description stringlengths 16 1.13k | isomeric_smiles stringlengths 5 503 |
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CMP-N-acetyl-beta-neuraminic acid is a nucleotide sugar used as a donor by glycosyltransferases for the synthesis of sugar chains It has a role as a mouse metabolite. It is functionally related to a N-acetyl-beta-neuraminic acid. It is a conjugate acid of a CMP-N-acetyl-beta-neuraminate(2-). | CC(=O)N[C@@H]1[C@H](C[C@](O[C@H]1[C@@H]([C@@H](CO)O)O)(C(=O)O)OP(=O)(O)OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=CC(=NC3=O)N)O)O)O |
N-ethyl-5'-carboxamidoadenosine is a derivative of adenosine in which the 5'-hydroxymethyl group is replaced by an N-ethylcarboxamido group. It has a role as an adenosine A1 receptor agonist, an adenosine A2A receptor agonist, an EC 3.1.4.* (phosphoric diester hydrolase) inhibitor, an antineoplastic agent and a vasodil... | CCNC(=O)[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)O |
Ecgonine benzoate is a benzoate ester metabolite of cocaine formed by hydrolysis of the methyl ester group, catalysed by carboxylesterases. It has a role as an epitope, a marine xenobiotic metabolite, a plant metabolite and a human xenobiotic metabolite. It is a tropane alkaloid and a benzoate ester. It is functionally... | CN1[C@H]2CC[C@@H]1[C@H]([C@H](C2)OC(=O)C3=CC=CC=C3)C(=O)O |
MLN-4760 is a L-histidine derivative that is L-histidine in which a hydrogen of the primary amino group is substituted by a (1S)-1-carboxy-3-methylbutyl group and the ring NH group is substituted by a 3,5-dichlorobenzyl group. It is a potent and selective human angiotensin-converting enzyme 2 (ACE2) inhibitor (IC50 = 0... | CC(C)C[C@@H](C(=O)O)N[C@@H](CC1=CN=CN1CC2=CC(=CC(=C2)Cl)Cl)C(=O)O |
N,N-dimethyl-L-prolinium is a quaternary ammonium ion. It is functionally related to a L-prolinium. It is a conjugate acid of a L-proline betaine. | C[N+]1(CCC[C@H]1C(=O)O)C |
(S)-octopamine is an octopamine. It is an enantiomer of a (R)-octopamine. | C1=CC(=CC=C1[C@@H](CN)O)O |
Ubiquinol-7 is a ubiquinol in which the polyprenyl substituent is heptaprenyl. It is an ubiquinol and a polyprenylhydroquinone. | CC1=C(C(=C(C(=C1O)OC)OC)O)C/C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/CCC=C(C)C |
1,5-dihydrocoenzyme F420 is the 1,5-dihydro derivative of coenzyme F420. It is a member of pyrimidoquinolines and a ribitol phosphate. It is functionally related to a coenzyme gamma-F420-2. It is a conjugate acid of a 1,5-dihydrocoenzyme F420(4-). | C[C@@H](C(=O)N[C@@H](CCC(=O)N[C@@H](CCC(=O)O)C(=O)O)C(=O)O)OP(=O)(O)OC[C@H]([C@H]([C@H](CN1C2=C(CC3=C1NC(=O)NC3=O)C=CC(=C2)O)O)O)O |
Alpha-adenosine is a purine nucleoside. | C1=NC(=C2C(=N1)N(C=N2)[C@H]3[C@H]([C@H]([C@@H](O3)CO)O)O)N |
Beta-D-allose is a D-allopyranose with a beta-configuration at the anomeric position. It is an enantiomer of a beta-L-allose. | C([C@@H]1[C@H]([C@H]([C@H]([C@@H](O1)O)O)O)O)O |
(2S,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6S)-6-[(2R,3S,4R,5R,6S)-4,5-Dihydroxy-2-(hydroxymethyl)-6-[(2R,3S,4R,5R,6S)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxan-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol is an oligosaccharide. | C([C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O[C@@H]2[C@H](O[C@H]([C@@H]([C@H]2O)O)O[C@@H]3[C@H](O[C@H]([C@@H]([C@H]3O)O)O[C@@H]4[C@H](O[C@@H]([C@@H]([C@H]4O)O)O)CO)CO)CO)O)O)O)O |
