| { |
| "archetype": { |
| "ID": "GS00038", |
| "name": "DGlcpNS[6S]a1-4LIdopA[2S]a1-4DGlcpNS[6S]a1-4DGlcpAb1-4DGlcpNAca1-4DGlcpAb1-4DGlcpNSa1-4LIdopAa1-4DGlcpNAc[6S]a1-4DGlcpAb1-OH", |
| "glycam": "DGlcpNS[6S]a1-4LIdopA[2S]a1-4DGlcpNS[6S]a1-4DGlcpAb1-4DGlcpNAca1-4DGlcpAb1-4DGlcpNSa1-4LIdopAa1-4DGlcpNAc[6S]a1-4DGlcpA", |
| "iupac": "GlcNS6S(a1-4)IdoA2S(a1-4)GlcNS6S(a1-4)GlcA(b1-4)GlcNAc(a1-4)GlcA(b1-4)GlcNS(a1-4)IdoA(a1-4)GlcNAc6S(a1-4)GlcA", |
| "iupac_extended": "α-D-GlcpN2,6S2-(1→4)-α-L-IdopA2S-(1→4)-α-D-GlcpN2,6S2-(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-GlcpNAc6S-(1→4)-D-GlcA", |
| "glytoucan": "G85907IW", |
| "wurcs": "WURCS=2.0/8,10,9/[u2122A][a2122h-1a_1-5_2*NCC/3=O_6*OSO/3=O/3=O][a2121A-1a_1-5][a2122h-1a_1-5_2*NSO/3=O/3=O][a2122A-1b_1-5][a2122h-1a_1-5_2*NCC/3=O][a2122h-1a_1-5_2*NSO/3=O/3=O_6*OSO/3=O/3=O][a2121A-1a_1-5_2*OSO/3=O/3=O]/1-2-3-4-5-6-5-7-8-7/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\n3b:a-lido-HEX-1:5|-1:a\n4b:a-dglc-HEX-1:5\n5s:n-sulfate\n6b:b-dglc-HEX-1:5|-1:a\n7b:a-dglc-HEX-1:5\n8s:n-acetyl\n9b:b-dglc-HEX-1:5|-1:a\n10b:a-dglc-HEX-1:5\n11b:a-lido-HEX-1:5\n12s:sulfate\n13b:a-dglc-HEX-1:5\n14s:sulfate\n15s:sulfate\n16s:sulfate\nLIN\n1:1o(4+1)2d\n2:2o(4+1)3d\n3:3o(4+1)4d\n4:4d(-1+1)5n\n5:4o(4+1)6d\n6:6o(4+1)7d\n7:7d(2+1)8n\n8:7o(4+1)9d\n9:9o(4+1)10d\n10:10o(4+1)11d\n11:11o(2+1)12n\n12:11o(4+1)13d\n13:13o(6+1)14n\n14:10o(6+1)15n\n15:2o(6+1)16n\n", |
| "smiles": "O1C(O)[C@H](O)[C@@H](O)[C@H](O[C@H]2O[C@H](COS(=O)(=O)O)[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](COS(=O)(=O)O)[C@@H](O[C@@H]9O[C@@H](C(=O)O)[C@@H](O[C@H]%10O[C@H](COS(=O)(=O)O)[C@@H](O)[C@H](O)[C@H]%10NS(=O)(=O)O)[C@H](O)[C@H]9OS(=O)(=O)O)[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": 2347.23, |
| "motifs": [], |
| "termini": [ |
| "GlcNS6S(a1-4)" |
| ], |
| "components": { |
| "GlcA": 3, |
| "GlcNS6S": 2, |
| "IdoA2S": 1, |
| "GlcNAc": 1, |
| "GlcNS": 1, |
| "IdoA": 1, |
| "GlcNAc6S": 1 |
| }, |
| "composition": { |
| "HexA": 5, |
| "HexN": 3, |
| "HexNAc": 2, |
| "S": 7 |
| }, |
| "rot_bonds": 1, |
| "hbond_donor": 5, |
| "hbond_acceptor": 6, |
| "entropy": 14.330341218531428, |
| "clusters": { |
| "Cluster 0": 46.19, |
| "Cluster 1": 22.5, |
| "Cluster 2": 13.76, |
| "Cluster 3": 13.48, |
| "Cluster 4": 4.08 |
| }, |
| "coverage_clusters": { |
| "Cluster 0": 39.32, |
| "Cluster 1": 28.6733, |
| "Cluster 2": 11.0867, |
| "Cluster 3": 3.52, |
| "Cluster 4": 3.4667, |
| "Cluster 5": 2.36, |
| "Cluster 6": 2.34, |
| "Cluster 7": 1.7933, |
| "Cluster 8": 1.6233, |
| "Cluster 9": 1.4367, |
| "Cluster 10": 1.1, |
| "Cluster 11": 0.5633, |
| "Cluster 12": 0.53, |
| "Cluster 13": 0.44, |
| "Cluster 14": 0.3767, |
| "Cluster 15": 0.2967, |
| "Cluster 16": 0.17, |
| "Cluster 17": 0.16, |
| "Cluster 18": 0.12, |
| "Cluster 19": 0.0933, |
| "Cluster 20": 0.09, |
| "Cluster 21": 0.0833, |
| "Cluster 22": 0.08, |
| "Cluster 23": 0.07, |
| "Cluster 24": 0.05, |
| "Cluster 25": 0.03, |
| "Cluster 26": 0.03, |
| "Cluster 27": 0.0267, |
| "Cluster 28": 0.0267, |
| "Cluster 29": 0.0167, |
| "Cluster 30": 0.0167, |
