| { |
| "archetype": { |
| "ID": "GS00050", |
| "name": "DGlcpNAca1-4DGlcpAb1-4DGlcpNAca1-4DGlcpAb1-4DGlcpNAca1-4DGlcpAb1-4DGlcpNAca1-4DGlcpAb1-4DGlcpNAca1-4DGlcpAb1-OH", |
| "glycam": "DGlcpNAca1-4DGlcpAb1-4DGlcpNAca1-4DGlcpAb1-4DGlcpNAca1-4DGlcpAb1-4DGlcpNAca1-4DGlcpAb1-4DGlcpNAca1-4DGlcpA", |
| "iupac": "GlcNAc(a1-4)GlcA(b1-4)GlcNAc(a1-4)GlcA(b1-4)GlcNAc(a1-4)GlcA(b1-4)GlcNAc(a1-4)GlcA(b1-4)GlcNAc(a1-4)GlcA", |
| "iupac_extended": "α-D-GlcpNAc-(1→4)-β-D-GlcpA-(1→4)-α-D-GlcpNAc-(1→4)-β-D-GlcpA-(1→4)-α-D-GlcpNAc-(1→4)-β-D-GlcpA-(1→4)-α-D-GlcpNAc-(1→4)-β-D-GlcpA-(1→4)-α-D-GlcpNAc-(1→4)-D-GlcA", |
| "glytoucan": "G66492AD", |
| "wurcs": "WURCS=2.0/3,10,9/[u2122A][a2122h-1a_1-5_2*NCC/3=O][a2122A-1b_1-5]/1-2-3-2-3-2-3-2-3-2/a4-b1_b4-c1_c4-d1_d4-e1_e4-f1_f4-g1_g4-h1_h4-i1_i4-j1", |
| "glycoct": "RES\n1b:b-dglc-HEX-1:5|-1:a\n2b:a-dglc-HEX-1:5\n3s:n-acetyl\n4b:b-dglc-HEX-1:5|-1:a\n5b:a-dglc-HEX-1:5\n6s:n-acetyl\n7b:b-dglc-HEX-1:5|-1:a\n8b:a-dglc-HEX-1:5\n9s:n-acetyl\n10b:b-dglc-HEX-1:5|-1:a\n11b:a-dglc-HEX-1:5\n12s:n-acetyl\n13b:b-dglc-HEX-1:5|-1:a\n14b:a-dglc-HEX-1:5\n15s:n-acetyl\nLIN\n1:1o(4+1)2d\n2:2d(2+1)3n\n3:2o(4+1)4d\n4:4o(4+1)5d\n5:5d(2+1)6n\n6:5o(4+1)7d\n7:7o(4+1)8d\n8:8d(2+1)9n\n9:8o(4+1)10d\n10:10o(4+1)11d\n11:11d(2+1)12n\n12:11o(4+1)13d\n13:13o(4+1)14d\n14:14d(2+1)15n\n", |
| "smiles": "O1C(O)[C@H](O)[C@@H](O)[C@H](O[C@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](C(=O)O)[C@@H](O[C@H]4O[C@H](CO)[C@@H](O[C@@H]5O[C@H](C(=O)O)[C@@H](O[C@H]6O[C@H](CO)[C@@H](O[C@@H]7O[C@H](C(=O)O)[C@@H](O[C@H]8O[C@H](CO)[C@@H](O[C@@H]9O[C@H](C(=O)O)[C@@H](O[C@H]%10O[C@H](CO)[C@@H](O)[C@H](O)[C@H]%10NC(C)=O)[C@H](O)[C@H]9O)[C@H](O)[C@H]8NC(C)=O)[C@H](O)[C@H]7O)[C@H](O)[C@H]6NC(C)=O)[C@H](O)[C@H]5O)[C@H](O)[C@H]4NC(C)=O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2NC(C)=O)[C@H]1C(=O)O", |
| "oxford": null, |
| "mass": 1913.57, |
| "motifs": [], |
| "termini": [ |
| "GlcNAc(a1-4)" |
| ], |
| "components": { |
| "GlcNAc": 5, |
| "GlcA": 5 |
| }, |
| "composition": { |
| "HexA": 5, |
| "HexNAc": 5 |
| }, |
| "rot_bonds": 1, |
| "hbond_donor": 5, |
| "hbond_acceptor": 6, |
| "entropy": 13.796040625826496, |
| "clusters": { |
| "Cluster 0": 46.72, |
| "Cluster 1": 23.92, |
| "Cluster 2": 17.35, |
| "Cluster 3": 6.06, |
| "Cluster 4": 5.94 |
| }, |
| "coverage_clusters": { |
| "Cluster 0": 62.7737, |
| "Cluster 1": 13.472, |
| "Cluster 2": 6.1661, |
| "Cluster 3": 5.6394, |
| "Cluster 4": 2.7231, |
| "Cluster 5": 2.3198, |
| "Cluster 6": 1.6065, |
| "Cluster 7": 1.1965, |
| "Cluster 8": 0.9932, |
| "Cluster 9": 0.5433, |
| "Cluster 10": 0.49, |
| "Cluster 11": 0.4466, |
| "Cluster 12": 0.3366, |
| "Cluster 13": 0.2, |
| "Cluster 14": 0.19, |
| "Cluster 15": 0.1533, |
| "Cluster 16": 0.1533, |
| "Cluster 17": 0.14, |
| "Cluster 18": 0.0933, |
| "Cluster 19": 0.0867, |
| "Cluster 20": 0.0667, |
| "Cluster 21": 0.0533, |
| "Cluster 22": 0.05, |
| "Cluster 23": 0.0333, |