5'-deoxy-5'-fluoroadenosine is a member of adenosines and an organofluorine compound. | C1=NC(=C2C(=N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)CF)O)O)N |
All-trans-violaxanthin is the all-trans-stereoisomer of violaxanthin. It has a role as a food colouring. | C/C(=C\C=C\C=C(\C=C\C=C(\C=C\[C@@]12O[C@@]1(C[C@H](CC2(C)C)O)C)/C)/C)/C=C/C=C(/C=C/[C@@]34O[C@@]3(C[C@H](CC4(C)C)O)C)\C |
Prostaglandin D2 is a member of the class of prostaglandins D that is prosta-5,13-dien-1-oic acid substituted by hydroxy groups at positions 9 and 15 and an oxo group at position 11 (the 5Z,9alpha,13E,15S- stereoisomer). It has a role as a human metabolite and a mouse metabolite. It is a conjugate acid of a prostagland... | CCCCC[C@@H](/C=C/[C@@H]1[C@H]([C@H](CC1=O)O)C/C=C\CCCC(=O)O)O |
N-acetyl-alpha-neuraminyl-(2->3)-beta-D-galactosyl-(1->4)-alpha-D-glucose is an amino trisaccharide consisting of N-acetylneuraminic acid, D-galactopyranose and alpha-D-glucopyranose residues joined in sequence by (2->3) and (1->4) glycosidic bonds. | CC(=O)N[C@@H]1[C@H](C[C@@](O[C@H]1[C@@H]([C@@H](CO)O)O)(C(=O)O)O[C@H]2[C@H]([C@H](O[C@H]([C@@H]2O)O[C@@H]3[C@H](O[C@@H]([C@@H]([C@H]3O)O)O)CO)CO)O)O |
Ala-Ile-His is an oligopeptide. | CC[C@H](C)[C@@H](C(=O)N[C@@H](CC1=CN=CN1)C(=O)O)NC(=O)[C@H](C)N |
Diethylstilbestrol is an olefinic compound that is trans-hex-3-ene in which the hydrogens at positions 3 and 4 have been replaced by p-hydroxyphenyl groups. It has a role as an antineoplastic agent, a carcinogenic agent, a xenoestrogen, an EC 3.6.3.10 (H(+)/K(+)-exchanging ATPase) inhibitor, an antifungal agent, an end... | CC/C(=C(/CC)\C1=CC=C(C=C1)O)/C2=CC=C(C=C2)O |
BMS-214662 is a member of the class of benzodiazepines that is 2,3,4,5-tetrahydro-1H-1,4-benzodiazepine substituted by (1H-imidazol-5-yl)methyl, benzyl, (thiophen-2-yl)sulfonyl, and cyano groups at positions 1, 3R, 4 and 7, respectively. It is a potent inhibitor of farnesyltransferase (IC50 = 1.35nM) which was under cl... | C1[C@H](N(CC2=C(N1CC3=CN=CN3)C=CC(=C2)C#N)S(=O)(=O)C4=CC=CS4)CC5=CC=CC=C5 |
N-acetyl-L-methionine is an L-methionine derivative that is L-methionine in which one of the amine hydrogens is substituted by an acetyl group. It has a role as a nutraceutical. It is a N-acetyl-L-amino acid, a L-methionine derivative and a N-acetylmethionine. It is a conjugate acid of a N-acetyl-L-methionine(1-). It i... | CC(=O)N[C@@H](CCSC)C(=O)O |
1,2-dioleoyl-sn-glycero-3-phosphocholine(1+) is a 1,2-diacyl-sn-glycero-3-phosphocholine in which the phosphatidyl acyl groups are both oleoyl. It is a conjugate acid of a 1,2-dioleoyl-sn-glycero-3-phosphocholine. | CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@H](COP(=O)(O)OCC[N+](C)(C)C)OC(=O)CCCCCCC/C=C\CCCCCCCC |
(S)-wiskostatin is a 1-(3,6-dibromocarbazol-9-yl)-3-(dimethylamino)propan-2-ol that is the (S)-enantiomer of wiskostatin. | CN(C)C[C@@H](CN1C2=C(C=C(C=C2)Br)C3=C1C=CC(=C3)Br)O |
7,8-didemethyl-8-hydroxy-5-deazariboflavin is riboflavin in which the nitrogen at position 5 is replaced by CH and the methyl groups at positions 7 and 8 are substituted by hydrogen and hydroxy, respectively. It has a role as a prosthetic group. It is functionally related to a riboflavin. It is a conjugate acid of a 7,... | C1=CC(=O)C=C2C1=CC3=C(N2C[C@@H]([C@@H]([C@@H](CO)O)O)O)NC(=O)NC3=O |
