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{
"archetype": {
"ID": "GS00046",
"name": "DNeup5Gca2-3DGalpb1-4DGlcpNAca1-OH",
"glycam": "DNeup5Gca2-3DGalpb1-4DGlcpNAc",
"iupac": "Neu5Gc(a2-3)Gal(b1-4)GlcNAc",
"iupac_extended": "α-D-Neup5Gc-(2→3)-β-D-Galp-(1→4)-D-GlcNAc",
"glytoucan": "G73559DL",
"wurcs": "WURCS=2.0/3,3,2/[u2122h_2*NCC/3=O][a2112h-1b_1-5][Aad21122h-2a_2-6_5*NCCO/3=O]/1-2-3/a4-b1_b3-c2",
"glycoct": "RES\n1b:b-dglc-HEX-1:5\n2s:n-acetyl\n3b:b-dgal-HEX-1:5\n4b:a-dgro-dgal-NON-2:6|1:a|2:keto|3:d\n5s:n-glycolyl\nLIN\n1:1d(2+1)2n\n2:1o(4+1)3d\n3:3o(3+2)4d\n4:4d(5+1)5n\n",
"smiles": "O1C(O)[C@H](NC(C)=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)CO)O3)[C@H]2O)[C@H]1CO",
"oxford": null,
"mass": 690.23,
"motifs": [],
"termini": [
"Neu5Gc(a2-3)"
],
"components": {
"Neu5Gc": 1,
"Gal": 1,
"GlcNAc": 1
},
"composition": {
"Hex": 1,
"HexNAc": 1,
"Neu5Gc": 1
},
"rot_bonds": 13,
"hbond_donor": 14,
"hbond_acceptor": 20,
"entropy": 10.109497222413992,
"clusters": {
"Cluster 0": 34.84,
"Cluster 1": 25.66,
"Cluster 2": 18.31,
"Cluster 3": 12.36,
"Cluster 4": 8.84
},
"coverage_clusters": {
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"Cluster 1": 25.6799,
"Cluster 2": 20.9179,
"Cluster 3": 6.0294,
"Cluster 4": 5.067,
"Cluster 5": 4.5545,
"Cluster 6": 2.1073,
"Cluster 7": 1.6423,
"Cluster 8": 1.3299,
"Cluster 9": 1.2799,
"Cluster 10": 0.7824,
"Cluster 11": 0.2025,
"Cluster 12": 0.16,
"Cluster 13": 0.05
},
"silhouette_scores": {
"2": 0.33521657099657926,
"3": 0.36638469928285716,
"4": 0.40664510173335483,
"5": 0.4647808882510086,
"6": 0.4639662383423318,
"7": 0.3730779476853948,
"8": 0.3830513713741559
},
"coverage_clusters_per_main": {
"0": [
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],
"1": [
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],
"2": [
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8
],
"3": [
0
],
"4": [
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10,
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]
},
"pca_variance": {
"explained_variance_ratio": [
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0.14042901758952964,
0.10087858183414065,
0.04986011416593439,
0.03889255147387461,
0.03770576448219058,
0.03682031182253596,
0.02672748008117583,
0.023318124321793875,
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],
"cumulative_variance": [
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0.2883436424449492,
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0.43908233844502426,
0.47797488991889886,
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],
"n_components": 10
},
"length": 2.0,
"package": "GROMACS",
"forcefield": "GLYCAM_06j",
"temperature": 300.0,
"pressure": 1.0,
"salt": "150"
},
"alpha": {
"ID": "GS00046",
"name": "DNeup5Gca2-3DGalpb1-4DGlcpNAca1-OH",
"glycam": "DNeup5Gca2-3DGalpb1-4DGlcpNAca1-OH",
"iupac": "Neu5Gc(a2-3)Gal(b1-4)GlcNAc(a1-",
"iupac_extended": "α-D-Neup5Gc-(2→3)-β-D-Galp-(1→4)-α-D-GlcpNAc-(1→",
"glytoucan": "G31932HA",
"wurcs": "WURCS=2.0/3,3,2/[a2122h-1a_1-5_2*NCC/3=O][a2112h-1b_1-5][Aad21122h-2a_2-6_5*NCCO/3=O]/1-2-3/a4-b1_b3-c2"
},
"beta": {
"ID": "GS00046",
"name": "DNeup5Gca2-3DGalpb1-4DGlcpNAca1-OH",
"glycam": "DNeup5Gca2-3DGalpb1-4DGlcpNAcb1-OH",
"iupac": "Neu5Gc(a2-3)Gal(b1-4)GlcNAc(b1-",
"iupac_extended": "α-D-Neup5Gc-(2→3)-β-D-Galp-(1→4)-β-D-GlcpNAc-(1→",
"glytoucan": "G08169IN",
"wurcs": "WURCS=2.0/3,3,2/[a2122h-1b_1-5_2*NCC/3=O][a2112h-1b_1-5][Aad21122h-2a_2-6_5*NCCO/3=O]/1-2-3/a4-b1_b3-c2"
},
"search_meta": {
"common_names": [],
"description": "",
"keywords": []
}
}