| { |
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| "ID": "GS00002", |
| "name": "LFucpa1-2DGalpa1-3DGalpb1-3DGalpNAca1-OH", |
| "glycam": "LFucpa1-2DGalpa1-3DGalpb1-3DGalpNAc", |
| "iupac": "Fuc(a1-2)Gal(a1-3)Gal(b1-3)GalNAc", |
| "iupac_extended": "α-L-Fucp-(1→2)-α-D-Galp-(1→3)-β-D-Galp-(1→3)-D-GalNAc", |
| "glytoucan": "G77095CK", |
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| "smiles": "O1C(O)[C@H](NC(C)=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]3O[C@@H]4O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]4O)[C@H]2O)[C@@H](O)[C@H]1CO", |
| "oxford": null, |
| "mass": 691.25, |
| "motifs": [], |
| "termini": [ |
| "Fuc(a1-2)" |
| ], |
| "components": { |
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| "Fuc": 1, |
| "GalNAc": 1 |
| }, |
| "composition": { |
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| "HexNAc": 1, |
| "dHex": 1 |
| }, |
| "rot_bonds": 1, |
| "hbond_donor": 5, |
| "hbond_acceptor": 6, |
| "entropy": 11.053461576315314, |
| "clusters": { |
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| "Cluster 1": 28.21, |
| "Cluster 2": 23.87, |
| "Cluster 3": 14.6, |
| "Cluster 4": 2.1 |
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| "coverage_clusters": { |
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| "Cluster 1": 7.2893, |
| "Cluster 2": 7.0693, |
| "Cluster 3": 3.3663, |
| "Cluster 4": 3.3263, |
| "Cluster 5": 3.1797, |
| "Cluster 6": 2.9397, |
| "Cluster 7": 2.853, |
| "Cluster 8": 1.8698, |
| "Cluster 9": 1.5365, |
| "Cluster 10": 1.2799, |
| "Cluster 11": 0.7166, |
| "Cluster 12": 0.5933, |
| "Cluster 13": 0.27, |
| "Cluster 14": 0.1866, |
| "Cluster 15": 0.18, |
| "Cluster 16": 0.0267 |
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| "silhouette_scores": { |
| "2": 0.2537120834159503, |
| "3": 0.2651599701494174, |
| "4": 0.26777415109045893, |
| "5": 0.24875551102427657, |
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| "8": 0.2437292540567247 |
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| "0": [ |
| 0, |
| 11, |
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| 9, |
| 15 |
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| 1, |
| 3, |
| 5, |
| 7, |
| 8 |
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| 12, |
| 13 |
| ], |
| "4": [ |
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| 6, |
| 10, |
| 16 |
| ] |
| }, |
| "pca_variance": { |
| "explained_variance_ratio": [ |
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| 0.09351406683349578, |
| 0.08838750022371136, |
| 0.055751077188687576, |
| 0.046459786231526724, |
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| 0.03744849566150897, |
| 0.03194154026759392, |
| 0.024115711862323606, |
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| "cumulative_variance": [ |
| 0.1418408815585701, |
| 0.2353549483920659, |
| 0.3237424486157773, |
| 0.3794935258044648, |
| 0.42595331203599157, |
| 0.46622600929567387, |
| 0.5036745049571828, |
| 0.5356160452247767, |
| 0.5597317570871003, |
| 0.5813281690862068 |
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| "n_components": 10 |
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| "length": 1.5, |
| "package": "GROMACS", |
| "forcefield": "GLYCAM_06j", |
| "temperature": 300.0, |
| "pressure": 1.0, |
| "salt": "200" |
| }, |
| "alpha": { |
| "ID": "GS00002", |
| "name": "LFucpa1-2DGalpa1-3DGalpb1-3DGalpNAca1-OH", |
| "glycam": "LFucpa1-2DGalpa1-3DGalpb1-3DGalpNAca1-OH", |
| "iupac": "Fuc(a1-2)Gal(a1-3)Gal(b1-3)GalNAc(a1-", |
| "iupac_extended": "α-L-Fucp-(1→2)-α-D-Galp-(1→3)-β-D-Galp-(1→3)-α-D-GalpNAc-(1→", |
| "glytoucan": "G77945NE", |
| "wurcs": "WURCS=2.0/4,4,3/[a2112h-1a_1-5_2*NCC/3=O][a2112h-1b_1-5][a2112h-1a_1-5][a1221m-1a_1-5]/1-2-3-4/a3-b1_b3-c1_c2-d1" |
| }, |
| "beta": { |
| "ID": "GS00002", |
| "name": "LFucpa1-2DGalpa1-3DGalpb1-3DGalpNAca1-OH", |
| "glycam": "LFucpa1-2DGalpa1-3DGalpb1-3DGalpNAcb1-OH", |
| "iupac": "Fuc(a1-2)Gal(a1-3)Gal(b1-3)GalNAc(b1-", |
| "iupac_extended": "α-L-Fucp-(1→2)-α-D-Galp-(1→3)-β-D-Galp-(1→3)-β-D-GalpNAc-(1→", |
| "glytoucan": "G56973FQ", |
| "wurcs": "WURCS=2.0/4,4,3/[a2112h-1b_1-5_2*NCC/3=O][a2112h-1b_1-5][a2112h-1a_1-5][a1221m-1a_1-5]/1-2-3-4/a3-b1_b3-c1_c2-d1" |
| }, |
| "search_meta": { |
| "common_names": [], |
| "description": "", |
| "keywords": [ |
| "O-Glycan" |
| ] |
| } |
| } |