Beta-D-altropyranose is a D-altropyranose that has beta- configuration at the anomeric centre. | C([C@@H]1[C@H]([C@H]([C@@H]([C@@H](O1)O)O)O)O)O |
(2R,4S)-2-methyltetrahydrofuran-2,3,3,4-tetrol is a tetrahydroxytetrahydrofuran in which the hydroxy groups are located at positions 2, 3, 4, and 4 and which is substituted by a methyl group at position 2 (the 2R,4S diastereoisomer). It has a role as an autoinducer. It is a tetrahydroxytetrahydrofuran, a ketone hydrate... | C[C@@]1(C([C@H](CO1)O)(O)O)O |
(1S,2R)-tranylcypromine(1+) is a primary ammonium ion obtained by protonation of the primary amino function of (1S,2R)-tranylcypromine. It is a conjugate acid of a (1S,2R)-tranylcypromine. It is an enantiomer of a (1R,2S)-tranylcypromine(1+). | C1[C@@H]([C@H]1[NH3+])C2=CC=CC=C2 |
Alpha-D-kanosamine(1+) is an organic cation obtained by protonation of the amino group of alpha-D-kanosamine. It is an organic cation and a primary ammonium ion. It is a conjugate acid of an alpha-D-kanosamine. | C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O)O)[NH3+])O)O |
2-deoxystreptamine(2+) is an organic cation obtained by protonation of the two free amino groups of 2-deoxystreptamine; major species at pH 7.3. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of a 2-deoxystreptamine(1+). | C1[C@H]([C@@H](C([C@@H]([C@H]1[NH3+])O)O)O)[NH3+] |
2,6-diamino-2,3,6-trideoxy-alpha-D-glucose(2+) is an organic cation obtained by protonation of the amino groups of 2,6-diamino-2,3,6-trideoxy-alpha-D-glucose. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of a 2,6-diamino-2,3,6-trideoxy-alpha-D-glucose. | C1[C@H]([C@H](O[C@@H]([C@H]1O)C[NH3+])O)[NH3+] |
2,6-diamino-2,3,6-trideoxy-alpha-D-glucose is a trideoxyhexose derivative that is alpha-D-glucose in which the 2 and 6-hydroxy groups are replaced by amino groups while the 3-hydroxy group is replaced by hydrogen. It is an amino sugar and a trideoxyhexose derivative. It is functionally related to an alpha-D-glucose. It... | C1[C@H]([C@H](O[C@@H]([C@H]1O)CN)O)N |
A90720A is a cyclodepsipeptide. | C[C@@H]1[C@@H](C(=O)N[C@H](C(=O)N[C@H]2CC[C@H](N(C2=O)[C@H](C(=O)N([C@H](C(=O)N[C@H](C(=O)O1)C(C)C)CC3=CC=C(C=C3)O)C)CC(C)C)O)CCCN=C(N)N)NC(=O)[C@@H](CC(C)C)NC(=O)[C@@H](COS(=O)(=O)O)O |
Epothilone A is an epithilone that is epothilone C in which the double bond in the macrocyclic lactone ring has been oxidised to the corresponding epoxide (the 13R,14S diastereoisomer). It has a role as an antineoplastic agent, a tubulin modulator, a metabolite and a microtubule-stabilising agent. It is an epoxide and ... | C[C@H]1CCC[C@@H]2[C@@H](O2)C[C@H](OC(=O)C[C@@H](C(C(=O)[C@@H]([C@H]1O)C)(C)C)O)/C(=C/C3=CSC(=N3)C)/C |
Eptifibatide is a synthetic homodetic cyclic peptide comprising N(alpha)-(3-sulfanylpropanoyl)homoarginyl, glycyl, aspartyl, tryptophyl, prolyl and cysteinamide residues connected in sequence and cyclised via a disulfide bond. Derived from a protein found in the venom of the southeastern pygmy rattlesnake, Sistrurus mi... | C1C[C@H]2C(=O)N[C@@H](CSSCCC(=O)N[C@H](C(=O)NCC(=O)N[C@H](C(=O)N[C@H](C(=O)N2C1)CC3=CNC4=CC=CC=C43)CC(=O)O)CCCCN=C(N)N)C(=O)N |
Glutathione amide is the dicarboxylic acid monoamide arising by formal condensation of the carboxylic acid group of the glycine residue of glutathione with ammonia. It is a glutathione derivative, a tripeptide and a dicarboxylic acid monoamide. It is a tautomer of a glutathione amide zwitterion. | C(CC(=O)N[C@@H](CS)C(=O)NCC(=O)N)[C@@H](C(=O)O)N |
