| data_C |
| |
| _chem_comp.id C |
| _chem_comp.name "CYTIDINE-5'-MONOPHOSPHATE" |
| _chem_comp.type "RNA LINKING" |
| _chem_comp.pdbx_type ATOMN |
| _chem_comp.formula "C9 H14 N3 O8 P" |
| _chem_comp.mon_nstd_parent_comp_id ? |
| _chem_comp.pdbx_synonyms ? |
| _chem_comp.pdbx_formal_charge 0 |
| _chem_comp.pdbx_initial_date 1999-07-08 |
| _chem_comp.pdbx_modified_date 2011-06-04 |
| _chem_comp.pdbx_ambiguous_flag N |
| _chem_comp.pdbx_release_status REL |
| _chem_comp.pdbx_replaced_by ? |
| _chem_comp.pdbx_replaces ? |
| _chem_comp.formula_weight 323.197 |
| _chem_comp.one_letter_code C |
| _chem_comp.three_letter_code C |
| _chem_comp.pdbx_model_coordinates_details ? |
| _chem_comp.pdbx_model_coordinates_missing_flag N |
| _chem_comp.pdbx_ideal_coordinates_details ? |
| _chem_comp.pdbx_ideal_coordinates_missing_flag N |
| _chem_comp.pdbx_model_coordinates_db_code ? |
| _chem_comp.pdbx_subcomponent_list ? |
| _chem_comp.pdbx_processing_site RCSB |
| |
| loop_ |
| _chem_comp_atom.comp_id |
| _chem_comp_atom.atom_id |
| _chem_comp_atom.alt_atom_id |
| _chem_comp_atom.type_symbol |
| _chem_comp_atom.charge |
| _chem_comp_atom.pdbx_align |
| _chem_comp_atom.pdbx_aromatic_flag |
| _chem_comp_atom.pdbx_leaving_atom_flag |
| _chem_comp_atom.pdbx_stereo_config |
| _chem_comp_atom.pdbx_backbone_atom_flag |
| _chem_comp_atom.pdbx_n_terminal_atom_flag |
| _chem_comp_atom.pdbx_c_terminal_atom_flag |
| _chem_comp_atom.model_Cartn_x |
| _chem_comp_atom.model_Cartn_y |
| _chem_comp_atom.model_Cartn_z |
| _chem_comp_atom.pdbx_model_Cartn_x_ideal |
| _chem_comp_atom.pdbx_model_Cartn_y_ideal |
| _chem_comp_atom.pdbx_model_Cartn_z_ideal |
| _chem_comp_atom.pdbx_component_atom_id |
| _chem_comp_atom.pdbx_component_comp_id |
| _chem_comp_atom.pdbx_ordinal |
| C OP3 O3P O 0 1 N Y N N N N 26.803 20.514 -11.017 2.147 -1.021 -4.678 OP3 C 1 |
| C P P P 0 1 N N N N N N 27.386 20.433 -12.503 1.049 -0.039 -4.028 P C 2 |
| C OP1 O1P O 0 1 N N N N N N 26.539 21.293 -13.322 1.692 1.237 -3.646 OP1 C 3 |
| C OP2 O2P O 0 1 N N N N N N 27.570 19.015 -12.877 -0.116 0.246 -5.102 OP2 C 4 |
| C "O5'" O5* O 0 1 N N N N N N 28.830 21.055 -12.361 0.415 -0.733 -2.721 "O5'" C 5 |
| C "C5'" C5* C 0 1 N N N N N N 29.051 22.423 -11.973 -0.546 0.181 -2.193 "C5'" C 6 |
| C "C4'" C4* C 0 1 N N R N N N 30.525 22.652 -11.850 -1.189 -0.419 -0.942 "C4'" C 7 |
| C "O4'" O4* O 0 1 N N N N N N 30.993 22.001 -10.600 -0.190 -0.648 0.076 "O4'" C 8 |
