| { |
| "archetype": { |
| "ID": "GS00024", |
| "name": "DGalpb1-4DGlcpNAcb1-6[DGalpb1-4DGlcpNAcb1-2]DManpa1-6[DNeup5Aca2-3DGalpb1-4[LFucpa1-3]DGlcpNAcb1-2DManpa1-3]DManpb1-4DGlcpNAcb1-4[LFucpa1-6]DGlcpNAcb1-OH", |
| "glycam": "DGalpb1-4DGlcpNAcb1-6[DGalpb1-4DGlcpNAcb1-2]DManpa1-6[DNeup5Aca2-3DGalpb1-4[LFucpa1-3]DGlcpNAcb1-2DManpa1-3]DManpb1-4DGlcpNAcb1-4[LFucpa1-6]DGlcpNAc", |
| "iupac": "Neu5Ac(a2-3)Gal(b1-4)[Fuc(a1-3)]GlcNAc(b1-2)Man(a1-3)[Gal(b1-4)GlcNAc(b1-2)[Gal(b1-4)GlcNAc(b1-6)]Man(a1-6)]Man(b1-4)GlcNAc(b1-4)[Fuc(a1-6)]GlcNAc", |
| "iupac_extended": "α-D-Neup5Ac-(2→3)-β-D-Galp-(1→4)[α-L-Fucp-(1→3)]-β-D-GlcpNAc-(1→2)-α-D-Manp-(1→3)[β-D-Galp-(1→4)-β-D-GlcpNAc-(1→2)[β-D-Galp-(1→4)-β-D-GlcpNAc-(1→6)]-α-D-Manp-(1→6)]-β-D-Manp-(1→4)-β-D-GlcpNAc-(1→4)[α-L-Fucp-(1→6)]-D-GlcNAc", |
| "glytoucan": "G16476DW", |
| "wurcs": "WURCS=2.0/7,14,13/[u2122h_2*NCC/3=O][a2122h-1b_1-5_2*NCC/3=O][a1122h-1b_1-5][a1122h-1a_1-5][a1221m-1a_1-5][a2112h-1b_1-5][Aad21122h-2a_2-6_5*NCC/3=O]/1-2-3-4-2-5-6-7-4-2-6-2-6-5/a4-b1_a6-n1_b4-c1_c3-d1_c6-i1_d2-e1_e3-f1_e4-g1_g3-h2_i2-j1_i6-l1_j4-k1_l4-m1", |
| "glycoct": "RES\n1b:b-dglc-HEX-1:5\n2s:n-acetyl\n3b:b-dglc-HEX-1:5\n4s:n-acetyl\n5b:b-dman-HEX-1:5\n6b:a-dman-HEX-1:5\n7b:b-dglc-HEX-1:5\n8s:n-acetyl\n9b:a-lgal-HEX-1:5|6:d\n10b:b-dgal-HEX-1:5\n11b:a-dgro-dgal-NON-2:6|1:a|2:keto|3:d\n12s:n-acetyl\n13b:a-dman-HEX-1:5\n14b:b-dglc-HEX-1:5\n15s:n-acetyl\n16b:b-dgal-HEX-1:5\n17b:b-dglc-HEX-1:5\n18s:n-acetyl\n19b:b-dgal-HEX-1:5\n20b:a-lgal-HEX-1:5|6:d\nLIN\n1:1d(2+1)2n\n2:1o(4+1)3d\n3:3d(2+1)4n\n4:3o(4+1)5d\n5:5o(3+1)6d\n6:6o(2+1)7d\n7:7d(2+1)8n\n8:7o(3+1)9d\n9:7o(4+1)10d\n10:10o(3+2)11d\n11:11d(5+1)12n\n12:5o(6+1)13d\n13:13o(2+1)14d\n14:14d(2+1)15n\n15:14o(4+1)16d\n16:13o(6+1)17d\n17:17d(2+1)18n\n18:17o(4+1)19d\n19:1o(6+1)20d\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]3O[C@H](CO[C@H]4O[C@H](CO[C@@H]5O[C@H](CO)[C@@H](O[C@@H]6O[C@H](CO)[C@H](O)[C@H](O)[C@H]6O)[C@H](O)[C@H]5NC(C)=O)[C@@H](O)[C@H](O)[C@@H]4O[C@@H]5O[C@H](CO)[C@@H](O[C@@H]6O[C@H](CO)[C@H](O)[C@H](O)[C@H]6O)[C@H](O)[C@H]5NC(C)=O)[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](CO)[C@@H](O[C@@H]6O[C@H](CO)[C@H](O)[C@H](O[C@]7(C(=O)O)C[C@H](O)[C@@H](NC(C)=O)[C@H]([C@H](O)[C@H](O)CO)O7)[C@H]6O)[C@H](O[C@@H]6O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]6O)[C@H]5NC(C)=O)[C@@H]3O)[C@H](O)[C@H]2NC(C)=O)[C@H]1CO[C@@H]2O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]2O", |
| "oxford": null, |
| "mass": 2588.94, |
| "motifs": [ |
| { |
| "motif": "G00030MO", |
| "motif_label": "N-Glycan complex" |
| }, |
| { |
| "motif": "G00054MO", |
| "motif_label": "Slex" |
