raw_data/GS00035/data.json

{
    "archetype": {
        "ID": "GS00035",
        "name": "LFucpa1-2DGalpb1-3DGlcpNAcb1-3DGalpb1-4DGlcpNAca1-OH",
        "glycam": "LFucpa1-2DGalpb1-3DGlcpNAcb1-3DGalpb1-4DGlcpNAc",
        "iupac": "Fuc(a1-2)Gal(b1-3)GlcNAc(b1-3)Gal(b1-4)GlcNAc",
        "iupac_extended": "α-L-Fucp-(1→2)-β-D-Galp-(1→3)-β-D-GlcpNAc-(1→3)-β-D-Galp-(1→4)-D-GlcNAc",
        "glytoucan": "G30404IO",
        "wurcs": "WURCS=2.0/4,5,4/[u2122h_2*NCC/3=O][a2112h-1b_1-5][a2122h-1b_1-5_2*NCC/3=O][a1221m-1a_1-5]/1-2-3-2-4/a4-b1_b3-c1_c3-d1_d2-e1",
        "glycoct": "RES\n1b:b-dglc-HEX-1:5\n2s:n-acetyl\n3b:b-dgal-HEX-1:5\n4b:b-dglc-HEX-1:5\n5s:n-acetyl\n6b:b-dgal-HEX-1:5\n7b:a-lgal-HEX-1:5|6:d\nLIN\n1:1d(2+1)2n\n2:1o(4+1)3d\n3:3o(3+1)4d\n4:4d(2+1)5n\n5:4o(3+1)6d\n6:6o(2+1)7d\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@@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]4O[C@@H]5O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]5O)[C@H]3NC(C)=O)[C@H]2O)[C@H]1CO",
        "oxford": null,
        "mass": 894.33,
        "motifs": [],
        "termini": [
            "Fuc(a1-2)"
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        "components": {
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            "GlcNAc": 2,
            "Fuc": 1
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        "composition": {
            "Hex": 2,
            "HexNAc": 2,
            "dHex": 1
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        "rot_bonds": 1,
        "hbond_donor": 5,
        "hbond_acceptor": 6,
        "entropy": 11.90237430757286,
        "clusters": {
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            "Cluster 3": 8.97,
            "Cluster 4": 8.2
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            "Cluster 1": 23.0744,
            "Cluster 2": 16.0684,
            "Cluster 3": 9.5957,
            "Cluster 4": 5.7761,
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            "Cluster 11": 0.3066,
            "Cluster 12": 0.2733,
            "Cluster 13": 0.23,
            "Cluster 14": 0.17,
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            "Cluster 19": 0.0167
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            "n_components": 10
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        "length": 3.0,
        "package": "GROMACS",
        "forcefield": "GLYCAM_06j",
        "temperature": 300.0,
        "pressure": 1.0,
        "salt": "200"
    },
    "alpha": {
        "ID": "GS00035",
        "name": "LFucpa1-2DGalpb1-3DGlcpNAcb1-3DGalpb1-4DGlcpNAca1-OH",
        "glycam": "LFucpa1-2DGalpb1-3DGlcpNAcb1-3DGalpb1-4DGlcpNAca1-OH",
        "iupac": "Fuc(a1-2)Gal(b1-3)GlcNAc(b1-3)Gal(b1-4)GlcNAc(a1-",
        "iupac_extended": "α-L-Fucp-(1→2)-β-D-Galp-(1→3)-β-D-GlcpNAc-(1→3)-β-D-Galp-(1→4)-α-D-GlcpNAc-(1→",
        "glytoucan": "G00590OY",
        "wurcs": "WURCS=2.0/4,5,4/[a2122h-1a_1-5_2*NCC/3=O][a2112h-1b_1-5][a2122h-1b_1-5_2*NCC/3=O][a1221m-1a_1-5]/1-2-3-2-4/a4-b1_b3-c1_c3-d1_d2-e1"
    },
    "beta": {
        "ID": "GS00035",
        "name": "LFucpa1-2DGalpb1-3DGlcpNAcb1-3DGalpb1-4DGlcpNAca1-OH",
        "glycam": "LFucpa1-2DGalpb1-3DGlcpNAcb1-3DGalpb1-4DGlcpNAcb1-OH",
        "iupac": "Fuc(a1-2)Gal(b1-3)GlcNAc(b1-3)Gal(b1-4)GlcNAc(b1-",
        "iupac_extended": "α-L-Fucp-(1→2)-β-D-Galp-(1→3)-β-D-GlcpNAc-(1→3)-β-D-Galp-(1→4)-β-D-GlcpNAc-(1→",
        "glytoucan": "G66677YT",
        "wurcs": "WURCS=2.0/3,5,4/[a2122h-1b_1-5_2*NCC/3=O][a2112h-1b_1-5][a1221m-1a_1-5]/1-2-1-2-3/a4-b1_b3-c1_c3-d1_d2-e1"
    },
    "search_meta": {
        "common_names": [],
        "description": "",
        "keywords": []
    }
}