| { |
| "archetype": { |
| "ID": "GS00009", |
| "name": "DNeup5Gca2-8DNeup5Gca2-3DGalpb1-4DGlcpa1-OH", |
| "glycam": "DNeup5Gca2-8DNeup5Gca2-3DGalpb1-4DGlcp", |
| "iupac": "Neu5Gc(a2-8)Neu5Gc(a2-3)Gal(b1-4)Glc", |
| "iupac_extended": "α-D-Neup5Gc-(2→8)-α-D-Neup5Gc-(2→3)-β-D-Galp-(1→4)-D-Glc", |
| "glytoucan": "G08380SA", |
| "wurcs": "WURCS=2.0/3,4,3/[u2122h][a2112h-1b_1-5][Aad21122h-2a_2-6_5*NCCO/3=O]/1-2-3-3/a4-b1_b3-c2_c8-d2", |
| "glycoct": "RES\n1b:b-dglc-HEX-1:5\n2b:b-dgal-HEX-1:5\n3b:a-dgro-dgal-NON-2:6|1:a|2:keto|3:d\n4s:n-glycolyl\n5b:a-dgro-dgal-NON-2:6|1:a|2:keto|3:d\n6s:n-glycolyl\nLIN\n1:1o(4+1)2d\n2:2o(3+2)3d\n3:3d(5+1)4n\n4:3o(8+2)5d\n5:5d(5+1)6n\n", |
| "smiles": "O1C(O)[C@H](O)[C@@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@]3(C(=O)O)C[C@H](O)[C@@H](NC(=O)CO)[C@H]([C@H](O)[C@H](O[C@]4(C(=O)O)C[C@H](O)[C@@H](NC(=O)CO)[C@H]([C@H](O)[C@H](O)CO)O4)CO)O3)[C@H]2O)[C@H]1CO", |
| "oxford": null, |
| "mass": 956.3, |
| "motifs": [], |
| "termini": [ |
| "Neu5Gc(a2-8)" |
| ], |
| "components": { |
| "Neu5Gc": 2, |
| "Gal": 1, |
| "Glc": 1 |
| }, |
| "composition": { |
| "Hex": 2, |
| "Neu5Gc": 2 |
| }, |
| "rot_bonds": 20, |
| "hbond_donor": 20, |
| "hbond_acceptor": 29, |
| "entropy": 10.80548118510522, |
| "clusters": { |
| "Cluster 0": 32.08, |
| "Cluster 1": 25.3, |
| "Cluster 2": 23.21, |
| "Cluster 3": 11.69, |
| "Cluster 4": 7.72 |
| }, |
| "coverage_clusters": { |
| "Cluster 0": 27.8822, |
| "Cluster 1": 17.0908, |
| "Cluster 2": 11.6163, |
| "Cluster 3": 10.034, |
| "Cluster 4": 7.3418, |
| "Cluster 5": 6.3744, |
| "Cluster 6": 4.5595, |
| "Cluster 7": 3.4872, |
| "Cluster 8": 3.0547, |
| "Cluster 9": 2.2748, |
| "Cluster 10": 2.1323, |
| "Cluster 11": 1.3099, |
| "Cluster 12": 1.1799, |
| "Cluster 13": 1.0924, |
| "Cluster 14": 0.39, |
| "Cluster 15": 0.18 |
| }, |
| "silhouette_scores": { |
| "2": 0.4235400195221006, |
| "3": 0.46440162389493395, |
| "4": 0.38424521358320973, |
| "5": 0.3357896686176932, |
| "6": 0.4025939836546814, |
| "7": 0.34528738901105505, |
| "8": 0.3583959188489479 |
| }, |
| "coverage_clusters_per_main": { |
| "0": [ |
| 6, |
| 9 |
| ], |
| "1": [ |
| 5, |
| 7 |
| ], |
| "2": [ |
| 1, |
| 8, |
| 13, |
| 15 |
| ], |
| "3": [ |
| 0, |
| 3, |
| 4, |
| 12 |
| ], |
| "4": [ |
| 2, |
| 10, |
| 11, |
| 14 |
| ] |
| }, |
| "pca_variance": { |
| "explained_variance_ratio": [ |
| 0.2033782024129014, |
| 0.1103692768641323, |
| 0.07622869773395007, |
| 0.06283938040490102, |
| 0.03359856153487094, |
| 0.03158493250806797, |
| 0.025839756056870736, |
| 0.023345760655439574, |
| 0.02067505233550986, |
| 0.01953012384465586 |
| ], |
| "cumulative_variance": [ |
| 0.2033782024129014, |
| 0.31374747927703367, |
| 0.38997617701098375, |
| 0.45281555741588475, |
| 0.4864141189507557, |
| 0.5179990514588236, |
| 0.5438388075156944, |
| 0.5671845681711339, |
| 0.5878596205066438, |
| 0.6073897443512997 |
| ], |
| "n_components": 10 |
| }, |
| "length": 2.0, |
| "package": "GROMACS", |
| "forcefield": "GLYCAM_06j", |
| "temperature": 300.0, |
| "pressure": 1.0, |
| "salt": "150" |
| }, |
| "alpha": { |
| "ID": "GS00009", |
| "name": "DNeup5Gca2-8DNeup5Gca2-3DGalpb1-4DGlcpa1-OH", |
| "glycam": "DNeup5Gca2-8DNeup5Gca2-3DGalpb1-4DGlcpa1-OH", |
| "iupac": "Neu5Gc(a2-8)Neu5Gc(a2-3)Gal(b1-4)Glc(a1-", |
| "iupac_extended": "α-D-Neup5Gc-(2→8)-α-D-Neup5Gc-(2→3)-β-D-Galp-(1→4)-α-D-Glcp-(1→", |
| "glytoucan": "G85971RS", |
| "wurcs": "WURCS=2.0/3,4,3/[a2122h-1a_1-5][a2112h-1b_1-5][Aad21122h-2a_2-6_5*NCCO/3=O]/1-2-3-3/a4-b1_b3-c2_c8-d2" |
| }, |
| "beta": { |
| "ID": "GS00009", |
| "name": "DNeup5Gca2-8DNeup5Gca2-3DGalpb1-4DGlcpa1-OH", |
| "glycam": "DNeup5Gca2-8DNeup5Gca2-3DGalpb1-4DGlcpb1-OH", |
| "iupac": "Neu5Gc(a2-8)Neu5Gc(a2-3)Gal(b1-4)Glc(b1-", |
| "iupac_extended": "α-D-Neup5Gc-(2→8)-α-D-Neup5Gc-(2→3)-β-D-Galp-(1→4)-β-D-Glcp-(1→", |
| "glytoucan": "G84891DZ", |
| "wurcs": "WURCS=2.0/3,4,3/[a2122h-1b_1-5][a2112h-1b_1-5][Aad21122h-2a_2-6_5*NCCO/3=O]/1-2-3-3/a4-b1_b3-c2_c8-d2" |
| }, |
| "search_meta": { |
| "common_names": [], |
| "description": "", |
| "keywords": [] |
| } |
| } |