File size: 5,145 Bytes
bf004e2 | 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 | {
"archetype": {
"ID": "GS00009",
"name": "DNeup5Gca2-8DNeup5Gca2-3DGalpb1-4DGlcpa1-OH",
"glycam": "DNeup5Gca2-8DNeup5Gca2-3DGalpb1-4DGlcp",
"iupac": "Neu5Gc(a2-8)Neu5Gc(a2-3)Gal(b1-4)Glc",
"iupac_extended": "α-D-Neup5Gc-(2→8)-α-D-Neup5Gc-(2→3)-β-D-Galp-(1→4)-D-Glc",
"glytoucan": "G08380SA",
"wurcs": "WURCS=2.0/3,4,3/[u2122h][a2112h-1b_1-5][Aad21122h-2a_2-6_5*NCCO/3=O]/1-2-3-3/a4-b1_b3-c2_c8-d2",
"glycoct": "RES\n1b:b-dglc-HEX-1:5\n2b:b-dgal-HEX-1:5\n3b:a-dgro-dgal-NON-2:6|1:a|2:keto|3:d\n4s:n-glycolyl\n5b:a-dgro-dgal-NON-2:6|1:a|2:keto|3:d\n6s:n-glycolyl\nLIN\n1:1o(4+1)2d\n2:2o(3+2)3d\n3:3d(5+1)4n\n4:3o(8+2)5d\n5:5d(5+1)6n\n",
"smiles": "O1C(O)[C@H](O)[C@@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@]3(C(=O)O)C[C@H](O)[C@@H](NC(=O)CO)[C@H]([C@H](O)[C@H](O[C@]4(C(=O)O)C[C@H](O)[C@@H](NC(=O)CO)[C@H]([C@H](O)[C@H](O)CO)O4)CO)O3)[C@H]2O)[C@H]1CO",
"oxford": null,
"mass": 956.3,
"motifs": [],
"termini": [
"Neu5Gc(a2-8)"
],
"components": {
"Neu5Gc": 2,
"Gal": 1,
"Glc": 1
},
"composition": {
"Hex": 2,
"Neu5Gc": 2
},
"rot_bonds": 20,
"hbond_donor": 20,
"hbond_acceptor": 29,
"entropy": 10.80548118510522,
"clusters": {
"Cluster 0": 32.08,
"Cluster 1": 25.3,
"Cluster 2": 23.21,
"Cluster 3": 11.69,
"Cluster 4": 7.72
},
"coverage_clusters": {
"Cluster 0": 27.8822,
"Cluster 1": 17.0908,
"Cluster 2": 11.6163,
"Cluster 3": 10.034,
"Cluster 4": 7.3418,
"Cluster 5": 6.3744,
"Cluster 6": 4.5595,
"Cluster 7": 3.4872,
"Cluster 8": 3.0547,
"Cluster 9": 2.2748,
"Cluster 10": 2.1323,
"Cluster 11": 1.3099,
"Cluster 12": 1.1799,
"Cluster 13": 1.0924,
"Cluster 14": 0.39,
"Cluster 15": 0.18
},
"silhouette_scores": {
"2": 0.4235400195221006,
"3": 0.46440162389493395,
"4": 0.38424521358320973,
"5": 0.3357896686176932,
"6": 0.4025939836546814,
"7": 0.34528738901105505,
"8": 0.3583959188489479
},
"coverage_clusters_per_main": {
"0": [
6,
9
],
"1": [
5,
7
],
"2": [
1,
8,
13,
15
],
"3": [
0,
3,
4,
12
],
"4": [
2,
10,
11,
14
]
},
"pca_variance": {
"explained_variance_ratio": [
0.2033782024129014,
0.1103692768641323,
0.07622869773395007,
0.06283938040490102,
0.03359856153487094,
0.03158493250806797,
0.025839756056870736,
0.023345760655439574,
0.02067505233550986,
0.01953012384465586
],
"cumulative_variance": [
0.2033782024129014,
0.31374747927703367,
0.38997617701098375,
0.45281555741588475,
0.4864141189507557,
0.5179990514588236,
0.5438388075156944,
0.5671845681711339,
0.5878596205066438,
0.6073897443512997
],
"n_components": 10
},
"length": 2.0,
"package": "GROMACS",
"forcefield": "GLYCAM_06j",
"temperature": 300.0,
"pressure": 1.0,
"salt": "150"
},
"alpha": {
"ID": "GS00009",
"name": "DNeup5Gca2-8DNeup5Gca2-3DGalpb1-4DGlcpa1-OH",
"glycam": "DNeup5Gca2-8DNeup5Gca2-3DGalpb1-4DGlcpa1-OH",
"iupac": "Neu5Gc(a2-8)Neu5Gc(a2-3)Gal(b1-4)Glc(a1-",
"iupac_extended": "α-D-Neup5Gc-(2→8)-α-D-Neup5Gc-(2→3)-β-D-Galp-(1→4)-α-D-Glcp-(1→",
"glytoucan": "G85971RS",
"wurcs": "WURCS=2.0/3,4,3/[a2122h-1a_1-5][a2112h-1b_1-5][Aad21122h-2a_2-6_5*NCCO/3=O]/1-2-3-3/a4-b1_b3-c2_c8-d2"
},
"beta": {
"ID": "GS00009",
"name": "DNeup5Gca2-8DNeup5Gca2-3DGalpb1-4DGlcpa1-OH",
"glycam": "DNeup5Gca2-8DNeup5Gca2-3DGalpb1-4DGlcpb1-OH",
"iupac": "Neu5Gc(a2-8)Neu5Gc(a2-3)Gal(b1-4)Glc(b1-",
"iupac_extended": "α-D-Neup5Gc-(2→8)-α-D-Neup5Gc-(2→3)-β-D-Galp-(1→4)-β-D-Glcp-(1→",
"glytoucan": "G84891DZ",
"wurcs": "WURCS=2.0/3,4,3/[a2122h-1b_1-5][a2112h-1b_1-5][Aad21122h-2a_2-6_5*NCCO/3=O]/1-2-3-3/a4-b1_b3-c2_c8-d2"
},
"search_meta": {
"common_names": [],
"description": "",
"keywords": []
}
} |