| "Cluster 24": 0.0333, |
| "Cluster 25": 0.0167, |
| "Cluster 26": 0.0067, |
| "Cluster 27": 0.0067, |
| "Cluster 28": 0.0067, |
| "Cluster 29": 0.0033 |
| }, |
| "silhouette_scores": { |
| "2": 0.49348055120705975, |
| "3": 0.4335808612084093, |
| "4": 0.2763173053435301, |
| "5": 0.2624958878313297, |
| "6": 0.2668872301468443, |
| "7": 0.24927786251613493, |
| "8": 0.25097744555241486 |
| }, |
| "coverage_clusters_per_main": { |
| "0": [ |
| 11, |
| 25, |
| 28 |
| ], |
| "1": [ |
| 0, |
| 21 |
| ], |
| "2": [ |
| 2, |
| 3, |
| 6, |
| 8, |
| 12, |
| 14, |
| 17, |
| 20, |
| 23, |
| 24, |
| 26 |
| ], |
| "3": [ |
| 1, |
| 4, |
| 5, |
| 7, |
| 9, |
| 10, |
| 13, |
| 15, |
| 16, |
| 18, |
| 19, |
| 22, |
| 27, |
| 29 |
| ], |
| "4": [] |
| }, |
| "pca_variance": { |
| "explained_variance_ratio": [ |
| 0.19471279953494627, |
| 0.09830075969541974, |
| 0.06722606433207537, |
| 0.050995902828256535, |
| 0.04530524688187134, |
| 0.029232804954663905, |
| 0.025156024577411888, |
| 0.023343808745721215, |
| 0.021718462133251716, |
| 0.01843915503778966 |
| ], |
| "cumulative_variance": [ |
| 0.19471279953494627, |
| 0.293013559230366, |
| 0.3602396235624413, |
| 0.4112355263906979, |
| 0.4565407732725692, |
| 0.4857735782272331, |
| 0.510929602804645, |
| 0.5342734115503661, |
| 0.5559918736836178, |
| 0.5744310287214075 |
| ], |
| "n_components": 10 |
| }, |
| "length": 1.5, |
| "package": "GROMACS", |
| "forcefield": "GLYCAM_06j", |
| "temperature": 300.0, |
| "pressure": 1.0, |
| "salt": "200" |
| }, |
| "alpha": { |
| "ID": "GS00050", |
| "name": "DGlcpNAca1-4DGlcpAb1-4DGlcpNAca1-4DGlcpAb1-4DGlcpNAca1-4DGlcpAb1-4DGlcpNAca1-4DGlcpAb1-4DGlcpNAca1-4DGlcpAb1-OH", |
| "glycam": "DGlcpNAca1-4DGlcpAb1-4DGlcpNAca1-4DGlcpAb1-4DGlcpNAca1-4DGlcpAb1-4DGlcpNAca1-4DGlcpAb1-4DGlcpNAca1-4DGlcpAa1-OH", |
| "iupac": "GlcNAc(a1-4)GlcA(b1-4)GlcNAc(a1-4)GlcA(b1-4)GlcNAc(a1-4)GlcA(b1-4)GlcNAc(a1-4)GlcA(b1-4)GlcNAc(a1-4)GlcA(a1-", |
| "iupac_extended": "α-D-GlcpNAc-(1→4)-β-D-GlcpA-(1→4)-α-D-GlcpNAc-(1→4)-β-D-GlcpA-(1→4)-α-D-GlcpNAc-(1→4)-β-D-GlcpA-(1→4)-α-D-GlcpNAc-(1→4)-β-D-GlcpA-(1→4)-α-D-GlcpNAc-(1→4)-α-D-GlcpA-(1→", |
| "glytoucan": "G00810SR", |
| "wurcs": "WURCS=2.0/3,10,9/[a2122A-1a_1-5][a2122h-1a_1-5_2*NCC/3=O][a2122A-1b_1-5]/1-2-3-2-3-2-3-2-3-2/a4-b1_b4-c1_c4-d1_d4-e1_e4-f1_f4-g1_g4-h1_h4-i1_i4-j1" |
| }, |
| "beta": { |
| "ID": "GS00050", |
| "name": "DGlcpNAca1-4DGlcpAb1-4DGlcpNAca1-4DGlcpAb1-4DGlcpNAca1-4DGlcpAb1-4DGlcpNAca1-4DGlcpAb1-4DGlcpNAca1-4DGlcpAb1-OH", |
| "glycam": "DGlcpNAca1-4DGlcpAb1-4DGlcpNAca1-4DGlcpAb1-4DGlcpNAca1-4DGlcpAb1-4DGlcpNAca1-4DGlcpAb1-4DGlcpNAca1-4DGlcpAb1-OH", |
| "iupac": "GlcNAc(a1-4)GlcA(b1-4)GlcNAc(a1-4)GlcA(b1-4)GlcNAc(a1-4)GlcA(b1-4)GlcNAc(a1-4)GlcA(b1-4)GlcNAc(a1-4)GlcA(b1-", |
| "iupac_extended": null, |
| "glytoucan": null, |
| "wurcs": null |
| }, |
| "search_meta": { |
| "common_names": [], |
| "description": "", |
| "keywords": [ |
| "GAG" |
| ] |
| } |
| } |
