| { |
| "archetype": { |
| "ID": "GS00041", |
| "name": "DNeup5Aca2-3DGalpb1-4DGlcpNAca1-OH", |
| "glycam": "DNeup5Aca2-3DGalpb1-4DGlcpNAc", |
| "iupac": "Neu5Ac(a2-3)Gal(b1-4)GlcNAc", |
| "iupac_extended": "α-D-Neup5Ac-(2→3)-β-D-Galp-(1→4)-D-GlcNAc", |
| "glytoucan": "G42049JU", |
| "wurcs": "WURCS=2.0/3,3,2/[u2122h_2*NCC/3=O][a2112h-1b_1-5][Aad21122h-2a_2-6_5*NCC/3=O]/1-2-3/a4-b1_b3-c2", |
| "glycoct": "RES\n1b:b-dglc-HEX-1:5\n2s:n-acetyl\n3b:b-dgal-HEX-1:5\n4b:a-dgro-dgal-NON-2:6|1:a|2:keto|3:d\n5s:n-acetyl\nLIN\n1:1d(2+1)2n\n2:1o(4+1)3d\n3:3o(3+2)4d\n4:4d(5+1)5n\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](O[C@]3(C(=O)O)C[C@H](O)[C@@H](NC(C)=O)[C@H]([C@H](O)[C@H](O)CO)O3)[C@H]2O)[C@H]1CO", |
| "oxford": null, |
| "mass": 674.24, |
| "motifs": [ |
| { |
| "motif": "G30207PZ", |
| "motif_label": "GM4" |
| } |
| ], |
| "termini": [ |
| "Neu5Ac(a2-3)" |
| ], |
| "components": { |
| "Neu5Ac": 1, |
| "Gal": 1, |
| "GlcNAc": 1 |
| }, |
| "composition": { |
| "Hex": 1, |
| "HexNAc": 1, |
| "Neu5Ac": 1 |
| }, |
| "rot_bonds": 12, |
| "hbond_donor": 13, |
| "hbond_acceptor": 19, |
| "entropy": 10.001858854388878, |
| "clusters": { |
| "Cluster 0": 30.22, |
| "Cluster 1": 22.03, |
| "Cluster 2": 17.81, |
| "Cluster 3": 17.53, |
| "Cluster 4": 12.41 |
| }, |
| "coverage_clusters": { |
| "Cluster 0": 23.6726, |
| "Cluster 1": 23.5126, |
| "Cluster 2": 22.5302, |
| "Cluster 3": 13.1737, |
| "Cluster 4": 5.092, |
| "Cluster 5": 4.1321, |
| "Cluster 6": 2.8847, |
| "Cluster 7": 1.9223, |
| "Cluster 8": 1.1724, |
| "Cluster 9": 0.7724, |
| "Cluster 10": 0.5099, |
| "Cluster 11": 0.3025, |
| "Cluster 12": 0.1925, |
| "Cluster 13": 0.13 |
| }, |
| "silhouette_scores": { |
| "2": 0.42622762472276665, |
| "3": 0.4349366183523531, |
| "4": 0.4579506955093207, |
| "5": 0.35571270054854387, |
| "6": 0.3713007879224341, |
| "7": 0.3751226860651342, |
| "8": 0.37550806841140827 |
| }, |
| "coverage_clusters_per_main": { |
| "0": [ |
| 4, |
| 13 |
| ], |
| "1": [ |
| 2, |
| 8 |
| ], |
| "2": [ |
| 0, |
| 1, |
| 3, |
| 5, |
| 6, |
| 7, |
| 11, |
| 12 |
| ], |
| "3": [ |
| 9 |
| ], |
| "4": [ |
| 10 |
| ] |
| }, |
| "pca_variance": { |
| "explained_variance_ratio": [ |
| 0.17728675866773522, |
| 0.12579013568579783, |
| 0.08009064021636872, |
| 0.04114975322794027, |
| 0.03713107784239012, |
| 0.036123183099182395, |
| 0.030686302144130775, |
| 0.024003999161537334, |
| 0.022947385600037996, |
| 0.020304283011719274 |
| ], |
| "cumulative_variance": [ |
| 0.17728675866773522, |
| 0.303076894353533, |
| 0.3831675345699017, |
| 0.424317287797842, |
| 0.4614483656402321, |
| 0.4975715487394145, |
| 0.5282578508835453, |
| 0.5522618500450825, |
| 0.5752092356451205, |
| 0.5955135186568398 |
| ], |
| "n_components": 10 |
| }, |
| "length": 4.0, |
| "package": "GROMACS", |
| "forcefield": "GLYCAM_06j", |
| "temperature": 300.0, |
| "pressure": 1.0, |
| "salt": "150" |
| }, |
| "alpha": { |
| "ID": "GS00041", |
| "name": "DNeup5Aca2-3DGalpb1-4DGlcpNAca1-OH", |
| "glycam": "DNeup5Aca2-3DGalpb1-4DGlcpNAca1-OH", |
| "iupac": "Neu5Ac(a2-3)Gal(b1-4)GlcNAc(a1-", |
| "iupac_extended": "α-D-Neup5Ac-(2→3)-β-D-Galp-(1→4)-α-D-GlcpNAc-(1→", |
| "glytoucan": "G23094JF", |
| "wurcs": "WURCS=2.0/3,3,2/[a2122h-1a_1-5_2*NCC/3=O][a2112h-1b_1-5][Aad21122h-2a_2-6_5*NCC/3=O]/1-2-3/a4-b1_b3-c2" |
| }, |
| "beta": { |
| "ID": "GS00041", |
| "name": "DNeup5Aca2-3DGalpb1-4DGlcpNAca1-OH", |
| "glycam": "DNeup5Aca2-3DGalpb1-4DGlcpNAcb1-OH", |
| "iupac": "Neu5Ac(a2-3)Gal(b1-4)GlcNAc(b1-", |
| "iupac_extended": "α-D-Neup5Ac-(2→3)-β-D-Galp-(1→4)-β-D-GlcpNAc-(1→", |
| "glytoucan": "G00065MO", |
| "wurcs": "WURCS=2.0/3,3,2/[a2122h-1b_1-5_2*NCC/3=O][a2112h-1b_1-5][Aad21122h-2a_2-6_5*NCC/3=O]/1-2-3/a4-b1_b3-c2" |
| }, |
| "search_meta": { |
| "common_names": [], |
| "description": "", |
| "keywords": [] |
| } |
| } |
