| { |
| "archetype": { |
| "ID": "GS00040", |
| "name": "DGlcpNSa1-4LIdopAa1-4DGlcpNSa1-4DGlcpAb1-4DGlcpNAca1-4DGlcpAb1-4DGlcpNSa1-4LIdopAa1-4DGlcpNAca1-4DGlcpAb1-OH", |
| "glycam": "DGlcpNSa1-4LIdopAa1-4DGlcpNSa1-4DGlcpAb1-4DGlcpNAca1-4DGlcpAb1-4DGlcpNSa1-4LIdopAa1-4DGlcpNAca1-4DGlcpA", |
| "iupac": "GlcNS(a1-4)IdoA(a1-4)GlcNS(a1-4)GlcA(b1-4)GlcNAc(a1-4)GlcA(b1-4)GlcNS(a1-4)IdoA(a1-4)GlcNAc(a1-4)GlcA", |
| "iupac_extended": "α-D-GlcpN2S-(1→4)-α-L-IdopA-(1→4)-α-D-GlcpN2S-(1→4)-β-D-GlcpA-(1→4)-α-D-GlcpNAc-(1→4)-β-D-GlcpA-(1→4)-α-D-GlcpN2S-(1→4)-α-L-IdopA-(1→4)-α-D-GlcpNAc-(1→4)-D-GlcA", |
| "glytoucan": "G87877UE", |
| "wurcs": "WURCS=2.0/5,10,9/[u2122A][a2122h-1a_1-5_2*NCC/3=O][a2121A-1a_1-5][a2122h-1a_1-5_2*NSO/3=O/3=O][a2122A-1b_1-5]/1-2-3-4-5-2-5-4-3-4/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:a-lido-HEX-1:5|-1:a\n5b:a-dglc-HEX-1:5\n6s:n-sulfate\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-sulfate\n13b:a-lido-HEX-1:5|-1:a\n14b:a-dglc-HEX-1:5\n15s:n-sulfate\nLIN\n1:1o(4+1)2d\n2:2d(2+1)3n\n3:2o(4+1)4d\n4:4o(4+1)5d\n5:5d(-1+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(-1+1)12n\n12:11o(4+1)13d\n13:13o(4+1)14d\n14:14d(-1+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]%10NS(=O)(=O)O)[C@H](O)[C@H]9O)[C@H](O)[C@H]8NS(=O)(=O)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]4NS(=O)(=O)O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2NC(C)=O)[C@H]1C(=O)O", |
| "oxford": null, |
| "mass": 2027.41, |
| "motifs": [], |
| "termini": [ |
| "GlcNS(a1-4)" |
| ], |
| "components": { |
| "GlcNS": 3, |
| "GlcA": 3, |
| "IdoA": 2, |
| "GlcNAc": 2 |
| }, |
| "composition": { |
| "HexA": 5, |
| "HexN": 3, |
| "HexNAc": 2, |
| "S": 3 |
| }, |
| "rot_bonds": 1, |
| "hbond_donor": 5, |
| "hbond_acceptor": 6, |
| "entropy": 13.704902004871958, |
| "clusters": { |
| "Cluster 0": 43.21, |
| "Cluster 1": 31.28, |
| "Cluster 2": 12.91, |
| "Cluster 3": 10.83, |
| "Cluster 4": 1.77 |
| }, |
| "coverage_clusters": { |
| "Cluster 0": 42.3179, |
| "Cluster 1": 23.8787, |
| "Cluster 2": 11.1559, |
| "Cluster 3": 4.4184, |
| "Cluster 4": 4.4084, |
| "Cluster 5": 4.3672, |
| "Cluster 6": 3.3316, |
| "Cluster 7": 1.5569, |
| "Cluster 8": 1.0412, |
| "Cluster 9": 0.7812, |
| "Cluster 10": 0.6645, |
| "Cluster 11": 0.3678, |
| "Cluster 12": 0.3167, |
| "Cluster 13": 0.2334, |
| "Cluster 14": 0.1811, |
| "Cluster 15": 0.1556, |
| "Cluster 16": 0.1378, |
| "Cluster 17": 0.1311, |
| "Cluster 18": 0.1167, |
| "Cluster 19": 0.1133, |
| "Cluster 20": 0.0867, |
| "Cluster 21": 0.0711, |
| "Cluster 22": 0.0545, |
| "Cluster 23": 0.0333, |
| "Cluster 24": 0.0211, |
| "Cluster 25": 0.0167, |
| "Cluster 26": 0.0156, |
| "Cluster 27": 0.0144, |
| "Cluster 28": 0.0111 |
| }, |
| "silhouette_scores": { |