| C "C3'" C3* C 0 1 N N S N N N 31.457 22.096 -12.933 -2.178 0.583 -0.307 "C3'" C 9 |
| C "O3'" O3* O 0 1 N N N N N N 31.346 22.915 -14.074 -3.518 0.283 -0.703 "O3'" C 10 |
| C "C2'" C2* C 0 1 N N R N N N 32.751 22.157 -12.194 -2.001 0.373 1.215 "C2'" C 11 |
| C "O2'" O2* O 0 1 N N N N N N 33.186 23.463 -12.031 -3.228 -0.059 1.806 "O2'" C 12 |
| C "C1'" C1* C 0 1 N N R N N N 32.361 21.627 -10.851 -0.924 -0.729 1.317 "C1'" C 13 |
| C N1 N1 N 0 1 N N N N N N 32.476 20.131 -10.779 -0.036 -0.470 2.453 N1 C 14 |
| C C2 C2 C 0 1 N N N N N N 33.674 19.589 -10.493 0.652 0.683 2.514 C2 C 15 |
| C O2 O2 O 0 1 N N N N N N 34.680 20.354 -10.277 0.529 1.504 1.620 O2 C 16 |
| C N3 N3 N 0 1 N N N N N N 33.855 18.230 -10.434 1.467 0.945 3.535 N3 C 17 |
| C C4 C4 C 0 1 N N N N N N 32.804 17.495 -10.663 1.620 0.070 4.520 C4 C 18 |
| C N4 N4 N 0 1 N N N N N N 32.905 16.139 -10.606 2.464 0.350 5.569 N4 C 19 |
| C C5 C5 C 0 1 N N N N N N 31.488 18.044 -10.975 0.916 -1.151 4.483 C5 C 20 |
| C C6 C6 C 0 1 N N N N N N 31.389 19.360 -11.041 0.087 -1.399 3.442 C6 C 21 |
| C HOP3 3HOP H 0 0 N N N N N N 27.354 19.953 -10.483 2.501 -0.569 -5.456 HOP3 C 22 |
| C HOP2 2HOP H 0 0 N N N N N N 28.121 18.454 -12.343 -0.508 -0.608 -5.323 HOP2 C 23 |
| C "H5'" 1H5* H 0 1 N N N N N N 28.562 23.147 -12.665 -1.315 0.371 -2.941 "H5'" C 24 |
| C "H5''" 2H5* H 0 0 N N N N N N 28.496 22.699 -11.045 -0.052 1.118 -1.933 "H5''" C 25 |
| C "H4'" H4* H 0 1 N N N N N N 30.596 23.763 -11.911 -1.699 -1.350 -1.188 "H4'" C 26 |
| C "H3'" H3* H 0 1 N N N N N N 31.269 21.074 -13.339 -1.917 1.604 -0.586 "H3'" C 27 |
| C "HO3'" H3T H 0 0 N Y N N N N 31.923 22.570 -14.745 -4.088 0.939 -0.278 "HO3'" C 28 |
| C "H2'" H2* H 0 1 N N N N N N 33.568 21.607 -12.716 -1.653 1.290 1.689 "H2'" C 29 |
| C "HO2'" 2HO* H 0 0 N N N N N N 34.010 23.501 -11.560 -3.874 0.644 1.656 "HO2'" C 30 |
| C "H1'" H1* H 0 1 N N N N N N 33.051 22.057 -10.088 -1.392 -1.708 1.418 "H1'" C 31 |
| C H41 1H4 H 0 1 N N N N N N 33.824 15.755 -10.388 2.950 1.189 5.590 H41 C 32 |
| C H42 2H4 H 0 1 N N N N N N 32.564 15.734 -11.478 2.571 -0.289 6.290 H42 C 33 |
| C H5 H5 H 0 1 N N N N N N 30.568 17.464 -11.160 1.030 -1.873 5.278 H5 C 34 |
| C H6 H6 H 0 1 N N N N N N 30.417 19.806 -11.309 -0.465 -2.326 3.393 H6 C 35 |
| |
| loop_ |
| _chem_comp_bond.comp_id |
| _chem_comp_bond.atom_id_1 |
| _chem_comp_bond.atom_id_2 |
| _chem_comp_bond.value_order |
