| { |
| "archetype": { |
| "ID": "GS00010", |
| "name": "DGalpNAcb1-3DGalpa1-3DGalpb1-4DGlcpa1-OH", |
| "glycam": "DGalpNAcb1-3DGalpa1-3DGalpb1-4DGlcp", |
| "iupac": "GalNAc(b1-3)Gal(a1-3)Gal(b1-4)Glc", |
| "iupac_extended": "β-D-GalpNAc-(1→3)-α-D-Galp-(1→3)-β-D-Galp-(1→4)-D-Glc", |
| "glytoucan": "G00012MO", |
| "wurcs": "WURCS=2.0/4,4,3/[u2122h][a2112h-1b_1-5][a2112h-1a_1-5][a2112h-1b_1-5_2*NCC/3=O]/1-2-3-4/a4-b1_b3-c1_c3-d1", |
| "glycoct": "RES\n1b:b-dglc-HEX-1:5\n2b:b-dgal-HEX-1:5\n3b:a-dgal-HEX-1:5\n4b:b-dgal-HEX-1:5\n5s:n-acetyl\nLIN\n1:1o(4+1)2d\n2:2o(3+1)3d\n3:3o(3+1)4d\n4:4d(2+1)5n\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@H]3O[C@H](CO)[C@H](O)[C@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4NC(C)=O)[C@H]3O)[C@H]2O)[C@H]1CO", |
| "oxford": null, |
| "mass": 707.25, |
| "motifs": [ |
| { |
| "motif": "G24432YB", |
| "motif_label": "a-Gal antigen" |
| } |
| ], |
| "termini": [ |
| "GalNAc(b1-3)" |
| ], |
| "components": { |
| "Gal": 2, |
| "GalNAc": 1, |
| "Glc": 1 |
| }, |
| "composition": { |
| "Hex": 3, |
| "HexNAc": 1 |
| }, |
| "rot_bonds": 11, |
| "hbond_donor": 14, |
| "hbond_acceptor": 21, |
| "entropy": 10.390485634791537, |
| "clusters": { |
| "Cluster 0": 37.27, |
| "Cluster 1": 25.65, |
| "Cluster 2": 17.4, |
| "Cluster 3": 16.64, |
| "Cluster 4": 3.04 |
| }, |
| "coverage_clusters": { |
| "Cluster 0": 25.8, |
| "Cluster 1": 22.3833, |
| "Cluster 2": 14.3167, |
| "Cluster 3": 12.16, |
| "Cluster 4": 8.9933, |
| "Cluster 5": 7.0067, |
| "Cluster 6": 2.5067, |
| "Cluster 7": 2.3967, |
| "Cluster 8": 2.1233, |
| "Cluster 9": 1.0833, |
| "Cluster 10": 0.77, |
| "Cluster 11": 0.2, |
| "Cluster 12": 0.1833, |
| "Cluster 13": 0.0733, |
| "Cluster 14": 0.0033 |
| }, |
| "silhouette_scores": { |
| "2": 0.40993027587801945, |
| "3": 0.28753618251065116, |
| "4": 0.3025062624418661, |
| "5": 0.22931115531130314, |
| "6": 0.22611579506782156, |
| "7": 0.202274876710624, |
| "8": 0.20400928923661882 |
| }, |
| "coverage_clusters_per_main": { |
| "0": [], |
| "1": [ |
| 4, |
| 13, |
| 14 |
| ], |
| "2": [ |
| 1, |
| 2, |
| 3, |
| 6, |
| 8, |
| 9, |
| 11 |
| ], |
| "3": [ |
| 0, |
| 7, |
| 12 |
| ], |
| "4": [ |
| 5, |
| 10 |
| ] |
| }, |
| "pca_variance": { |
| "explained_variance_ratio": [ |
| 0.13112974693516286, |
| 0.10503144186892395, |
| 0.09688326267273123, |
| 0.07670297555477293, |
| 0.06164829882313905, |
| 0.035725517627707086, |
| 0.03125369957377917, |
| 0.023774253976859894, |
| 0.023091782329564388, |
| 0.022434123782899 |
| ], |
| "cumulative_variance": [ |
| 0.13112974693516286, |
| 0.23616118880408682, |
| 0.33304445147681805, |
| 0.40974742703159095, |
| 0.47139572585473, |
| 0.507121243482437, |
| 0.5383749430562162, |
| 0.5621491970330761, |
| 0.5852409793626405, |
| 0.6076751031455395 |
| ], |
| "n_components": 10 |
| }, |
| "length": 1.5, |
| "package": "AMBER", |
| "forcefield": "GLYCAM_06j", |
| "temperature": 300.0, |
| "pressure": 1.0, |
| "salt": "150" |
| }, |
| "alpha": { |
| "ID": "GS00010", |
| "name": "DGalpNAcb1-3DGalpa1-3DGalpb1-4DGlcpa1-OH", |
| "glycam": "DGalpNAcb1-3DGalpa1-3DGalpb1-4DGlcpa1-OH", |
| "iupac": "GalNAc(b1-3)Gal(a1-3)Gal(b1-4)Glc(a1-", |
| "iupac_extended": "β-D-GalpNAc-(1→3)-α-D-Galp-(1→3)-β-D-Galp-(1→4)-α-D-Glcp-(1→", |
| "glytoucan": "G54440EA", |
| "wurcs": "WURCS=2.0/4,4,3/[a2122h-1a_1-5][a2112h-1b_1-5][a2112h-1a_1-5][a2112h-1b_1-5_2*NCC/3=O]/1-2-3-4/a4-b1_b3-c1_c3-d1" |
| }, |
| "beta": { |
| "ID": "GS00010", |
| "name": "DGalpNAcb1-3DGalpa1-3DGalpb1-4DGlcpa1-OH", |
| "glycam": "DGalpNAcb1-3DGalpa1-3DGalpb1-4DGlcpb1-OH", |
| "iupac": "GalNAc(b1-3)Gal(a1-3)Gal(b1-4)Glc(b1-", |
| "iupac_extended": "β-D-GalpNAc-(1→3)-α-D-Galp-(1→3)-β-D-Galp-(1→4)-β-D-Glcp-(1→", |
| "glytoucan": "G57710SU", |
| "wurcs": "WURCS=2.0/4,4,3/[a2122h-1b_1-5][a2112h-1b_1-5][a2112h-1a_1-5][a2112h-1b_1-5_2*NCC/3=O]/1-2-3-4/a4-b1_b3-c1_c3-d1" |
| }, |
| "search_meta": { |
| "common_names": [], |
| "description": "", |
| "keywords": [] |
| } |
| } |