| }, |
| { |
| "motif": "G00054MO", |
| "motif_label": "Sialyl Lewis x" |
| } |
| ], |
| "termini": [ |
| "Fuc(a1-3)", |
| "Gal(b1-4)", |
| "Fuc(a1-6)", |
| "Neu5Ac(a2-3)" |
| ], |
| "components": { |
| "GlcNAc": 5, |
| "Gal": 3, |
| "Man": 3, |
| "Fuc": 2, |
| "Neu5Ac": 1 |
| }, |
| "composition": { |
| "Hex": 6, |
| "HexNAc": 5, |
| "Neu5Ac": 1, |
| "dHex": 2 |
| }, |
| "rot_bonds": 47, |
| "hbond_donor": 44, |
| "hbond_acceptor": 72, |
| "entropy": 14.44726515641947, |
| "clusters": { |
| "Cluster 0": 37.69, |
| "Cluster 1": 20.99, |
| "Cluster 2": 18.86, |
| "Cluster 3": 15.03, |
| "Cluster 4": 7.44 |
| }, |
| "coverage_clusters": { |
| "Cluster 0": 14.475, |
| "Cluster 1": 11.275, |
| "Cluster 2": 10.7375, |
| "Cluster 3": 8.75, |
| "Cluster 4": 6.25, |
| "Cluster 5": 5.575, |
| "Cluster 6": 5.3875, |
| "Cluster 7": 4.9875, |
| "Cluster 8": 3.5625, |
| "Cluster 9": 3.45, |
| "Cluster 10": 2.1875, |
| "Cluster 11": 2.1, |
| "Cluster 12": 2.075, |
| "Cluster 13": 2.05, |
| "Cluster 14": 1.625, |
| "Cluster 15": 1.6125, |
| "Cluster 16": 1.5375, |
| "Cluster 17": 1.4625, |
| "Cluster 18": 1.25, |
| "Cluster 19": 1.2, |
| "Cluster 20": 1.15, |
| "Cluster 21": 1.0375, |
| "Cluster 22": 0.85, |
| "Cluster 23": 0.7875, |
| "Cluster 24": 0.725, |
| "Cluster 25": 0.7125, |
| "Cluster 26": 0.7, |
| "Cluster 27": 0.65, |
| "Cluster 28": 0.625, |
| "Cluster 29": 0.4625, |
| "Cluster 30": 0.2875, |
| "Cluster 31": 0.2125, |
| "Cluster 32": 0.15, |
| "Cluster 33": 0.1 |
| }, |
| "silhouette_scores": { |
| "2": 0.4030835986594308, |
| "3": 0.41213797845278194, |
| "4": 0.28184519370791533, |
| "5": 0.2782659947384345, |
| "6": 0.26049209891150327, |
| "7": 0.28602224259339565, |
| "8": 0.2683041607918344 |
| }, |
| "coverage_clusters_per_main": { |
| "0": [ |
| 6, |
| 10, |
| 17, |
| 20, |
| 23, |
| 28 |
| ], |
| "1": [ |
| 2, |
| 3, |
| 5, |
| 11, |
| 18, |
| 24, |
| 32, |
| 33 |
| ], |
| "2": [ |
| 1, |
| 8, |
| 9, |
| 13, |
| 15, |
| 21, |
| 22, |
| 25, |
| 31 |
| ], |
| "3": [ |
| 0, |
| 14, |
| 16, |
| 26, |
| 27, |
| 30 |
| ], |
| "4": [ |
| 4, |
| 7, |
| 12, |
| 19, |
| 29 |
| ] |
| }, |
| "pca_variance": { |
| "explained_variance_ratio": [ |
| 0.19083234311377753, |
| 0.12045665882545188, |
| 0.0580365103382071, |
| 0.051312666846653955, |
| 0.04640398171182067, |
| 0.03446913149110076, |
| 0.03388202685711541, |
| 0.0276125386685815, |
| 0.025727441963863795, |
| 0.02152990811757925 |
| ], |
| "cumulative_variance": [ |
| 0.19083234311377753, |
| 0.3112890019392294, |
| 0.36932551227743654, |
| 0.4206381791240905, |
| 0.4670421608359112, |
| 0.501511292327012, |