| _chem_comp_bond.pdbx_aromatic_flag |
| _chem_comp_bond.pdbx_stereo_config |
| _chem_comp_bond.pdbx_ordinal |
| C OP3 P SING N N 1 |
| C OP3 HOP3 SING N N 2 |
| C P OP1 DOUB N N 3 |
| C P OP2 SING N N 4 |
| C P "O5'" SING N N 5 |
| C OP2 HOP2 SING N N 6 |
| C "O5'" "C5'" SING N N 7 |
| C "C5'" "C4'" SING N N 8 |
| C "C5'" "H5'" SING N N 9 |
| C "C5'" "H5''" SING N N 10 |
| C "C4'" "O4'" SING N N 11 |
| C "C4'" "C3'" SING N N 12 |
| C "C4'" "H4'" SING N N 13 |
| C "O4'" "C1'" SING N N 14 |
| C "C3'" "O3'" SING N N 15 |
| C "C3'" "C2'" SING N N 16 |
| C "C3'" "H3'" SING N N 17 |
| C "O3'" "HO3'" SING N N 18 |
| C "C2'" "O2'" SING N N 19 |
| C "C2'" "C1'" SING N N 20 |
| C "C2'" "H2'" SING N N 21 |
| C "O2'" "HO2'" SING N N 22 |
| C "C1'" N1 SING N N 23 |
| C "C1'" "H1'" SING N N 24 |
| C N1 C2 SING N N 25 |
| C N1 C6 SING N N 26 |
| C C2 O2 DOUB N N 27 |
| C C2 N3 SING N N 28 |
| C N3 C4 DOUB N N 29 |
| C C4 N4 SING N N 30 |
| C C4 C5 SING N N 31 |
| C N4 H41 SING N N 32 |
| C N4 H42 SING N N 33 |
| C C5 C6 DOUB N N 34 |
| C C5 H5 SING N N 35 |
| C C6 H6 SING N N 36 |
| |
| loop_ |
| _pdbx_chem_comp_descriptor.comp_id |
| _pdbx_chem_comp_descriptor.type |
| _pdbx_chem_comp_descriptor.program |
| _pdbx_chem_comp_descriptor.program_version |
| _pdbx_chem_comp_descriptor.descriptor |
| C SMILES ACDLabs 10.04 O=C1N=C(N)C=CN1C2OC(C(O)C2O)COP(=O)(O)O |
| C SMILES_CANONICAL CACTVS 3.341 NC1=NC(=O)N(C=C1)[C@@H]2O[C@H](CO[P](O)(O)=O)[C@@H](O)[C@H]2O |
| C SMILES CACTVS 3.341 NC1=NC(=O)N(C=C1)[CH]2O[CH](CO[P](O)(O)=O)[CH](O)[CH]2O |
| C SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 C1=CN(C(=O)N=C1N)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)O)O)O |
| C SMILES "OpenEye OEToolkits" 1.5.0 C1=CN(C(=O)N=C1N)C2C(C(C(O2)COP(=O)(O)O)O)O |
| C InChI InChI 1.03 InChI=1S/C9H14N3O8P/c10-5-1-2-12(9(15)11-5)8-7(14)6(13)4(20-8)3-19-21(16,17)18/h1-2,4,6-8,13-14H,3H2,(H2,10,11,15)(H2,16,17,18)/t4-,6-,7-,8-/m1/s1 |
| C InChIKey InChI 1.03 IERHLVCPSMICTF-XVFCMESISA-N |
| |
| loop_ |
| _pdbx_chem_comp_identifier.comp_id |
| _pdbx_chem_comp_identifier.type |
| _pdbx_chem_comp_identifier.program |
| _pdbx_chem_comp_identifier.program_version |
| _pdbx_chem_comp_identifier.identifier |
| C "SYSTEMATIC NAME" ACDLabs 10.04 "5'-cytidylic acid" |
| C "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "[(2R,3S,4R,5R)-5-(4-amino-2-oxo-pyrimidin-1-yl)-3,4-dihydroxy-oxolan-2-yl]methyl dihydrogen phosphate" |
