| { |
| "archetype": { |
| "ID": "GS00027", |
| "name": "DGalpb1-4DGlcpNAcb1-6[DNeup5Aca2-3DGalpb1-4DGlcpNAcb1-2]DManpa1-6[DGalpb1-4[LFucpa1-3]DGlcpNAcb1-2DManpa1-3]DManpb1-4DGlcpNAcb1-4DGlcpNAcb1-OH", |
| "glycam": "DGalpb1-4DGlcpNAcb1-6[DNeup5Aca2-3DGalpb1-4DGlcpNAcb1-2]DManpa1-6[DGalpb1-4[LFucpa1-3]DGlcpNAcb1-2DManpa1-3]DManpb1-4DGlcpNAcb1-4DGlcpNAc", |
| "iupac": "Neu5Ac(a2-3)Gal(b1-4)GlcNAc(b1-2)[Gal(b1-4)GlcNAc(b1-6)]Man(a1-6)[Fuc(a1-3)[Gal(b1-4)]GlcNAc(b1-2)Man(a1-3)]Man(b1-4)GlcNAc(b1-4)GlcNAc", |
| "iupac_extended": "β-D-Galp-(1→4)[α-L-Fucp-(1→3)]-β-D-GlcpNAc-(1→2)-α-D-Manp-(1→3)[α-D-Neup5Ac-(2→3)-β-D-Galp-(1→4)-β-D-GlcpNAc-(1→2)[β-D-Galp-(1→4)-β-D-GlcpNAc-(1→6)]-α-D-Manp-(1→6)]-β-D-Manp-(1→4)-β-D-GlcpNAc-(1→4)-D-GlcNAc", |
| "glytoucan": "G03093CG", |
| "wurcs": "WURCS=2.0/7,13,12/[u2122h_2*NCC/3=O][a2122h-1b_1-5_2*NCC/3=O][a1122h-1b_1-5][a1122h-1a_1-5][a1221m-1a_1-5][a2112h-1b_1-5][Aad21122h-2a_2-6_5*NCC/3=O]/1-2-3-4-2-5-6-4-2-6-7-2-6/a4-b1_b4-c1_c3-d1_c6-h1_d2-e1_e3-f1_e4-g1_h2-i1_h6-l1_i4-j1_j3-k2_l4-m1", |
| "glycoct": "RES\n1b:b-dglc-HEX-1:5\n2s:n-acetyl\n3b:b-dglc-HEX-1:5\n4s:n-acetyl\n5b:b-dman-HEX-1:5\n6b:a-dman-HEX-1:5\n7b:b-dglc-HEX-1:5\n8s:n-acetyl\n9b:a-lgal-HEX-1:5|6:d\n10b:b-dgal-HEX-1:5\n11b:a-dman-HEX-1:5\n12b:b-dglc-HEX-1:5\n13s:n-acetyl\n14b:b-dgal-HEX-1:5\n15b:a-dgro-dgal-NON-2:6|1:a|2:keto|3:d\n16s:n-acetyl\n17b:b-dglc-HEX-1:5\n18s:n-acetyl\n19b:b-dgal-HEX-1:5\nLIN\n1:1d(2+1)2n\n2:1o(4+1)3d\n3:3d(2+1)4n\n4:3o(4+1)5d\n5:5o(3+1)6d\n6:6o(2+1)7d\n7:7d(2+1)8n\n8:7o(3+1)9d\n9:7o(4+1)10d\n10:5o(6+1)11d\n11:11o(2+1)12d\n12:12d(2+1)13n\n13:12o(4+1)14d\n14:14o(3+2)15d\n15:15d(5+1)16n\n16:11o(6+1)17d\n17:17d(2+1)18n\n18:17o(4+1)19d\n", |
| "smiles": "O1C(O)[C@H](NC(C)=O)[C@@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO[C@H]4O[C@H](CO[C@@H]5O[C@H](CO)[C@@H](O[C@@H]6O[C@H](CO)[C@H](O)[C@H](O)[C@H]6O)[C@H](O)[C@H]5NC(C)=O)[C@@H](O)[C@H](O)[C@@H]4O[C@@H]5O[C@H](CO)[C@@H](O[C@@H]6O[C@H](CO)[C@H](O)[C@H](O[C@]7(C(=O)O)C[C@H](O)[C@@H](NC(C)=O)[C@H]([C@H](O)[C@H](O)CO)O7)[C@H]6O)[C@H](O)[C@H]5NC(C)=O)[C@@H](O)[C@H](O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@@H]5O[C@H](CO)[C@@H](O[C@@H]6O[C@H](CO)[C@H](O)[C@H](O)[C@H]6O)[C@H](O[C@@H]6O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]6O)[C@H]5NC(C)=O)[C@@H]3O)[C@H](O)[C@H]2NC(C)=O)[C@H]1CO", |
| "oxford": null, |
| "mass": 2442.88, |
| "motifs": [], |
| "termini": [ |
| "Fuc(a1-3)", |
| "Gal(b1-4)", |
