| { |
| "archetype": { |
| "ID": "GS00032", |
| "name": "DNeup5Aca2-3DGalpb1-4DGlcpNAcb1-6[DNeup5Aca2-6DGalpb1-4DGlcpNAcb1-2]DManpa1-6[DNeup5Aca2-3DGalpb1-4[LFucpa1-3]DGlcpNAcb1-2DManpa1-3]DManpb1-4DGlcpNAcb1-4DGlcpNAcb1-OH", |
| "glycam": "DNeup5Aca2-3DGalpb1-4DGlcpNAcb1-6[DNeup5Aca2-6DGalpb1-4DGlcpNAcb1-2]DManpa1-6[DNeup5Aca2-3DGalpb1-4[LFucpa1-3]DGlcpNAcb1-2DManpa1-3]DManpb1-4DGlcpNAcb1-4DGlcpNAc", |
| "iupac": "Neu5Ac(a2-3)Gal(b1-4)[Fuc(a1-3)]GlcNAc(b1-2)Man(a1-3)[Neu5Ac(a2-6)Gal(b1-4)GlcNAc(b1-2)[Neu5Ac(a2-3)Gal(b1-4)GlcNAc(b1-6)]Man(a1-6)]Man(b1-4)GlcNAc(b1-4)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)[α-D-Neup5Ac-(2→6)-β-D-Galp-(1→4)-β-D-GlcpNAc-(1→2)[α-D-Neup5Ac-(2→3)-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)-D-GlcNAc", |
| "glytoucan": "G46171QF", |
| "wurcs": "WURCS=2.0/7,15,14/[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]/1-2-3-4-2-5-6-7-4-2-6-7-2-6-7/a4-b1_b4-c1_c3-d1_c6-i1_d2-e1_e3-f1_e4-g1_g3-h2_i2-j1_i6-m1_j4-k1_k6-l2_m4-n1_n3-o2", |
| "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:a-dgro-dgal-NON-2:6|1:a|2:keto|3:d\n18s:n-acetyl\n19b:b-dglc-HEX-1:5\n20s:n-acetyl\n21b:b-dgal-HEX-1:5\n22b:a-dgro-dgal-NON-2:6|1:a|2:keto|3:d\n23s:n-acetyl\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\n16:16o(6+2)17d\n17:17d(5+1)18n\n18:13o(6+1)19d\n19:19d(2+1)20n\n20:19o(4+1)21d\n21:21o(3+2)22d\n22:22d(5+1)23n\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@]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]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@]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](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", |
| "oxford": null, |
| "mass": 3025.07, |
| "motifs": [], |
| "termini": [ |
| "Fuc(a1-3)", |
| "Neu5Ac(a2-6)", |
| "Neu5Ac(a2-3)" |
| ], |
| "components": { |
| "GlcNAc": 5, |
| "Neu5Ac": 3, |
| "Gal": 3, |
| "Man": 3, |
| "Fuc": 1 |
| }, |
| "composition": { |
| "Hex": 6, |
| "HexNAc": 5, |
| "Neu5Ac": 3, |
| "dHex": 1 |
| }, |
| "rot_bonds": 1, |
| "hbond_donor": 5, |
| "hbond_acceptor": 6, |
| "entropy": 14.972448844362358, |
| "clusters": { |
| "Cluster 0": 34.3, |
| "Cluster 1": 19.34, |
| "Cluster 2": 18.99, |
| "Cluster 3": 14.82, |
| "Cluster 4": 12.55 |
| }, |
| "coverage_clusters": { |
| "Cluster 0": 11.6, |
| "Cluster 1": 8.9375, |
| "Cluster 2": 7.9125, |
| "Cluster 3": 6.7, |
| "Cluster 4": 6.3125, |
| "Cluster 5": 5.4, |
| "Cluster 6": 5.1125, |
| "Cluster 7": 4.8375, |
| "Cluster 8": 4.5625, |
| "Cluster 9": 4.4, |
| "Cluster 10": 4.125, |
| "Cluster 11": 2.9, |
| "Cluster 12": 2.225, |
| "Cluster 13": 2.1375, |
| "Cluster 14": 2.0625, |
| "Cluster 15": 1.85, |
| "Cluster 16": 1.475, |
| "Cluster 17": 1.425, |
| "Cluster 18": 1.3875, |
| "Cluster 19": 1.275, |
| "Cluster 20": 1.275, |
| "Cluster 21": 1.275, |
| "Cluster 22": 1.275, |
| "Cluster 23": 1.15, |
| "Cluster 24": 1.075, |
| "Cluster 25": 1.0625, |
| "Cluster 26": 1.025, |
| "Cluster 27": 0.8125, |
| "Cluster 28": 0.775, |
| "Cluster 29": 0.6875, |
| "Cluster 30": 0.625, |
| "Cluster 31": 0.575, |
| "Cluster 32": 0.4375, |
| "Cluster 33": 0.4125, |
| "Cluster 34": 0.35, |
| "Cluster 35": 0.3375, |
| "Cluster 36": 0.1125, |
| "Cluster 37": 0.1 |
| }, |
| "silhouette_scores": { |
| "2": 0.2704018159464119, |
| "3": 0.35007843363351987, |
| "4": 0.3472369031212646, |
| "5": 0.34939691593061367, |
| "6": 0.33596296376091456, |