| |
| loop_ |
| _pdbx_chem_comp_audit.comp_id |
| _pdbx_chem_comp_audit.action_type |
| _pdbx_chem_comp_audit.date |
| _pdbx_chem_comp_audit.processing_site |
| C 'Create component' 1999-07-08 RCSB |
| C 'Modify descriptor' 2011-06-04 RCSB |
| |
| _pdbe_chem_comp_drugbank_details.comp_id C |
| _pdbe_chem_comp_drugbank_details.drugbank_id DB03403 |
| _pdbe_chem_comp_drugbank_details.type 'small molecule' |
| _pdbe_chem_comp_drugbank_details.name "Cytidine-5'-Monophosphate" |
| _pdbe_chem_comp_drugbank_details.description |
| "A pyrimidine ribonucleoside 5'-monophosphate having cytosine as the nucleobase." |
| _pdbe_chem_comp_drugbank_details.cas_number 63-37-6 |
| _pdbe_chem_comp_drugbank_details.mechanism_of_action ? |
| # |
| loop_ |
| _pdbe_chem_comp_synonyms.comp_id |
| _pdbe_chem_comp_synonyms.name |
| _pdbe_chem_comp_synonyms.provenance |
| _pdbe_chem_comp_synonyms.type |
| C "5'-CMP" DrugBank ? |
| C CMP DrugBank ? |
| C 'Cytidine monophosphate' DrugBank ? |
| C cytidylate DrugBank ? |
| C 'Cytidylic acid' DrugBank ? |
| C pC DrugBank ? |
| # |
| _pdbe_chem_comp_drugbank_classification.comp_id C |
| _pdbe_chem_comp_drugbank_classification.drugbank_id DB03403 |
| _pdbe_chem_comp_drugbank_classification.parent 'Pyrimidine ribonucleoside monophosphates' |
| _pdbe_chem_comp_drugbank_classification.kingdom 'Organic compounds' |
| _pdbe_chem_comp_drugbank_classification.class 'Pyrimidine nucleotides' |
| _pdbe_chem_comp_drugbank_classification.superclass 'Nucleosides, nucleotides, and analogues' |
| _pdbe_chem_comp_drugbank_classification.description |
| 'This compound belongs to the class of organic compounds known as pyrimidine ribonucleoside monophosphates. These are pyrimidine ribobucleotides with monophosphate group linked to the ribose moiety.' |
| # |
| loop_ |
| _pdbe_chem_comp_drugbank_targets.comp_id |
| _pdbe_chem_comp_drugbank_targets.drugbank_id |
| _pdbe_chem_comp_drugbank_targets.name |
| _pdbe_chem_comp_drugbank_targets.organism |
| _pdbe_chem_comp_drugbank_targets.uniprot_id |
| _pdbe_chem_comp_drugbank_targets.pharmacologically_active |
| _pdbe_chem_comp_drugbank_targets.ordinal |
| C DB03403 'Uridine-cytidine kinase 2' Humans Q9BZX2 unknown 1 |
| C DB03403 '3-deoxy-manno-octulosonate cytidylyltransferase' 'Escherichia coli' P42216 unknown 2 |
| C DB03403 '2-C-methyl-D-erythritol 2,4-cyclodiphosphate synthase' 'Shigella flexneri' P62619 unknown 3 |
