File size: 5,077 Bytes
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"archetype": {
"ID": "GS00010",
"name": "DGalpNAcb1-3DGalpa1-3DGalpb1-4DGlcpa1-OH",
"glycam": "DGalpNAcb1-3DGalpa1-3DGalpb1-4DGlcp",
"iupac": "GalNAc(b1-3)Gal(a1-3)Gal(b1-4)Glc",
"iupac_extended": "β-D-GalpNAc-(1→3)-α-D-Galp-(1→3)-β-D-Galp-(1→4)-D-Glc",
"glytoucan": "G00012MO",
"wurcs": "WURCS=2.0/4,4,3/[u2122h][a2112h-1b_1-5][a2112h-1a_1-5][a2112h-1b_1-5_2*NCC/3=O]/1-2-3-4/a4-b1_b3-c1_c3-d1",
"glycoct": "RES\n1b:b-dglc-HEX-1:5\n2b:b-dgal-HEX-1:5\n3b:a-dgal-HEX-1:5\n4b:b-dgal-HEX-1:5\n5s:n-acetyl\nLIN\n1:1o(4+1)2d\n2:2o(3+1)3d\n3:3o(3+1)4d\n4:4d(2+1)5n\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@H]3O[C@H](CO)[C@H](O)[C@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4NC(C)=O)[C@H]3O)[C@H]2O)[C@H]1CO",
"oxford": null,
"mass": 707.25,
"motifs": [
{
"motif": "G24432YB",
"motif_label": "a-Gal antigen"
}
],
"termini": [
"GalNAc(b1-3)"
],
"components": {
"Gal": 2,
"GalNAc": 1,
"Glc": 1
},
"composition": {
"Hex": 3,
"HexNAc": 1
},
"rot_bonds": 11,
"hbond_donor": 14,
"hbond_acceptor": 21,
"entropy": 10.390485634791537,
"clusters": {
"Cluster 0": 37.27,
"Cluster 1": 25.65,
"Cluster 2": 17.4,
"Cluster 3": 16.64,
"Cluster 4": 3.04
},
"coverage_clusters": {
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"Cluster 1": 22.3833,
"Cluster 2": 14.3167,
"Cluster 3": 12.16,
"Cluster 4": 8.9933,
"Cluster 5": 7.0067,
"Cluster 6": 2.5067,
"Cluster 7": 2.3967,
"Cluster 8": 2.1233,
"Cluster 9": 1.0833,
"Cluster 10": 0.77,
"Cluster 11": 0.2,
"Cluster 12": 0.1833,
"Cluster 13": 0.0733,
"Cluster 14": 0.0033
},
"silhouette_scores": {
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"3": 0.28753618251065116,
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"5": 0.22931115531130314,
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"8": 0.20400928923661882
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"coverage_clusters_per_main": {
"0": [],
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],
"3": [
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},
"pca_variance": {
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"cumulative_variance": [
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],
"n_components": 10
},
"length": 1.5,
"package": "AMBER",
"forcefield": "GLYCAM_06j",
"temperature": 300.0,
"pressure": 1.0,
"salt": "150"
},
"alpha": {
"ID": "GS00010",
"name": "DGalpNAcb1-3DGalpa1-3DGalpb1-4DGlcpa1-OH",
"glycam": "DGalpNAcb1-3DGalpa1-3DGalpb1-4DGlcpa1-OH",
"iupac": "GalNAc(b1-3)Gal(a1-3)Gal(b1-4)Glc(a1-",
"iupac_extended": "β-D-GalpNAc-(1→3)-α-D-Galp-(1→3)-β-D-Galp-(1→4)-α-D-Glcp-(1→",
"glytoucan": "G54440EA",
"wurcs": "WURCS=2.0/4,4,3/[a2122h-1a_1-5][a2112h-1b_1-5][a2112h-1a_1-5][a2112h-1b_1-5_2*NCC/3=O]/1-2-3-4/a4-b1_b3-c1_c3-d1"
},
"beta": {
"ID": "GS00010",
"name": "DGalpNAcb1-3DGalpa1-3DGalpb1-4DGlcpa1-OH",
"glycam": "DGalpNAcb1-3DGalpa1-3DGalpb1-4DGlcpb1-OH",
"iupac": "GalNAc(b1-3)Gal(a1-3)Gal(b1-4)Glc(b1-",
"iupac_extended": "β-D-GalpNAc-(1→3)-α-D-Galp-(1→3)-β-D-Galp-(1→4)-β-D-Glcp-(1→",
"glytoucan": "G57710SU",
"wurcs": "WURCS=2.0/4,4,3/[a2122h-1b_1-5][a2112h-1b_1-5][a2112h-1a_1-5][a2112h-1b_1-5_2*NCC/3=O]/1-2-3-4/a4-b1_b3-c1_c3-d1"
},
"search_meta": {
"common_names": [],
"description": "",
"keywords": []
}
} |