| "7": 0.30396514757411114, |
| "8": 0.3123355096651858 |
| }, |
| "coverage_clusters_per_main": { |
| "0": [ |
| 3, |
| 8, |
| 17, |
| 24, |
| 33, |
| 35 |
| ], |
| "1": [ |
| 6, |
| 10, |
| 13, |
| 18, |
| 22, |
| 26, |
| 28, |
| 31 |
| ], |
| "2": [ |
| 0, |
| 4, |
| 12, |
| 16, |
| 27, |
| 29, |
| 36 |
| ], |
| "3": [ |
| 2, |
| 7, |
| 15, |
| 20, |
| 30, |
| 34, |
| 37 |
| ], |
| "4": [ |
| 1, |
| 5, |
| 9, |
| 11, |
| 14, |
| 19, |
| 21, |
| 23, |
| 25, |
| 32 |
| ] |
| }, |
| "pca_variance": { |
| "explained_variance_ratio": [ |
| 0.14255199222485426, |
| 0.12446242912044336, |
| 0.08621526232714108, |
| 0.061020723760575414, |
| 0.04726177261679942, |
| 0.044106412381584116, |
| 0.03414166349551028, |
| 0.02697656940929443, |
| 0.025137385167505077, |
| 0.020592588854535257 |
| ], |
| "cumulative_variance": [ |
| 0.14255199222485426, |
| 0.2670144213452976, |
| 0.3532296836724387, |
| 0.4142504074330141, |
| 0.46151218004981354, |
| 0.5056185924313976, |
| 0.5397602559269079, |
| 0.5667368253362023, |
| 0.5918742105037074, |
| 0.6124667993582427 |
| ], |
| "n_components": 10 |
| }, |
| "length": 4.0, |
| "package": "AMBER", |
| "forcefield": "GLYCAM_06j", |
| "temperature": 300.0, |
| "pressure": 1.0, |
| "salt": "200" |
| }, |
| "alpha": { |
| "ID": "GS00032", |
| "name": "DNeup5Aca2-3DGalpb1-4DGlcpNAcb1-6[DNeup5Aca2-6DGalpb1-4DGlcpNAcb1-2]DManpa1-6[DNeup5Aca2-3DGalpb1-4[LFucpa1-3]DGlcpNAcb1-2DManpa1-3]DManpb1-4DGlcpNAcb1-4DGlcpNAcb1-OH", |
| "glycam": "DNeup5Aca2-3DGalpb1-4DGlcpNAcb1-6[DNeup5Aca2-6DGalpb1-4DGlcpNAcb1-2]DManpa1-6[DNeup5Aca2-3DGalpb1-4[LFucpa1-3]DGlcpNAcb1-2DManpa1-3]DManpb1-4DGlcpNAcb1-4DGlcpNAca1-OH", |
| "iupac": "Neu5Ac(a2-3)Gal(b1-4)[Fuc(a1-3)]GlcNAc(b1-2)Man(a1-3)[Neu5Ac(a2-6)Gal(b1-4)GlcNAc(b1-2)[Neu5Ac(a2-3)Gal(b1-4)GlcNAc(b1-6)]Man(a1-6)]Man(b1-4)GlcNAc(b1-4)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)[α-D-Neup5Ac-(2→6)-β-D-Galp-(1→4)-β-D-GlcpNAc-(1→2)[α-D-Neup5Ac-(2→3)-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-D-GlcpNAc-(1→", |
| "glytoucan": "G82941MZ", |
| "wurcs": "WURCS=2.0/7,15,14/[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]/1-2-3-4-2-5-6-7-4-2-6-7-2-6-7/a4-b1_b4-c1_c3-d1_c6-i1_d2-e1_e3-f1_e4-g1_g3-h2_i2-j1_i6-m1_j4-k1_k6-l2_m4-n1_n3-o2" |
| }, |
| "beta": { |
| "ID": "GS00032", |
| "name": "DNeup5Aca2-3DGalpb1-4DGlcpNAcb1-6[DNeup5Aca2-6DGalpb1-4DGlcpNAcb1-2]DManpa1-6[DNeup5Aca2-3DGalpb1-4[LFucpa1-3]DGlcpNAcb1-2DManpa1-3]DManpb1-4DGlcpNAcb1-4DGlcpNAcb1-OH", |
| "glycam": "DNeup5Aca2-3DGalpb1-4DGlcpNAcb1-6[DNeup5Aca2-6DGalpb1-4DGlcpNAcb1-2]DManpa1-6[DNeup5Aca2-3DGalpb1-4[LFucpa1-3]DGlcpNAcb1-2DManpa1-3]DManpb1-4DGlcpNAcb1-4DGlcpNAcb1-OH", |
| "iupac": "Neu5Ac(a2-3)Gal(b1-4)[Fuc(a1-3)]GlcNAc(b1-2)Man(a1-3)[Neu5Ac(a2-6)Gal(b1-4)GlcNAc(b1-2)[Neu5Ac(a2-3)Gal(b1-4)GlcNAc(b1-6)]Man(a1-6)]Man(b1-4)GlcNAc(b1-4)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)[α-D-Neup5Ac-(2→6)-β-D-Galp-(1→4)-β-D-GlcpNAc-(1→2)[α-D-Neup5Ac-(2→3)-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)-β-D-GlcpNAc-(1→", |
| "glytoucan": "G99801VV", |
| "wurcs": "WURCS=2.0/6,15,14/[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]/1-1-2-3-1-4-5-6-3-1-5-6-1-5-6/a4-b1_b4-c1_c3-d1_c6-i1_d2-e1_e3-f1_e4-g1_g3-h2_i2-j1_i6-m1_j4-k1_k6-l2_m4-n1_n3-o2" |
| }, |
| "search_meta": { |
| "common_names": [], |
| "description": "", |
| "keywords": [ |
| "N-Glycan" |
| ] |
| } |
| } |