| C DB03403 'Bifunctional enzyme IspD/IspF' 'Campylobacter jejuni subsp. jejuni serotype O:2 (strain ATCC 700819 / NCTC 11168)' Q9PM68 unknown 4 |
| C DB03403 'UMP-CMP kinase' Humans P30085 unknown 5 |
| C DB03403 '2-C-methyl-D-erythritol 2,4-cyclodiphosphate synthase' 'Thermus thermophilus (strain HB8 / ATCC 27634 / DSM 579)' Q8RQP5 unknown 6 |
| C DB03403 'Cytidylate kinase' 'Escherichia coli (strain K12)' P0A6I0 unknown 7 |
| C DB03403 'Coenzyme A biosynthesis bifunctional protein CoaBC' 'Escherichia coli (strain K12)' P0ABQ0 unknown 8 |
| C DB03403 Alpha-2,3-/2,8-sialyltransferase 'Campylobacter jejuni' Q9LAK3 unknown 9 |
| # |
| loop_ |
| _software.name |
| _software.version |
| _software.description |
| rdkit 2023.09.6 'Core functionality.' |
| pdbeccdutils 0.8.6 'Wrapper to provide 2D templates and molecular fragments.' |
| # |
| loop_ |
| _pdbe_chem_comp_atom_depiction.comp_id |
| _pdbe_chem_comp_atom_depiction.atom_id |
| _pdbe_chem_comp_atom_depiction.element |
| _pdbe_chem_comp_atom_depiction.model_Cartn_x |
| _pdbe_chem_comp_atom_depiction.model_Cartn_y |
| _pdbe_chem_comp_atom_depiction.pdbx_ordinal |
| C OP3 O 11.218 -6.129 1 |
| C P P 10.336 -4.915 2 |
| C OP1 O 11.550 -4.033 3 |
| C OP2 O 9.123 -5.797 4 |
| C "O5'" O 9.455 -3.701 5 |
| C "C5'" C 7.963 -3.858 6 |
| C "C4'" C 7.081 -2.645 7 |
| C "O4'" O 7.545 -1.218 8 |
| C "C3'" C 5.581 -2.645 9 |
| C "O3'" O 4.699 -3.858 10 |
| C "C2'" C 5.118 -1.218 11 |
| C "O2'" O 3.691 -0.755 12 |
| C "C1'" C 6.331 -0.337 13 |
| C N1 N 6.331 1.163 14 |
| C C2 C 7.630 1.914 15 |
| C O2 O 8.929 1.163 16 |
| C N3 N 7.630 3.413 17 |
| C C4 C 6.331 4.163 18 |
| C N4 N 6.331 5.663 19 |
| C C5 C 5.032 3.413 20 |
| C C6 C 5.032 1.914 21 |
| # |
| loop_ |
| _pdbe_chem_comp_bond_depiction.comp_id |
| _pdbe_chem_comp_bond_depiction.atom_id_1 |
| _pdbe_chem_comp_bond_depiction.atom_id_2 |
| _pdbe_chem_comp_bond_depiction.value_order |
| _pdbe_chem_comp_bond_depiction.bond_dir |
| _pdbe_chem_comp_bond_depiction.pdbx_ordinal |
| C OP3 P SINGLE NONE 1 |
| C P OP1 DOUBLE NONE 2 |
| C P OP2 SINGLE NONE 3 |
| C P "O5'" SINGLE NONE 4 |
| C "O5'" "C5'" SINGLE NONE 5 |
| C "C4'" "C5'" SINGLE BEGINDASH 6 |
| C "C4'" "O4'" SINGLE NONE 7 |
| C "C4'" "C3'" SINGLE NONE 8 |
| C "O4'" "C1'" SINGLE NONE 9 |
| C "C3'" "O3'" SINGLE BEGINWEDGE 10 |
| C "C3'" "C2'" SINGLE NONE 11 |
| C "C2'" "O2'" SINGLE BEGINWEDGE 12 |
