| { |
| "archetype": { |
| "ID": "GS00012", |
| "name": "DNeup5Aca2-6DGalpNAca1-3DGlcpNAca1-OH", |
| "glycam": "DNeup5Aca2-6DGalpNAca1-3DGlcpNAc", |
| "iupac": "Neu5Ac(a2-6)GalNAc(a1-3)GlcNAc", |
| "iupac_extended": "α-D-Neup5Ac-(2→6)-α-D-GalpNAc-(1→3)-D-GlcNAc", |
| "glytoucan": "G18712XX", |
| "wurcs": "WURCS=2.0/3,3,2/[u2122h_2*NCC/3=O][a2112h-1a_1-5_2*NCC/3=O][Aad21122h-2a_2-6_5*NCC/3=O]/1-2-3/a3-b1_b6-c2", |
| "glycoct": "RES\n1b:b-dglc-HEX-1:5\n2s:n-acetyl\n3b:a-dgal-HEX-1:5\n4s:n-acetyl\n5b:a-dgro-dgal-NON-2:6|1:a|2:keto|3:d\n6s:n-acetyl\nLIN\n1:1d(2+1)2n\n2:1o(3+1)3d\n3:3d(2+1)4n\n4:3o(6+2)5d\n5:5d(5+1)6n\n", |
| "smiles": "O1C(O)[C@H](NC(C)=O)[C@@H](O[C@H]2O[C@H](CO[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](O)[C@H](O)[C@H]2NC(C)=O)[C@H](O)[C@H]1CO", |
| "oxford": null, |
| "mass": 715.26, |
| "motifs": [], |
| "termini": [ |
| "Neu5Ac(a2-6)" |
| ], |
| "components": { |
| "Neu5Ac": 1, |
| "GalNAc": 1, |
| "GlcNAc": 1 |
| }, |
| "composition": { |
| "HexNAc": 2, |
| "Neu5Ac": 1 |
| }, |
| "rot_bonds": 1, |
| "hbond_donor": 5, |
| "hbond_acceptor": 6, |
| "entropy": 9.953736646404774, |
| "clusters": { |
| "Cluster 0": 40.41, |
| "Cluster 1": 26.52, |
| "Cluster 2": 14.62, |
| "Cluster 3": 12.53, |
| "Cluster 4": 5.93 |
| }, |
| "coverage_clusters": { |
| "Cluster 0": 30.445, |
| "Cluster 1": 24.6525, |
| "Cluster 2": 18.84, |
| "Cluster 3": 9.76, |
| "Cluster 4": 3.52, |
| "Cluster 5": 3.255, |
| "Cluster 6": 2.61, |
| "Cluster 7": 2.335, |
| "Cluster 8": 1.39, |
| "Cluster 9": 1.0525, |
| "Cluster 10": 0.95, |
| "Cluster 11": 0.63, |
| "Cluster 12": 0.4775, |
| "Cluster 13": 0.0825 |
| }, |
| "silhouette_scores": { |
| "2": 0.43802846729829314, |
| "3": 0.43168473891307074, |
| "4": 0.45643334140423014, |
| "5": 0.3853843908691513, |
| "6": 0.28814897826772934, |
| "7": 0.29404207313112773, |
| "8": 0.3470734904603066 |
| }, |
| "coverage_clusters_per_main": { |
| "0": [ |
| 8 |
| ], |
| "1": [ |
| 0 |
| ], |
| "2": [ |
| 2, |
| 5, |
| 9 |
| ], |
| "3": [ |
| 1, |
| 3, |
| 6, |
| 7, |
| 10, |
| 12, |
| 13 |
| ], |
| "4": [ |
| 4, |
| 11 |
| ] |
| }, |
| "pca_variance": { |
| "explained_variance_ratio": [ |
| 0.18303653862101327, |
| 0.09809360600146419, |
| 0.08098267698865445, |
| 0.057904579686617455, |
| 0.04890639028455224, |
| 0.0324673593220714, |
| 0.031907719894417624, |
| 0.030066622659402725, |
| 0.027360951236409033, |
| 0.02070132122685705 |
| ], |
| "cumulative_variance": [ |
| 0.18303653862101327, |
| 0.28113014462247743, |
| 0.3621128216111319, |
| 0.42001740129774934, |
| 0.4689237915823016, |
| 0.5013911509043729, |
| 0.5332988707987906, |
| 0.5633654934581933, |
| 0.5907264446946023, |
| 0.6114277659214594 |
| ], |
| "n_components": 10 |
| }, |
| "length": 2.0, |
| "package": "AMBER", |
| "forcefield": "GLYCAM_06j", |
| "temperature": 300.0, |
| "pressure": 1.0, |
| "salt": "Neutralising only." |
| }, |
| "alpha": { |
| "ID": "GS00012", |
| "name": "DNeup5Aca2-6DGalpNAca1-3DGlcpNAca1-OH", |
| "glycam": "DNeup5Aca2-6DGalpNAca1-3DGlcpNAca1-OH", |
| "iupac": "Neu5Ac(a2-6)GalNAc(a1-3)GlcNAc(a1-", |
| "iupac_extended": "α-D-Neup5Ac-(2→6)-α-D-GalpNAc-(1→3)-α-D-GlcpNAc-(1→", |
| "glytoucan": "G92980RJ", |
| "wurcs": "WURCS=2.0/3,3,2/[a2122h-1a_1-5_2*NCC/3=O][a2112h-1a_1-5_2*NCC/3=O][Aad21122h-2a_2-6_5*NCC/3=O]/1-2-3/a3-b1_b6-c2" |
| }, |
| "beta": { |
| "ID": "GS00012", |
| "name": "DNeup5Aca2-6DGalpNAca1-3DGlcpNAca1-OH", |
| "glycam": "DNeup5Aca2-6DGalpNAca1-3DGlcpNAcb1-OH", |
| "iupac": "Neu5Ac(a2-6)GalNAc(a1-3)GlcNAc(b1-", |
| "iupac_extended": "α-D-Neup5Ac-(2→6)-α-D-GalpNAc-(1→3)-β-D-GlcpNAc-(1→", |
| "glytoucan": "G56098KF", |
| "wurcs": "WURCS=2.0/3,3,2/[a2122h-1b_1-5_2*NCC/3=O][a2112h-1a_1-5_2*NCC/3=O][Aad21122h-2a_2-6_5*NCC/3=O]/1-2-3/a3-b1_b6-c2" |
| }, |
| "search_meta": { |
| "common_names": [], |
| "description": "", |
| "keywords": [] |
| } |
| } |
