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{
"archetype": {
"ID": "GS00017",
"name": "DGlcpNAcb1-3DGalpNAca1-OH",
"glycam": "DGlcpNAcb1-3DGalpNAc",
"iupac": "GlcNAc(b1-3)GalNAc",
"iupac_extended": "β-D-GlcpNAc-(1→3)-D-GalNAc",
"glytoucan": "G00036MO",
"wurcs": "WURCS=2.0/2,2,1/[u2112h_2*NCC/3=O][a2122h-1b_1-5_2*NCC/3=O]/1-2/a3-b1",
"glycoct": "RES\n1b:b-dgal-HEX-1:5\n2s:n-acetyl\n3b:b-dglc-HEX-1:5\n4s:n-acetyl\nLIN\n1:1d(2+1)2n\n2:1o(3+1)3d\n3:3d(2+1)4n\n",
"smiles": "O1C(O)[C@H](NC(C)=O)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2NC(C)=O)[C@@H](O)[C@H]1CO",
"oxford": null,
"mass": 424.17,
"motifs": [
{
"motif": "G00036MO",
"motif_label": "O-Glycan core 3 fuzzy"
}
],
"termini": [
"GlcNAc(b1-3)"
],
"components": {
"GlcNAc": 1,
"GalNAc": 1
},
"composition": {
"HexNAc": 2
},
"rot_bonds": 6,
"hbond_donor": 8,
"hbond_acceptor": 11,
"entropy": 8.848311025199617,
"clusters": {
"Cluster 0": 28.16,
"Cluster 1": 26.54,
"Cluster 2": 24.84,
"Cluster 3": 18.85,
"Cluster 4": 1.61
},
"coverage_clusters": {
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"Cluster 1": 22.4978,
"Cluster 2": 7.8492,
"Cluster 3": 4.1429,
"Cluster 4": 0.8532,
"Cluster 5": 0.3566,
"Cluster 6": 0.1367,
"Cluster 7": 0.13,
"Cluster 8": 0.0267,
"Cluster 9": 0.02,
"Cluster 10": 0.01
},
"silhouette_scores": {
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"7": 0.305107587253854,
"8": 0.2887219109682379
},
"coverage_clusters_per_main": {
"0": [
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],
"1": [],
"2": [
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],
"3": [
1,
2,
5,
6,
7,
10
],
"4": [
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]
},
"pca_variance": {
"explained_variance_ratio": [
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0.11614204686092117,
0.07093469477726369,
0.05492089366090544,
0.050759593431145764,
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0.029832436720629584,
0.02744648405373285,
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0.025512874349375908
],
"cumulative_variance": [
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0.352486704806674,
0.40740759846757946,
0.45816719189872523,
0.49296039928819047,
0.5227928360088201,
0.5502393200625529,
0.5769360437218631,
0.602448918071239
],
"n_components": 10
},
"length": 1.5,
"package": "GROMACS",
"forcefield": "GLYCAM_06j",
"temperature": 300.0,
"pressure": 1.0,
"salt": "200"
},
"alpha": {
"ID": "GS00017",
"name": "DGlcpNAcb1-3DGalpNAca1-OH",
"glycam": "DGlcpNAcb1-3DGalpNAca1-OH",
"iupac": "GlcNAc(b1-3)GalNAc(a1-",
"iupac_extended": "β-D-GlcpNAc-(1→3)-α-D-GalpNAc-(1→",
"glytoucan": "G00035MO",
"wurcs": "WURCS=2.0/2,2,1/[a2112h-1a_1-5_2*NCC/3=O][a2122h-1b_1-5_2*NCC/3=O]/1-2/a3-b1"
},
"beta": {
"ID": "GS00017",
"name": "DGlcpNAcb1-3DGalpNAca1-OH",
"glycam": "DGlcpNAcb1-3DGalpNAcb1-OH",
"iupac": "GlcNAc(b1-3)GalNAc(b1-",
"iupac_extended": "β-D-GlcpNAc-(1→3)-β-D-GalpNAc-(1→",
"glytoucan": "G75113PZ",
"wurcs": "WURCS=2.0/2,2,1/[a2112h-1b_1-5_2*NCC/3=O][a2122h-1b_1-5_2*NCC/3=O]/1-2/a3-b1"
},
"search_meta": {
"common_names": [],
"description": "",
"keywords": []
}
}