raw_data/GS00025/data.json

{
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        "ID": "GS00025",
        "name": "DFucpa1-2DGalpb1-3DGlcpNAcb1-3DGalpb1-4DGlcpa1-OH",
        "glycam": "DFucpa1-2DGalpb1-3DGlcpNAcb1-3DGalpb1-4DGlcp",
        "iupac": "D-Fuc(a1-2)Gal(b1-3)GlcNAc(b1-3)Gal(b1-4)Glc",
        "iupac_extended": "α-D-Fucp-(1→2)-β-D-Galp-(1→3)-β-D-GlcpNAc-(1→3)-β-D-Galp-(1→4)-D-Glc",
        "glytoucan": "G05596LB",
        "wurcs": "WURCS=2.0/4,5,4/[u2122h][a2112h-1b_1-5][a2122h-1b_1-5_2*NCC/3=O][a2112m-1a_1-5]/1-2-3-2-4/a4-b1_b3-c1_c3-d1_d2-e1",
        "glycoct": null,
        "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]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": 853.31,
        "motifs": [
            {
                "motif": "G00056MO",
                "motif_label": "Type 1 LN"
            }
        ],
        "termini": [
            "D-Fuc(a1-2)"
        ],
        "components": {
            "Gal": 2,
            "D-Fuc": 1,
            "GlcNAc": 1,
            "Glc": 1
        },
        "composition": {
            "Hex": 3,
            "HexNAc": 1,
            "dHex": 1
        },
        "rot_bonds": 13,
        "hbond_donor": 16,
        "hbond_acceptor": 25,
        "entropy": 9.864105534261101,
        "clusters": {
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            "Cluster 1": 27.17,
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            "Cluster 3": 9.37,
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        "coverage_clusters": {
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            "Cluster 12": 0.2866
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        "pca_variance": {
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            "n_components": 10
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        "length": 1.5,
        "package": "GROMACS",
        "forcefield": "GLYCAM_06j",
        "temperature": 300.0,
        "pressure": 1.0,
        "salt": "150"
    },
    "alpha": {
        "ID": "GS00025",
        "name": "DFucpa1-2DGalpb1-3DGlcpNAcb1-3DGalpb1-4DGlcpa1-OH",
        "glycam": "DFucpa1-2DGalpb1-3DGlcpNAcb1-3DGalpb1-4DGlcpa1-OH",
        "iupac": "D-Fuc(a1-2)Gal(b1-3)GlcNAc(b1-3)Gal(b1-4)Glc(a1-",
        "iupac_extended": "α-D-Fucp-(1→2)-β-D-Galp-(1→3)-β-D-GlcpNAc-(1→3)-β-D-Galp-(1→4)-α-D-Glcp-(1→",
        "glytoucan": "G30502VG",
        "wurcs": "WURCS=2.0/4,5,4/[a2122h-1a_1-5][a2112h-1b_1-5][a2122h-1b_1-5_2*NCC/3=O][a2112m-1a_1-5]/1-2-3-2-4/a4-b1_b3-c1_c3-d1_d2-e1"
    },
    "beta": {
        "ID": "GS00025",
        "name": "DFucpa1-2DGalpb1-3DGlcpNAcb1-3DGalpb1-4DGlcpa1-OH",
        "glycam": "DFucpa1-2DGalpb1-3DGlcpNAcb1-3DGalpb1-4DGlcpb1-OH",
        "iupac": "D-Fuc(a1-2)Gal(b1-3)GlcNAc(b1-3)Gal(b1-4)Glc(b1-",
        "iupac_extended": "α-D-Fucp-(1→2)-β-D-Galp-(1→3)-β-D-GlcpNAc-(1→3)-β-D-Galp-(1→4)-β-D-Glcp-(1→",
        "glytoucan": "G92238TK",
        "wurcs": "WURCS=2.0/4,5,4/[a2122h-1b_1-5][a2112h-1b_1-5][a2122h-1b_1-5_2*NCC/3=O][a2112m-1a_1-5]/1-2-3-2-4/a4-b1_b3-c1_c3-d1_d2-e1"
    },
    "search_meta": {
        "common_names": [],
        "description": "",
        "keywords": []
    }
}