| "Cluster 31": 0.0067, |
| "Cluster 32": 0.0033 |
| }, |
| "silhouette_scores": { |
| "2": 0.45570889025052475, |
| "3": 0.25682904576868615, |
| "4": 0.25859437278396086, |
| "5": 0.25452287710940974, |
| "6": 0.23659641330955336, |
| "7": 0.23885475731107905, |
| "8": 0.23359492296690237 |
| }, |
| "coverage_clusters_per_main": { |
| "0": [ |
| 21, |
| 22, |
| 30 |
| ], |
| "1": [ |
| 7, |
| 11, |
| 19, |
| 29 |
| ], |
| "2": [ |
| 1, |
| 2, |
| 3, |
| 4, |
| 5, |
| 6, |
| 8, |
| 9, |
| 10, |
| 12, |
| 14, |
| 15, |
| 16, |
| 20, |
| 24, |
| 26, |
| 28, |
| 31, |
| 32 |
| ], |
| "3": [ |
| 17, |
| 18, |
| 23, |
| 25 |
| ], |
| "4": [ |
| 0, |
| 13, |
| 27 |
| ] |
| }, |
| "pca_variance": { |
| "explained_variance_ratio": [ |
| 0.17822013547338628, |
| 0.07018154476977394, |
| 0.06602587399402841, |
| 0.046955135046021265, |
| 0.041462419618696775, |
| 0.03462651860346469, |
| 0.027450776356893525, |
| 0.022765434939084356, |
| 0.0201311243031326, |
| 0.017843014421079707 |
| ], |
| "cumulative_variance": [ |
| 0.17822013547338628, |
| 0.24840168024316023, |
| 0.31442755423718866, |
| 0.36138268928320993, |
| 0.4028451089019067, |
| 0.4374716275053714, |
| 0.4649224038622649, |
| 0.48768783880134925, |
| 0.5078189631044818, |
| 0.5256619775255615 |
| ], |
| "n_components": 10 |
| }, |
| "length": 1.5, |
| "package": "AMBER", |
| "forcefield": "GLYCAM_06j_GAG", |
| "temperature": 300.0, |
| "pressure": 1.0, |
| "salt": "200" |
| }, |
| "alpha": { |
| "ID": "GS00038", |
| "name": "DGlcpNS[6S]a1-4LIdopA[2S]a1-4DGlcpNS[6S]a1-4DGlcpAb1-4DGlcpNAca1-4DGlcpAb1-4DGlcpNSa1-4LIdopAa1-4DGlcpNAc[6S]a1-4DGlcpAb1-OH", |
| "glycam": "DGlcpNS[6S]a1-4LIdopA[2S]a1-4DGlcpNS[6S]a1-4DGlcpAb1-4DGlcpNAca1-4DGlcpAb1-4DGlcpNSa1-4LIdopAa1-4DGlcpNAc[6S]a1-4DGlcpAa1-OH", |
| "iupac": "GlcNS6S(a1-4)IdoA2S(a1-4)GlcNS6S(a1-4)GlcA(b1-4)GlcNAc(a1-4)GlcA(b1-4)GlcNS(a1-4)IdoA(a1-4)GlcNAc6S(a1-4)GlcA(a1-", |
| "iupac_extended": "α-D-GlcpN2,6S2-(1→4)-α-L-IdopA2S-(1→4)-α-D-GlcpN2,6S2-(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-GlcpNAc6S-(1→4)-α-D-GlcpA-(1→", |
| "glytoucan": null, |
| "wurcs": "WURCS=2.0/8,10,9/[a2122A-1a_1-5][a2122h-1a_1-5_2*NCC/3=O_6*OSO/3=O/3=O][a2121A-1a_1-5][a2122h-1a_1-5_2*NSO/3=O/3=O][a2122A-1b_1-5][a2122h-1a_1-5_2*NCC/3=O][a2122h-1a_1-5_2*NSO/3=O/3=O_6*OSO/3=O/3=O][a2121A-1a_1-5_2*OSO/3=O/3=O]/1-2-3-4-5-6-5-7-8-7/a4-b1_b4-c1_c4-d1_d4-e1_e4-f1_f4-g1_g4-h1_h4-i1_i4-j1" |
| }, |
| "beta": { |
| "ID": "GS00038", |
| "name": "DGlcpNS[6S]a1-4LIdopA[2S]a1-4DGlcpNS[6S]a1-4DGlcpAb1-4DGlcpNAca1-4DGlcpAb1-4DGlcpNSa1-4LIdopAa1-4DGlcpNAc[6S]a1-4DGlcpAb1-OH", |
| "glycam": "DGlcpNS[6S]a1-4LIdopA[2S]a1-4DGlcpNS[6S]a1-4DGlcpAb1-4DGlcpNAca1-4DGlcpAb1-4DGlcpNSa1-4LIdopAa1-4DGlcpNAc[6S]a1-4DGlcpAb1-OH", |
| "iupac": "GlcNS6S(a1-4)IdoA2S(a1-4)GlcNS6S(a1-4)GlcA(b1-4)GlcNAc(a1-4)GlcA(b1-4)GlcNS(a1-4)IdoA(a1-4)GlcNAc6S(a1-4)GlcA(b1-", |
| "iupac_extended": null, |
| "glytoucan": null, |
| "wurcs": null |
| }, |
| "search_meta": { |
| "common_names": [], |
| "description": "", |
| "keywords": [ |
| "GAG" |
| ] |
| } |
| } |