| 0.5353933191841274, |
| 0.5630058578527088, |
| 0.5887332998165726, |
| 0.6102632079341519 |
| ], |
| "n_components": 10 |
| }, |
| "length": 4.5, |
| "package": "AMBER", |
| "forcefield": "GLYCAM_06j", |
| "temperature": 300.0, |
| "pressure": 1.0, |
| "salt": "200" |
| }, |
| "alpha": { |
| "ID": "GS00024", |
| "name": "DGalpb1-4DGlcpNAcb1-6[DGalpb1-4DGlcpNAcb1-2]DManpa1-6[DNeup5Aca2-3DGalpb1-4[LFucpa1-3]DGlcpNAcb1-2DManpa1-3]DManpb1-4DGlcpNAcb1-4[LFucpa1-6]DGlcpNAcb1-OH", |
| "glycam": "DGalpb1-4DGlcpNAcb1-6[DGalpb1-4DGlcpNAcb1-2]DManpa1-6[DNeup5Aca2-3DGalpb1-4[LFucpa1-3]DGlcpNAcb1-2DManpa1-3]DManpb1-4DGlcpNAcb1-4[LFucpa1-6]DGlcpNAca1-OH", |
| "iupac": "Neu5Ac(a2-3)Gal(b1-4)[Fuc(a1-3)]GlcNAc(b1-2)Man(a1-3)[Gal(b1-4)GlcNAc(b1-2)[Gal(b1-4)GlcNAc(b1-6)]Man(a1-6)]Man(b1-4)GlcNAc(b1-4)[Fuc(a1-6)]GlcNAc(a1-", |
| "iupac_extended": "α-D-Neup5Ac-(2→3)-β-D-Galp-(1→4)[α-L-Fucp-(1→3)]-β-D-GlcpNAc-(1→2)-α-D-Manp-(1→3)[β-D-Galp-(1→4)-β-D-GlcpNAc-(1→2)[β-D-Galp-(1→4)-β-D-GlcpNAc-(1→6)]-α-D-Manp-(1→6)]-β-D-Manp-(1→4)-β-D-GlcpNAc-(1→4)[α-L-Fucp-(1→6)]-α-D-GlcpNAc-(1→", |
| "glytoucan": "G90342RA", |
| "wurcs": "WURCS=2.0/7,14,13/[a2122h-1a_1-5_2*NCC/3=O][a2122h-1b_1-5_2*NCC/3=O][a1122h-1b_1-5][a1122h-1a_1-5][a1221m-1a_1-5][a2112h-1b_1-5][Aad21122h-2a_2-6_5*NCC/3=O]/1-2-3-4-2-5-6-7-4-2-6-2-6-5/a4-b1_a6-n1_b4-c1_c3-d1_c6-i1_d2-e1_e3-f1_e4-g1_g3-h2_i2-j1_i6-l1_j4-k1_l4-m1" |
| }, |
| "beta": { |
| "ID": "GS00024", |
| "name": "DGalpb1-4DGlcpNAcb1-6[DGalpb1-4DGlcpNAcb1-2]DManpa1-6[DNeup5Aca2-3DGalpb1-4[LFucpa1-3]DGlcpNAcb1-2DManpa1-3]DManpb1-4DGlcpNAcb1-4[LFucpa1-6]DGlcpNAcb1-OH", |
| "glycam": "DGalpb1-4DGlcpNAcb1-6[DGalpb1-4DGlcpNAcb1-2]DManpa1-6[DNeup5Aca2-3DGalpb1-4[LFucpa1-3]DGlcpNAcb1-2DManpa1-3]DManpb1-4DGlcpNAcb1-4[LFucpa1-6]DGlcpNAcb1-OH", |
| "iupac": "Neu5Ac(a2-3)Gal(b1-4)[Fuc(a1-3)]GlcNAc(b1-2)Man(a1-3)[Gal(b1-4)GlcNAc(b1-2)[Gal(b1-4)GlcNAc(b1-6)]Man(a1-6)]Man(b1-4)GlcNAc(b1-4)[Fuc(a1-6)]GlcNAc(b1-", |
| "iupac_extended": "α-D-Neup5Ac-(2→3)-β-D-Galp-(1→4)[α-L-Fucp-(1→3)]-β-D-GlcpNAc-(1→2)-α-D-Manp-(1→3)[β-D-Galp-(1→4)-β-D-GlcpNAc-(1→2)[β-D-Galp-(1→4)-β-D-GlcpNAc-(1→6)]-α-D-Manp-(1→6)]-β-D-Manp-(1→4)-β-D-GlcpNAc-(1→4)[α-L-Fucp-(1→6)]-β-D-GlcpNAc-(1→", |
| "glytoucan": "G11102NL", |
| "wurcs": "WURCS=2.0/6,14,13/[a2122h-1b_1-5_2*NCC/3=O][a1122h-1b_1-5][a1122h-1a_1-5][a1221m-1a_1-5][a2112h-1b_1-5][Aad21122h-2a_2-6_5*NCC/3=O]/1-1-2-3-1-4-5-6-3-1-5-1-5-4/a4-b1_a6-n1_b4-c1_c3-d1_c6-i1_d2-e1_e3-f1_e4-g1_g3-h2_i2-j1_i6-l1_j4-k1_l4-m1" |
| }, |
| "search_meta": { |
| "common_names": [], |
| "description": "", |
| "keywords": [ |
| "Fucosylated N-Glycan", |
| "N-Glycan" |
| ] |
| } |
| } |