| C "C2'" "C1'" SINGLE NONE 13 |
| C "C1'" N1 SINGLE BEGINDASH 14 |
| C N1 C2 SINGLE NONE 15 |
| C N1 C6 SINGLE NONE 16 |
| C C2 O2 DOUBLE NONE 17 |
| C C2 N3 SINGLE NONE 18 |
| C N3 C4 DOUBLE NONE 19 |
| C C4 N4 SINGLE NONE 20 |
| C C4 C5 SINGLE NONE 21 |
| C C5 C6 DOUBLE NONE 22 |
| # |
| loop_ |
| _pdbe_chem_comp_substructure.comp_id |
| _pdbe_chem_comp_substructure.substructure_name |
| _pdbe_chem_comp_substructure.id |
| _pdbe_chem_comp_substructure.substructure_type |
| _pdbe_chem_comp_substructure.substructure_smiles |
| _pdbe_chem_comp_substructure.substructure_inchis |
| _pdbe_chem_comp_substructure.substructure_inchikeys |
| C MurckoScaffold S1 scaffold 'O=c1ncccn1[C@H]1CCCO1' InChI=1S/C8H10N2O2/c11-8-9-4-2-5-10(8)7-3-1-6-12-7/h2,4-5,7H,1,3,6H2/t7-/m1/s1 AKXKPKRAUWTVBW-SSDOTTSWSA-N |
| C phosphate F1 fragment O=P(O)(O)O InChI=1S/H3O4P/c1-5(2,3)4/h(H3,1,2,3,4) NBIIXXVUZAFLBC-UHFFFAOYSA-N |
| C pyrimidine F2 fragment c1cncnc1 InChI=1S/C4H4N2/c1-2-5-4-6-3-1/h1-4H CZPWVGJYEJSRLH-UHFFFAOYSA-N |
| C ribose F3 fragment OCC1OCC(O)C1O InChI=1S/C5H10O4/c6-1-4-5(8)3(7)2-9-4/h3-8H,1-2H2 KZVAAIRBJJYZOW-UHFFFAOYSA-N |
| # |
| loop_ |
| _pdbe_chem_comp_substructure_mapping.comp_id |
| _pdbe_chem_comp_substructure_mapping.atom_id |
| _pdbe_chem_comp_substructure_mapping.substructure_id |
| _pdbe_chem_comp_substructure_mapping.substructure_ordinal |
| C "C4'" S1 1 |
| C "O4'" S1 1 |
| C "C3'" S1 1 |
| C "C2'" S1 1 |
| C "C1'" S1 1 |
| C N1 S1 1 |
| C C2 S1 1 |
| C O2 S1 1 |
| C N3 S1 1 |
| C C4 S1 1 |
| C C5 S1 1 |
| C C6 S1 1 |
| C OP3 F1 1 |
| C P F1 1 |
| C OP1 F1 1 |
| C OP2 F1 1 |
| C "O5'" F1 1 |
| C C5 F2 1 |
| C C4 F2 1 |
| C N3 F2 1 |
| C C2 F2 1 |
| C N1 F2 1 |
| C C6 F2 1 |
| C "C2'" F3 1 |
| C "C3'" F3 1 |
| C "C4'" F3 1 |
| C "O4'" F3 1 |
| C "C1'" F3 1 |
| C "C5'" F3 1 |
| C "O5'" F3 1 |
| C "O3'" F3 1 |
| C "O2'" F3 1 |
| # |
| _pdbe_chem_comp_rdkit_properties.comp_id C |
| _pdbe_chem_comp_rdkit_properties.exactmw 323.052 |
| _pdbe_chem_comp_rdkit_properties.amw 323.198 |
| _pdbe_chem_comp_rdkit_properties.lipinskiHBA 11 |
| _pdbe_chem_comp_rdkit_properties.lipinskiHBD 6 |
| _pdbe_chem_comp_rdkit_properties.NumRotatableBonds 9 |
| _pdbe_chem_comp_rdkit_properties.NumHBD 5 |
| _pdbe_chem_comp_rdkit_properties.NumHBA 11 |
| _pdbe_chem_comp_rdkit_properties.NumHeavyAtoms 21 |
| _pdbe_chem_comp_rdkit_properties.NumAtoms 35 |
| _pdbe_chem_comp_rdkit_properties.NumHeteroatoms 12 |