| "Neu5Ac(a2-3)" |
| ], |
| "components": { |
| "GlcNAc": 5, |
| "Gal": 3, |
| "Man": 3, |
| "Neu5Ac": 1, |
| "Fuc": 1 |
| }, |
| "composition": { |
| "Hex": 6, |
| "HexNAc": 5, |
| "Neu5Ac": 1, |
| "dHex": 1 |
| }, |
| "rot_bonds": 1, |
| "hbond_donor": 5, |
| "hbond_acceptor": 6, |
| "entropy": 13.961628002687199, |
| "clusters": { |
| "Cluster 0": 25.66, |
| "Cluster 1": 22.91, |
| "Cluster 2": 21.99, |
| "Cluster 3": 19.74, |
| "Cluster 4": 9.7 |
| }, |
| "coverage_clusters": { |
| "Cluster 0": 24.3444, |
| "Cluster 1": 14.8667, |
| "Cluster 2": 7.5333, |
| "Cluster 3": 6.5778, |
| "Cluster 4": 5.4111, |
| "Cluster 5": 4.6778, |
| "Cluster 6": 4.1556, |
| "Cluster 7": 4.1333, |
| "Cluster 8": 3.7667, |
| "Cluster 9": 2.8, |
| "Cluster 10": 2.3111, |
| "Cluster 11": 2.1, |
| "Cluster 12": 1.9889, |
| "Cluster 13": 1.8667, |
| "Cluster 14": 1.6222, |
| "Cluster 15": 1.6111, |
| "Cluster 16": 1.2667, |
| "Cluster 17": 1.1111, |
| "Cluster 18": 1.1, |
| "Cluster 19": 1.0333, |
| "Cluster 20": 1.0111, |
| "Cluster 21": 0.8333, |
| "Cluster 22": 0.8222, |
| "Cluster 23": 0.7444, |
| "Cluster 24": 0.6778, |
| "Cluster 25": 0.6667, |
| "Cluster 26": 0.6, |
| "Cluster 27": 0.1556, |
| "Cluster 28": 0.0778, |
| "Cluster 29": 0.0667, |
| "Cluster 30": 0.0667 |
| }, |
| "silhouette_scores": { |
| "2": 0.3667781863201492, |
| "3": 0.401805434982955, |
| "4": 0.42556177254975625, |
| "5": 0.3448700714577757, |
| "6": 0.2942146806758825, |
| "7": 0.2613087631957428, |
| "8": 0.3027787293809969 |
| }, |
| "coverage_clusters_per_main": { |
| "0": [ |
| 2, |
| 5, |
| 7, |
| 12, |
| 16, |
| 18, |
| 22, |
| 25, |
| 30 |
| ], |
| "1": [ |
| 6, |
| 9, |
| 19, |
| 21 |
| ], |
| "2": [ |
| 1, |
| 3, |
| 10, |
| 11, |
| 14, |
| 15, |
| 17, |
| 23, |
| 24, |
| 27, |
| 28, |
| 29 |
| ], |
| "3": [ |
| 0, |
| 13, |
| 20 |
| ], |
| "4": [ |
| 4, |
| 8, |
| 26 |
| ] |
| }, |
| "pca_variance": { |
| "explained_variance_ratio": [ |
| 0.16299865604649463, |
| 0.10495857117862582, |
| 0.08258864052700249, |
| 0.06113132109958842, |
| 0.055243360389820285, |
| 0.04723892661297323, |
| 0.03490735562210602, |
| 0.028566966591042266, |
| 0.025119368109116958, |
| 0.020548041658497482 |
| ], |
| "cumulative_variance": [ |
| 0.16299865604649463, |
| 0.26795722722512044, |
| 0.35054586775212293, |
| 0.41167718885171134, |
| 0.46692054924153165, |
| 0.5141594758545048, |
| 0.5490668314766108, |
| 0.5776337980676531, |