Alpha-tyvelopyranose is the alpha-anomer of the pyranose form of tyvelose. | C[C@@H]1[C@H](C[C@@H]([C@H](O1)O)O)O |
5-aminoimidazole ribonucleoside is a 1-ribosylimidazole that is 5-aminoimidazole in which the hydrogen at position 1 has been replaced by a beta-D-ribofuranosyl group. It is a 1-ribosylimidazole, a primary amino compound, a ribonucleoside and an aminoimidazole. It is a conjugate base of a 5-aminoimidazol-3-ium ribonucl... | C1=C(N(C=N1)[C@H]2[C@@H]([C@@H]([C@H](O2)CO)O)O)N |
(2S,3S)-2,3-dihydro-3-hydroxyanthranilic acid is a 2,3-dihydro-3-hydroxyanthranilic acid in which both stereocentres have S-configuration. It is an enantiomer of a (2R,3R)-2,3-dihydro-3-hydroxyanthranilic acid. It is a tautomer of a (2S,3S)-2,3-dihydro-3-hydroxyanthranilic acid zwitterion. | C1=C[C@@H]([C@H](C(=C1)C(=O)O)N)O |
HP_dp02_0009 is an unsaturated heparin disaccharide that is 2N,6-O-disulfo-alpha-D-glucosamine in which the hydroxy group at position 4 has been glycosylated by 4-deoxy-2-O-sulfo-alpha-L-threo-hex-4-enopyranuronic acid. Sequence: DUA2S-GlcNS6S. It is an unsaturated heparin disaccharide, an oligosaccharide sulfate and a... | C1=C(O[C@H]([C@@H]([C@H]1O)OS(=O)(=O)O)O[C@@H]2[C@H](O[C@@H]([C@@H]([C@H]2O)NS(=O)(=O)O)O)COS(=O)(=O)O)C(=O)O |
HP_dp02_0008 is an unsaturated heparin disaccharide that is 2-deoxy-2-(sulfoamino)-alpha-D-glucopyranose in which the hydroxy group at position 4 has been glycosylated by a 4-deoxy-2-O-sulfo-alpha-L-threo-hex-4-enopyranosiduronic acid moiety. Sequence: DUA2S-GlcNS. It is an oligosaccharide sulfate, an unsaturated hepar... | C1=C(O[C@H]([C@@H]([C@H]1O)OS(=O)(=O)O)O[C@@H]2[C@H](O[C@@H]([C@@H]([C@H]2O)NS(=O)(=O)O)O)CO)C(=O)O |
3-thiaoctanoyl-CoA is a medium-chain fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (pentylsulfanyl)acetic acid. It is functionally related to an octanoyl-CoA and a 2-(pentylsulfanyl)acetic acid. | CCCCCSCC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)O |
N-carbamoyl-D-methionine is an N-carbamoyl-D-alpha-amino acid derived from D-methionine. It is a N-carbamoyl-D-alpha-amino acid and a D-methionine derivative. It is a conjugate acid of a N-carbamoyl-D-methioninate. It is an enantiomer of a N-carbamoyl-L-methionine. | CSCC[C@H](C(=O)O)NC(=O)N |
N-carbamoyl-D-valine is a N-carbamoylvaline. It is an enantiomer of a N-carbamoyl-L-valine. | CC(C)[C@H](C(=O)O)NC(=O)N |
Methyl N-acetyl-alpha-D-galactosaminide is an N-acetyl-alpha-D-galactosaminide having a methyl substituent at the anomeric position. | CC(=O)N[C@@H]1[C@H]([C@H]([C@H](O[C@@H]1OC)CO)O)O |
(S)-2-methylbutyric acid is the (S)-enantiomer of 2-methylbutanoic acid. It is a conjugate acid of a (S)-2-methylbutanoate. It is an enantiomer of a (R)-2-methylbutyric acid. | CC[C@H](C)C(=O)O |
1-hexadecanoyl-2-tetradecanoyl-sn-glycero-3-phosphate is a 1-acyl-2-tetradecanoyl-sn-glycero-3-phosphate in which the 1-acyl group is specified as hexadecanoyl (palmitoyl). It is a 1-acyl-2-tetradecanoyl-sn-glycero-3-phosphate and a tetradecanoate ester. It is a conjugate acid of a 1-hexadecanoyl-2-tetradecanoyl-sn-gly... | CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)O)OC(=O)CCCCCCCCCCCCC |