| _pdbe_chem_comp_rdkit_properties.NumAmideBonds 0 |
| _pdbe_chem_comp_rdkit_properties.FractionCSP3 0.556 |
| _pdbe_chem_comp_rdkit_properties.NumRings 2 |
| _pdbe_chem_comp_rdkit_properties.NumAromaticRings 1 |
| _pdbe_chem_comp_rdkit_properties.NumAliphaticRings 1 |
| _pdbe_chem_comp_rdkit_properties.NumSaturatedRings 1 |
| _pdbe_chem_comp_rdkit_properties.NumHeterocycles 2 |
| _pdbe_chem_comp_rdkit_properties.NumAromaticHeterocycles 1 |
| _pdbe_chem_comp_rdkit_properties.NumSaturatedHeterocycles 1 |
| _pdbe_chem_comp_rdkit_properties.NumAliphaticHeterocycles 1 |
| _pdbe_chem_comp_rdkit_properties.NumSpiroAtoms 0 |
| _pdbe_chem_comp_rdkit_properties.NumBridgeheadAtoms 0 |
| _pdbe_chem_comp_rdkit_properties.NumAtomStereoCenters 4 |
| _pdbe_chem_comp_rdkit_properties.NumUnspecifiedAtomStereoCenters 0 |
| _pdbe_chem_comp_rdkit_properties.labuteASA 137.487 |
| _pdbe_chem_comp_rdkit_properties.tpsa 177.360 |
| _pdbe_chem_comp_rdkit_properties.CrippenClogP -1.927 |
| _pdbe_chem_comp_rdkit_properties.CrippenMR 66.113 |
| _pdbe_chem_comp_rdkit_properties.chi0v 10.449 |
| _pdbe_chem_comp_rdkit_properties.chi1v 6.257 |
| _pdbe_chem_comp_rdkit_properties.chi2v 2.246 |
| _pdbe_chem_comp_rdkit_properties.chi3v 2.246 |
| _pdbe_chem_comp_rdkit_properties.chi4v 1.356 |
| _pdbe_chem_comp_rdkit_properties.chi0n 23.555 |
| _pdbe_chem_comp_rdkit_properties.chi1n 11.324 |
| _pdbe_chem_comp_rdkit_properties.chi2n 1.931 |
| _pdbe_chem_comp_rdkit_properties.chi3n 1.931 |
| _pdbe_chem_comp_rdkit_properties.chi4n 1.161 |
| _pdbe_chem_comp_rdkit_properties.hallKierAlpha -1.330 |
| _pdbe_chem_comp_rdkit_properties.kappa1 5.704 |
| _pdbe_chem_comp_rdkit_properties.kappa2 5.812 |
| _pdbe_chem_comp_rdkit_properties.kappa3 3.656 |
| _pdbe_chem_comp_rdkit_properties.Phi 1.579 |
| # |
| loop_ |
| _pdbe_chem_comp_external_mappings.comp_id |
| _pdbe_chem_comp_external_mappings.source |
| _pdbe_chem_comp_external_mappings.resource |
| _pdbe_chem_comp_external_mappings.resource_id |
| C UniChem ChEMBL CHEMBL307679 |
| C UniChem DrugBank DB03403 |
| C UniChem 'KEGG LIGAND' C00055 |
| C UniChem ChEBI 17361 |
| C UniChem ZINC ZINC000003861744 |
| C UniChem eMolecules 496251 |
| C UniChem fdasrs F469818O25 |
| C UniChem SureChEMBL SCHEMBL16189 |
| C UniChem HMDB HMDB0000095 |
| C UniChem 'PubChem TPHARMA' 14752809 |
| C UniChem 'PubChem TPHARMA' 14801515 |
| C UniChem PubChem 6131 |