| 0.6027531661767701, |
| 0.6233012078352675 |
| ], |
| "n_components": 10 |
| }, |
| "length": 4.5, |
| "package": "AMBER", |
| "forcefield": "GLYCAM_06j", |
| "temperature": 300.0, |
| "pressure": 1.0, |
| "salt": "200" |
| }, |
| "alpha": { |
| "ID": "GS00027", |
| "name": "DGalpb1-4DGlcpNAcb1-6[DNeup5Aca2-3DGalpb1-4DGlcpNAcb1-2]DManpa1-6[DGalpb1-4[LFucpa1-3]DGlcpNAcb1-2DManpa1-3]DManpb1-4DGlcpNAcb1-4DGlcpNAcb1-OH", |
| "glycam": "DGalpb1-4DGlcpNAcb1-6[DNeup5Aca2-3DGalpb1-4DGlcpNAcb1-2]DManpa1-6[DGalpb1-4[LFucpa1-3]DGlcpNAcb1-2DManpa1-3]DManpb1-4DGlcpNAcb1-4DGlcpNAca1-OH", |
| "iupac": "Neu5Ac(a2-3)Gal(b1-4)GlcNAc(b1-2)[Gal(b1-4)GlcNAc(b1-6)]Man(a1-6)[Fuc(a1-3)[Gal(b1-4)]GlcNAc(b1-2)Man(a1-3)]Man(b1-4)GlcNAc(b1-4)GlcNAc(a1-", |
| "iupac_extended": "β-D-Galp-(1→4)[α-L-Fucp-(1→3)]-β-D-GlcpNAc-(1→2)-α-D-Manp-(1→3)[α-D-Neup5Ac-(2→3)-β-D-Galp-(1→4)-β-D-GlcpNAc-(1→2)[β-D-Galp-(1→4)-β-D-GlcpNAc-(1→6)]-α-D-Manp-(1→6)]-β-D-Manp-(1→4)-β-D-GlcpNAc-(1→4)-α-D-GlcpNAc-(1→", |
| "glytoucan": "G72138YE", |
| "wurcs": "WURCS=2.0/7,13,12/[a2122h-1a_1-5_2*NCC/3=O][a2122h-1b_1-5_2*NCC/3=O][a1122h-1b_1-5][a1122h-1a_1-5][a1221m-1a_1-5][a2112h-1b_1-5][Aad21122h-2a_2-6_5*NCC/3=O]/1-2-3-4-2-5-6-4-2-6-7-2-6/a4-b1_b4-c1_c3-d1_c6-h1_d2-e1_e3-f1_e4-g1_h2-i1_h6-l1_i4-j1_j3-k2_l4-m1" |
| }, |
| "beta": { |
| "ID": "GS00027", |
| "name": "DGalpb1-4DGlcpNAcb1-6[DNeup5Aca2-3DGalpb1-4DGlcpNAcb1-2]DManpa1-6[DGalpb1-4[LFucpa1-3]DGlcpNAcb1-2DManpa1-3]DManpb1-4DGlcpNAcb1-4DGlcpNAcb1-OH", |
| "glycam": "DGalpb1-4DGlcpNAcb1-6[DNeup5Aca2-3DGalpb1-4DGlcpNAcb1-2]DManpa1-6[DGalpb1-4[LFucpa1-3]DGlcpNAcb1-2DManpa1-3]DManpb1-4DGlcpNAcb1-4DGlcpNAcb1-OH", |
| "iupac": "Neu5Ac(a2-3)Gal(b1-4)GlcNAc(b1-2)[Gal(b1-4)GlcNAc(b1-6)]Man(a1-6)[Fuc(a1-3)[Gal(b1-4)]GlcNAc(b1-2)Man(a1-3)]Man(b1-4)GlcNAc(b1-4)GlcNAc(b1-", |
| "iupac_extended": "β-D-Galp-(1→4)[α-L-Fucp-(1→3)]-β-D-GlcpNAc-(1→2)-α-D-Manp-(1→3)[α-D-Neup5Ac-(2→3)-β-D-Galp-(1→4)-β-D-GlcpNAc-(1→2)[β-D-Galp-(1→4)-β-D-GlcpNAc-(1→6)]-α-D-Manp-(1→6)]-β-D-Manp-(1→4)-β-D-GlcpNAc-(1→4)-β-D-GlcpNAc-(1→", |
| "glytoucan": "G31984FM", |
| "wurcs": "WURCS=2.0/6,13,12/[a2122h-1b_1-5_2*NCC/3=O][a1122h-1b_1-5][a1122h-1a_1-5][a1221m-1a_1-5][a2112h-1b_1-5][Aad21122h-2a_2-6_5*NCC/3=O]/1-1-2-3-1-4-5-3-1-5-6-1-5/a4-b1_b4-c1_c3-d1_c6-h1_d2-e1_e3-f1_e4-g1_h2-i1_h6-l1_i4-j1_j3-k2_l4-m1" |
| }, |
| "search_meta": { |
| "common_names": [], |
| "description": "", |
| "keywords": [ |
| "N-Glycan" |
| ] |
| } |
| } |