Beta-(1->4)-galactotriose is a galactotriose composed of three beta-D-galactopyranose units joined by (1->4)-linkages. | C([C@@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)O[C@H]2[C@H](O[C@H]([C@@H]([C@H]2O)O)O[C@H]3[C@H](O[C@H]([C@@H]([C@H]3O)O)O)CO)CO)O)O)O)O |
Beta-D-galactopyranosyl-(1->4)-beta-D-galactopyranose is a beta-D-galactopyranosyl-(1->4)-D-galactopyranose with a beta-configuration at the reducing-end anomeric centre. It has a role as a bacterial metabolite. | C([C@@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)O[C@H]2[C@H](O[C@H]([C@@H]([C@H]2O)O)O)CO)O)O)O)O |
3,6-anhydro-alpha-L-galactopyranose is an anhydrohexose obtained by formation of a ring across the 3 and 6 positions of alpha-L-galactopyranose. It has a role as a marine metabolite. It is an anhydrohexose and a bridged compound. It is functionally related to an alpha-L-galactose. | C1[C@H]2[C@H]([C@@H](O1)[C@@H]([C@@H](O2)O)O)O |
(R)-diclofop is a 2-[4-(2,4-dichlorophenoxy)phenoxy]propanoic acid that is the (R)-enantiomer of diclofop. It has a role as a phenoxy herbicide. It is an enantiomer of a (S)-diclofop. | C[C@H](C(=O)O)OC1=CC=C(C=C1)OC2=C(C=C(C=C2)Cl)Cl |
Haloxyfop-P is a 2-(4-{[3-chloro-5-(trifluoromethyl)pyridin-2-yl]oxy}phenoxy)propanoic acid that has R configuration. It is the most active enantiomer of the (racemic) herbicide haloxyfop and is used (particularly as the corresponding methyl and ethoxyethyl ester proherbicides (haloxyfop-P-methyl and haloxyfop-P-etotyl... | C[C@H](C(=O)O)OC1=CC=C(C=C1)OC2=C(C=C(C=N2)C(F)(F)F)Cl |
Purvalanol B is a purvalanol. It has a role as a protein kinase inhibitor. | CC(C)[C@H](CO)NC1=NC(=C2C(=N1)N(C=N2)C(C)C)NC3=CC(=C(C=C3)C(=O)O)Cl |
2-Nonen-4-one is an enone. | CCCCCC(=O)/C=C/C |
Tetrastearoyl cardiolipin is a cardiolipin derivative in which all four of the phosphatidyl acyl groups are specified as stearoyl (octadecanoyl). | CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCC(COP(=O)(O)OC[C@@H](COC(=O)CCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCC)O)OC(=O)CCCCCCCCCCCCCCCCC |
1-octadecanoyl-2-eicosanoyl-sn-glycero-3-phosphoethanolamine is a 1,2-diacyl-sn-glycero-3-phosphoethanolamine. | CCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCCCC)COP(=O)(O)OCCN |
1-hexadecanoyl-2-octadecanoyl-sn-glycero-3-phospho-(1'-sn-glycerol) is a 1,2-diacyl-sn-glycero-3-phospho-(1'-sn-glycerol) in which the 1- and 2-acyl groups are specified as hexadecanoyl (palmitoyl) and octadecanoyl (stearoyl) respectively. It is a conjugate acid of a 1-hexadecanoyl-2-octadecanoyl-sn-glycero-3-phospho-(... | CCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCC)COP(=O)(O)OC[C@H](CO)O |
UDP-N-acetyl-alpha-D-mannosamine is a UDP-N-acetyl-D-mannosamine in which the anomeric centre of the pyranose fragment has alpha-configuration. It is a conjugate acid of an UDP-N-acetyl-alpha-D-mannosamine(2-). | CC(=O)N[C@H]1[C@H]([C@@H]([C@H](O[C@@H]1OP(=O)(O)OP(=O)(O)OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=CC(=O)NC3=O)O)O)CO)O)O |
3-Hydroxypropenoate is a carboxylic acid. | C(=C/O)\C(=O)O |
Zeatin is a 6-isopentenylaminopurine. It has a role as a cytokinin. | C/C(=C\CNC1=NC=NC2=C1NC=N2)/CO |
Cyclo(L-His-L-Pro) is a homodetic cyclic peptide resulting from the formal condensation of both the amino and acid groups of L-histidine with the acid and amino groups of L-proline. It is a metabolite of thyrotropin-releasing hormone (TRH). It has a role as a human blood serum metabolite, a dopamine uptake inhibitor an... | C1C[C@H]2C(=O)N[C@H](C(=O)N2C1)CC3=CN=CN3 |
