raw_data/GS00008/data.json

{
    "archetype": {
        "ID": "GS00008",
        "name": "DNeup5Gca2-8DNeup5Aca2-3DGalpb1-4DGlcpa1-OH",
        "glycam": "DNeup5Gca2-8DNeup5Aca2-3DGalpb1-4DGlcp",
        "iupac": "Neu5Gc(a2-8)Neu5Ac(a2-3)Gal(b1-4)Glc",
        "iupac_extended": "α-D-Neup5Gc-(2→8)-α-D-Neup5Ac-(2→3)-β-D-Galp-(1→4)-D-Glc",
        "glytoucan": "G33391ZV",
        "wurcs": "WURCS=2.0/4,4,3/[u2122h][a2112h-1b_1-5][Aad21122h-2a_2-6_5*NCC/3=O][Aad21122h-2a_2-6_5*NCCO/3=O]/1-2-3-4/a4-b1_b3-c2_c8-d2",
        "glycoct": "RES\n1b:b-dglc-HEX-1:5\n2b:b-dgal-HEX-1:5\n3b:a-dgro-dgal-NON-2:6|1:a|2:keto|3:d\n4s:n-acetyl\n5b:a-dgro-dgal-NON-2:6|1:a|2:keto|3:d\n6s:n-glycolyl\nLIN\n1:1o(4+1)2d\n2:2o(3+2)3d\n3:3d(5+1)4n\n4:3o(8+2)5d\n5:5d(5+1)6n\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@]3(C(=O)O)C[C@H](O)[C@@H](NC(C)=O)[C@H]([C@H](O)[C@H](O[C@]4(C(=O)O)C[C@H](O)[C@@H](NC(=O)CO)[C@H]([C@H](O)[C@H](O)CO)O4)CO)O3)[C@H]2O)[C@H]1CO",
        "oxford": null,
        "mass": 940.3,
        "motifs": [
            {
                "motif": "G30207PZ",
                "motif_label": "GM4"
            }
        ],
        "termini": [
            "Neu5Gc(a2-8)"
        ],
        "components": {
            "Neu5Gc": 1,
            "Neu5Ac": 1,
            "Gal": 1,
            "Glc": 1
        },
        "composition": {
            "Hex": 2,
            "Neu5Ac": 1,
            "Neu5Gc": 1
        },
        "rot_bonds": 19,
        "hbond_donor": 19,
        "hbond_acceptor": 28,
        "entropy": 10.553143783437267,
        "clusters": {
            "Cluster 0": 37.83,
            "Cluster 1": 26.39,
            "Cluster 2": 13.29,
            "Cluster 3": 11.98,
            "Cluster 4": 10.51
        },
        "coverage_clusters": {
            "Cluster 0": 35.5239,
            "Cluster 1": 10.9239,
            "Cluster 2": 8.3967,
            "Cluster 3": 7.8367,
            "Cluster 4": 7.8092,
            "Cluster 5": 7.2393,
            "Cluster 6": 5.4695,
            "Cluster 7": 3.8746,
            "Cluster 8": 3.2872,
            "Cluster 9": 2.7172,
            "Cluster 10": 2.4198,
            "Cluster 11": 1.9348,
            "Cluster 12": 1.7273,
            "Cluster 13": 0.5299,
            "Cluster 14": 0.31
        },
        "silhouette_scores": {
            "2": 0.3812085952951624,
            "3": 0.3759715492608046,
            "4": 0.4089426322494262,
            "5": 0.40513575607239033,
            "6": 0.452127301043622,
            "7": 0.4060851458700137,
            "8": 0.38318710972970205
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        "coverage_clusters_per_main": {
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                13
            ],
            "1": [
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                6,
                12
            ],
            "2": [
                0,
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                10
            ],
            "3": [
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                4,
                5,
                8,
                9,
                11
            ],
            "4": [
                14
            ]
        },
        "pca_variance": {
            "explained_variance_ratio": [
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                0.08970044506989307,
                0.06410881751091775,
                0.055827312762647935,
                0.0478239003184528,
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                0.021833201893690285,
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            ],
            "cumulative_variance": [
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                0.3741166379087874,
                0.4299439506714353,
                0.4777678509898881,
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                0.5399577137177866,
                0.5621163292473125,
                0.5839495311410028,
                0.6045543578733409
            ],
            "n_components": 10
        },
        "length": 2.0,
        "package": "GROMACS",
        "forcefield": "GLYCAM_06j",
        "temperature": 300.0,
        "pressure": 1.0,
        "salt": "150"
    },
    "alpha": {
        "ID": "GS00008",
        "name": "DNeup5Gca2-8DNeup5Aca2-3DGalpb1-4DGlcpa1-OH",
        "glycam": "DNeup5Gca2-8DNeup5Aca2-3DGalpb1-4DGlcpa1-OH",
        "iupac": "Neu5Gc(a2-8)Neu5Ac(a2-3)Gal(b1-4)Glc(a1-",
        "iupac_extended": "α-D-Neup5Gc-(2→8)-α-D-Neup5Ac-(2→3)-β-D-Galp-(1→4)-α-D-Glcp-(1→",
        "glytoucan": "G24100LD",
        "wurcs": "WURCS=2.0/4,4,3/[a2122h-1a_1-5][a2112h-1b_1-5][Aad21122h-2a_2-6_5*NCC/3=O][Aad21122h-2a_2-6_5*NCCO/3=O]/1-2-3-4/a4-b1_b3-c2_c8-d2"
    },
    "beta": {
        "ID": "GS00008",
        "name": "DNeup5Gca2-8DNeup5Aca2-3DGalpb1-4DGlcpa1-OH",
        "glycam": "DNeup5Gca2-8DNeup5Aca2-3DGalpb1-4DGlcpb1-OH",
        "iupac": "Neu5Gc(a2-8)Neu5Ac(a2-3)Gal(b1-4)Glc(b1-",
        "iupac_extended": "α-D-Neup5Gc-(2→8)-α-D-Neup5Ac-(2→3)-β-D-Galp-(1→4)-β-D-Glcp-(1→",
        "glytoucan": "G80829RZ",
        "wurcs": "WURCS=2.0/4,4,3/[a2122h-1b_1-5][a2112h-1b_1-5][Aad21122h-2a_2-6_5*NCC/3=O][Aad21122h-2a_2-6_5*NCCO/3=O]/1-2-3-4/a4-b1_b3-c2_c8-d2"
    },
    "search_meta": {
        "common_names": [],
        "description": "",
        "keywords": []
    }
}