| C UniChem NMRShiftDB 60021148 |
| C UniChem ACTor 162756-87-8 |
| C UniChem Nikkaji J60.869F |
| C UniChem BindingDb 50310540 |
| C UniChem 'EPA CompTox Dashboard' DTXSID50889322 |
| C UniChem MetaboLights MTBLC17361 |
| C UniChem BRENDA 100 |
| C UniChem BRENDA 102643 |
| C UniChem BRENDA 105789 |
| C UniChem BRENDA 124491 |
| C UniChem BRENDA 1572 |
| C UniChem BRENDA 16658 |
| C UniChem BRENDA 210730 |
| C UniChem BRENDA 24116 |
| C UniChem BRENDA 24532 |
| C UniChem BRENDA 47166 |
| C UniChem BRENDA 67069 |
| C UniChem MedChemExpress HY-W009162 |
| C UniChem 'Probes And Drugs' PD059654 |
| C UniChem CCDC WIWYIO |
| # |
| loop_ |
| _pdbe_chem_comp_rdkit_conformer.comp_id |
| _pdbe_chem_comp_rdkit_conformer.atom_id |
| _pdbe_chem_comp_rdkit_conformer.Cartn_x_rdkit |
| _pdbe_chem_comp_rdkit_conformer.Cartn_y_rdkit |
| _pdbe_chem_comp_rdkit_conformer.Cartn_z_rdkit |
| _pdbe_chem_comp_rdkit_conformer.rdkit_method |
| _pdbe_chem_comp_rdkit_conformer.rdkit_ordinal |
| C OP3 3.558 2.639 -1.696 ETKDGv3 1 |
| C P 3.829 2.734 -0.025 ETKDGv3 2 |
| C OP1 5.159 2.098 0.319 ETKDGv3 3 |
| C OP2 3.865 4.363 0.430 ETKDGv3 4 |
| C "O5'" 2.573 1.958 0.829 ETKDGv3 5 |
| C "C5'" 2.479 0.627 0.377 ETKDGv3 6 |
| C "C4'" 1.396 -0.098 1.180 ETKDGv3 7 |
| C "O4'" 0.146 0.515 0.967 ETKDGv3 8 |
| C "C3'" 1.271 -1.561 0.778 ETKDGv3 9 |
| C "O3'" 2.166 -2.361 1.507 ETKDGv3 10 |
| C "C2'" -0.181 -1.868 1.091 ETKDGv3 11 |
| C "O2'" -0.336 -2.574 2.301 ETKDGv3 12 |
| C "C1'" -0.838 -0.479 1.165 ETKDGv3 13 |
| C N1 -1.901 -0.347 0.157 ETKDGv3 14 |
| C C2 -1.617 -0.162 -1.245 ETKDGv3 15 |
| C O2 -0.433 -0.066 -1.663 ETKDGv3 16 |
| C N3 -2.702 -0.092 -2.176 ETKDGv3 17 |
| C C4 -3.937 -0.217 -1.787 ETKDGv3 18 |
| C N4 -4.990 -0.142 -2.747 ETKDGv3 19 |
| C C5 -4.255 -0.443 -0.360 ETKDGv3 20 |
| C C6 -3.277 -0.507 0.548 ETKDGv3 21 |
| C HOP3 3.982 1.790 -1.980 ETKDGv3 22 |
| C HOP2 4.558 4.772 -0.147 ETKDGv3 23 |
| C "H5'" 3.444 0.089 0.529 ETKDGv3 24 |
| C "H5''" 2.200 0.601 -0.700 ETKDGv3 25 |
| C "H4'" 1.647 -0.026 2.264 ETKDGv3 26 |
| C "H3'" 1.449 -1.679 -0.318 ETKDGv3 27 |
| C "HO3'" 2.139 -3.261 1.090 ETKDGv3 28 |
| C "H2'" -0.617 -2.482 0.272 ETKDGv3 29 |
| C "HO2'" 0.072 -2.034 3.029 ETKDGv3 30 |
| C "H1'" -1.271 -0.314 2.178 ETKDGv3 31 |
| C H41 -5.987 -0.242 -2.454 ETKDGv3 32 |
| C H42 -4.775 0.015 -3.757 ETKDGv3 33 |
| C H5 -5.285 -0.562 -0.049 ETKDGv3 34 |
| C H6 -3.533 -0.682 1.586 ETKDGv3 35 |
| # |