CI-4 is an organonitrogen compound and an organooxygen compound. It is functionally related to an alpha-amino acid. | C1C[C@H]2C(=O)N[C@H](C(=O)N2C1)CCCN=C(N)N |
(3R)-1'-(9-anthrylcarbonyl)-3-(morpholin-4-ylcarbonyl)-1,4'-bipiperidine is a member of anthracenes, a member of morpholines, a member of bipiperidines and a N-acylpiperidine. | C1C[C@H](CN(C1)C2CCN(CC2)C(=O)C3=C4C=CC=CC4=CC5=CC=CC=C53)C(=O)N6CCOCC6 |
Hexanoyl-CoA is a medium-chain fatty acyl-CoA having hexanoyl as the S-acyl group. It has a role as a human metabolite, an Escherichia coli metabolite and a mouse metabolite. It is functionally related to a hexanoic acid and a coenzyme A. It is a conjugate acid of a hexanoyl-CoA(4-). | CCCCCC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)O |
Lactobiono-1,5-lactone is a D-glucono-1,5-lactone. | C([C@@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)O[C@@H]2[C@H](OC(=O)[C@@H]([C@H]2O)O)CO)O)O)O)O |
(S)-dihydrolipoic acid is the (S)-enantiomer of dihydrolipoic acid. It is an enantiomer of a (R)-dihydrolipoic acid. | C(CCC(=O)O)C[C@@H](CCS)S |
D-glycero-alpha-D-manno-heptose 7-phosphate is the 1-alpha-anomer of D-glycero-D-manno-heptose 7-phosphate. It is a conjugate acid of a D-glycero-alpha-D-manno-heptose 7-phosphate(2-). | C([C@H]([C@@H]1[C@H]([C@@H]([C@@H]([C@H](O1)O)O)O)O)O)OP(=O)(O)O |
9-cis-retinoic acid is a retinoic acid in which the exocyclic double bonds have 7E,9Z,11E,13E geometry. It has a role as an antineoplastic agent, a retinoid X receptor agonist, a metabolite and a keratolytic drug. It is a conjugate acid of a 9-cis-retinoate. | CC1=C(C(CCC1)(C)C)/C=C/C(=C\C=C\C(=C\C(=O)O)\C)/C |
Glutamine hydroxamate is a hydroxamic acid that is L-glutamine hydroxylated at N-5. It is a glutamic acid derivative and a hydroxamic acid. It is functionally related to a L-glutamic acid. It is a tautomer of a glutamine hydroxamate zwitterion. | C(CC(=O)NO)[C@@H](C(=O)O)N |
DT2 is an oligonucleotide comprised of two thymidine residues connected via a 3'->5' phosphodiester linkage. It contains a dTMP 3'-end residue. | CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)COP(=O)(O)O[C@H]3C[C@@H](O[C@@H]3CO)N4C=C(C(=O)NC4=O)C)O |
5alpha-Androstan-3alpha-ol is a 3-hydroxy steroid. It has a role as an androgen. | C[C@@]12CCC[C@H]1[C@@H]3CC[C@H]4C[C@@H](CC[C@@]4([C@H]3CC2)C)O |
L-cycloserine is a 4-amino-1,2-oxazolidin-3-one that has S configuration. An antibiotic isolated from Erwinia uredovora. It has a role as an anticonvulsant, an EC 2.3.1.50 (serine C-palmitoyltransferase) inhibitor and an anti-HIV agent. It is an enantiomer of a D-cycloserine. | C1[C@@H](C(=O)NO1)N |
Demoxytocin is a heterodetic cyclic peptide that is the synthetic analog of the peptide hormone oxytocin where the free amino group in the half-cystine residue is replaced by hydrogen. The mechanism of action and pharmacological properties of demoxytocin and oxytocin are similar. The drug affects the permeability of th... | CC[C@H](C)[C@H]1C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CSSCCC(=O)N[C@H](C(=O)N1)CC2=CC=C(C=C2)O)C(=O)N3CCC[C@H]3C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N)CC(=O)N)CCC(=O)N |
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