| "2": 0.5404357041434086, |
| "3": 0.35089389871719073, |
| "4": 0.23023185875817367, |
| "5": 0.24396701513271257, |
| "6": 0.25079647085277196, |
| "7": 0.2570566646027742, |
| "8": 0.2422793877385002 |
| }, |
| "coverage_clusters_per_main": { |
| "0": [ |
| 11, |
| 13 |
| ], |
| "1": [ |
| 1, |
| 3, |
| 6, |
| 15, |
| 16, |
| 24, |
| 25 |
| ], |
| "2": [ |
| 2, |
| 10, |
| 14, |
| 19, |
| 20, |
| 26 |
| ], |
| "3": [ |
| 4, |
| 5, |
| 7, |
| 8, |
| 9, |
| 12, |
| 17, |
| 18, |
| 22, |
| 23, |
| 28 |
| ], |
| "4": [ |
| 0, |
| 21, |
| 27 |
| ] |
| }, |
| "pca_variance": { |
| "explained_variance_ratio": [ |
| 0.2603447592889585, |
| 0.08781123397366335, |
| 0.05334439913943329, |
| 0.049423602268955535, |
| 0.035518390774922456, |
| 0.029035154052733974, |
| 0.02581097169158071, |
| 0.02149128160463206, |
| 0.01845650642096005, |
| 0.015686937206596592 |
| ], |
| "cumulative_variance": [ |
| 0.2603447592889585, |
| 0.34815599326262187, |
| 0.40150039240205515, |
| 0.4509239946710107, |
| 0.48644238544593316, |
| 0.5154775394986671, |
| 0.5412885111902479, |
| 0.56277979279488, |
| 0.5812362992158401, |
| 0.5969232364224367 |
| ], |
| "n_components": 10 |
| }, |
| "length": 1.5, |
| "package": "AMBER", |
| "forcefield": "GLYCAM_06j_GAG", |
| "temperature": 300.0, |
| "pressure": 1.0, |
| "salt": "200" |
| }, |
| "alpha": { |
| "ID": "GS00040", |
| "name": "DGlcpNSa1-4LIdopAa1-4DGlcpNSa1-4DGlcpAb1-4DGlcpNAca1-4DGlcpAb1-4DGlcpNSa1-4LIdopAa1-4DGlcpNAca1-4DGlcpAb1-OH", |
| "glycam": "DGlcpNSa1-4LIdopAa1-4DGlcpNSa1-4DGlcpAb1-4DGlcpNAca1-4DGlcpAb1-4DGlcpNSa1-4LIdopAa1-4DGlcpNAca1-4DGlcpAa1-OH", |
| "iupac": "GlcNS(a1-4)IdoA(a1-4)GlcNS(a1-4)GlcA(b1-4)GlcNAc(a1-4)GlcA(b1-4)GlcNS(a1-4)IdoA(a1-4)GlcNAc(a1-4)GlcA(a1-", |
| "iupac_extended": "α-D-GlcpN2S-(1→4)-α-L-IdopA-(1→4)-α-D-GlcpN2S-(1→4)-β-D-GlcpA-(1→4)-α-D-GlcpNAc-(1→4)-β-D-GlcpA-(1→4)-α-D-GlcpN2S-(1→4)-α-L-IdopA-(1→4)-α-D-GlcpNAc-(1→4)-α-D-GlcpA-(1→", |
| "glytoucan": null, |
| "wurcs": "WURCS=2.0/5,10,9/[a2122A-1a_1-5][a2122h-1a_1-5_2*NCC/3=O][a2121A-1a_1-5][a2122h-1a_1-5_2*NSO/3=O/3=O][a2122A-1b_1-5]/1-2-3-4-5-2-5-4-3-4/a4-b1_b4-c1_c4-d1_d4-e1_e4-f1_f4-g1_g4-h1_h4-i1_i4-j1" |
| }, |
| "beta": { |
| "ID": "GS00040", |
| "name": "DGlcpNSa1-4LIdopAa1-4DGlcpNSa1-4DGlcpAb1-4DGlcpNAca1-4DGlcpAb1-4DGlcpNSa1-4LIdopAa1-4DGlcpNAca1-4DGlcpAb1-OH", |
| "glycam": "DGlcpNSa1-4LIdopAa1-4DGlcpNSa1-4DGlcpAb1-4DGlcpNAca1-4DGlcpAb1-4DGlcpNSa1-4LIdopAa1-4DGlcpNAca1-4DGlcpAb1-OH", |
| "iupac": "GlcNS(a1-4)IdoA(a1-4)GlcNS(a1-4)GlcA(b1-4)GlcNAc(a1-4)GlcA(b1-4)GlcNS(a1-4)IdoA(a1-4)GlcNAc(a1-4)GlcA(b1-", |
| "iupac_extended": null, |
| "glytoucan": null, |
| "wurcs": null |
| }, |
| "search_meta": { |
| "common_names": [], |
| "description": "", |
| "keywords": [ |
| "GAG" |
| ] |
| } |
| } |
