| { |
| "archetype": { |
| "ID": "GS00005", |
| "name": "DNeup5Aca2-6DGalpNAca1-3DGalpNAca1-OH", |
| "glycam": "DNeup5Aca2-6DGalpNAca1-3DGalpNAc", |
| "iupac": "Neu5Ac(a2-6)GalNAc(a1-3)GalNAc", |
| "iupac_extended": "α-D-Neup5Ac-(2→6)-α-D-GalpNAc-(1→3)-D-GalNAc", |
| "glytoucan": "G83524RP", |
| "wurcs": "WURCS=2.0/3,3,2/[u2112h_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-dgal-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": { |
| "GalNAc": 2, |
| "Neu5Ac": 1 |
| }, |
| "composition": { |
| "HexNAc": 2, |
| "Neu5Ac": 1 |
| }, |
| "rot_bonds": 1, |
| "hbond_donor": 5, |
| "hbond_acceptor": 6, |
| "entropy": 10.437557056822666, |
| "clusters": { |
| "Cluster 0": 38.07, |
| "Cluster 1": 26.34, |
| "Cluster 2": 17.14, |
| "Cluster 3": 11.86, |
| "Cluster 4": 6.59 |
| }, |
| "coverage_clusters": { |
| "Cluster 0": 30.42, |
| "Cluster 1": 20.68, |
| "Cluster 2": 15.725, |
| "Cluster 3": 10.875, |
| "Cluster 4": 7.2025, |
| "Cluster 5": 3.79, |
| "Cluster 6": 2.6475, |
| "Cluster 7": 2.52, |
| "Cluster 8": 2.3025, |
| "Cluster 9": 1.0475, |
| "Cluster 10": 0.7925, |
| "Cluster 11": 0.7025, |
| "Cluster 12": 0.6325, |
| "Cluster 13": 0.5325, |
| "Cluster 14": 0.13 |
| }, |
| "silhouette_scores": { |
| "2": 0.3187043996789221, |
| "3": 0.31982210979292497, |
| "4": 0.24633433675227917, |
| "5": 0.2749426973049708, |
| "6": 0.2895656265908472, |
| "7": 0.2758491855439608, |
| "8": 0.2546721962630322 |
| }, |
| "coverage_clusters_per_main": { |
| "0": [ |
| 0, |
| 5, |
| 9 |
| ], |
| "1": [ |
| 4, |
| 8 |
| ], |
| "2": [ |
| 2, |
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| ], |
| "3": [ |
| 3, |
| 6, |
| 11, |
| 13 |
| ], |
| "4": [ |
| 1, |
| 7, |
| 10, |
| 14 |
| ] |
| }, |
| "pca_variance": { |
| "explained_variance_ratio": [ |
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| 0.08505551091479106, |
| 0.06254711593947809, |
| 0.05899771563749251, |
| 0.04361091192273983, |
| 0.03551842634033918, |
| 0.02997687216352789, |
| 0.02905833833936949, |
| 0.024320594665724716, |
| 0.021562685553891497 |
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| "cumulative_variance": [ |
| 0.209367679156003, |
| 0.29442319007079404, |
| 0.35697030601027213, |
| 0.41596802164776464, |
| 0.4595789335705045, |
| 0.4950973599108437, |
| 0.5250742320743715, |
| 0.554132570413741, |
| 0.5784531650794656, |
| 0.6000158506333572 |
| ], |
| "n_components": 10 |
| }, |
| "length": 2.0, |
| "package": "AMBER", |
| "forcefield": "GLYCAM_06j", |
| "temperature": 300.0, |
| "pressure": 1.0, |
| "salt": "Neutralising only." |
| }, |
| "alpha": { |
| "ID": "GS00005", |
| "name": "DNeup5Aca2-6DGalpNAca1-3DGalpNAca1-OH", |
| "glycam": "DNeup5Aca2-6DGalpNAca1-3DGalpNAca1-OH", |
| "iupac": "Neu5Ac(a2-6)GalNAc(a1-3)GalNAc(a1-", |
| "iupac_extended": "α-D-Neup5Ac-(2→6)-α-D-GalpNAc-(1→3)-α-D-GalpNAc-(1→", |
| "glytoucan": "G90011PP", |
| "wurcs": "WURCS=2.0/2,3,2/[a2112h-1a_1-5_2*NCC/3=O][Aad21122h-2a_2-6_5*NCC/3=O]/1-1-2/a3-b1_b6-c2" |
| }, |
| "beta": { |
| "ID": "GS00005", |
| "name": "DNeup5Aca2-6DGalpNAca1-3DGalpNAca1-OH", |
| "glycam": "DNeup5Aca2-6DGalpNAca1-3DGalpNAcb1-OH", |
| "iupac": "Neu5Ac(a2-6)GalNAc(a1-3)GalNAc(b1-", |
| "iupac_extended": "α-D-Neup5Ac-(2→6)-α-D-GalpNAc-(1→3)-β-D-GalpNAc-(1→", |
| "glytoucan": "G22701RO", |
| "wurcs": "WURCS=2.0/3,3,2/[a2112h-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": [] |
| } |
| } |
