| { |
| "archetype": { |
| "ID": "GS00036", |
| "name": "DNeup5Aca2-6DGalpb1-4DGlcpNAcb1-6[DNeup5Aca2-6DGalpb1-4DGlcpNAcb1-2]DManpa1-6[DNeup5Aca2-6DGalpb1-4DGlcpNAcb1-2DManpa1-3]DManpb1-4DGlcpNAcb1-4DGlcpNAcb1-OH", |
| "glycam": "DNeup5Aca2-6DGalpb1-4DGlcpNAcb1-6[DNeup5Aca2-6DGalpb1-4DGlcpNAcb1-2]DManpa1-6[DNeup5Aca2-6DGalpb1-4DGlcpNAcb1-2DManpa1-3]DManpb1-4DGlcpNAcb1-4DGlcpNAc", |
| "iupac": "Neu5Ac(a2-6)Gal(b1-4)GlcNAc(b1-2)Man(a1-3)[Neu5Ac(a2-6)Gal(b1-4)GlcNAc(b1-2)[Neu5Ac(a2-6)Gal(b1-4)GlcNAc(b1-6)]Man(a1-6)]Man(b1-4)GlcNAc(b1-4)GlcNAc", |
| "iupac_extended": "α-D-Neup5Ac-(2→6)-β-D-Galp-(1→4)-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→6)-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": "G03346FO", |
| "wurcs": "WURCS=2.0/6,14,13/[u2122h_2*NCC/3=O][a2122h-1b_1-5_2*NCC/3=O][a1122h-1b_1-5][a1122h-1a_1-5][a2112h-1b_1-5][Aad21122h-2a_2-6_5*NCC/3=O]/1-2-3-4-2-5-6-4-2-5-6-2-5-6/a4-b1_b4-c1_c3-d1_c6-h1_d2-e1_e4-f1_f6-g2_h2-i1_h6-l1_i4-j1_j6-k2_l4-m1_m6-n2", |
| "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:b-dgal-HEX-1:5\n10b:a-dgro-dgal-NON-2:6|1:a|2:keto|3:d\n11s:n-acetyl\n12b:a-dman-HEX-1:5\n13b:b-dglc-HEX-1:5\n14s:n-acetyl\n15b:b-dgal-HEX-1:5\n16b:a-dgro-dgal-NON-2:6|1:a|2:keto|3:d\n17s:n-acetyl\n18b:b-dglc-HEX-1:5\n19s:n-acetyl\n20b:b-dgal-HEX-1:5\n21b:a-dgro-dgal-NON-2:6|1:a|2:keto|3:d\n22s: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(4+1)9d\n9:9o(6+2)10d\n10:10d(5+1)11n\n11:5o(6+1)12d\n12:12o(2+1)13d\n13:13d(2+1)14n\n14:13o(4+1)15d\n15:15o(6+2)16d\n16:16d(5+1)17n\n17:12o(6+1)18d\n18:18d(2+1)19n\n19:18o(4+1)20d\n20:20o(6+2)21d\n21:21d(5+1)22n\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@]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]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@]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]3O)[C@H](O)[C@H]2NC(C)=O)[C@H]1CO", |
| "oxford": "A3G3S3", |
| "mass": 2879.01, |
| "motifs": [ |
| { |
| "motif": "G00030MO", |
| "motif_label": "N-Glycan complex" |
| }, |
| { |
| "motif": "G00055MO", |
| "motif_label": "Type 2 LN" |
| }, |
| { |
| "motif": "G00055MO", |
| "motif_label": "N-acetyllactosamine" |
| } |
| ], |
| "termini": [ |
| "Neu5Ac(a2-6)" |
| ], |
| "components": { |
| "GlcNAc": 5, |
| "Neu5Ac": 3, |
| "Gal": 3, |
| "Man": 3 |
| }, |
| "composition": { |
| "Hex": 6, |
| "HexNAc": 5, |
| "Neu5Ac": 3 |
| }, |
| "rot_bonds": 57, |
| "hbond_donor": 50, |
| "hbond_acceptor": 80, |
| "entropy": 14.891173844920969, |
| "clusters": { |
| "Cluster 0": 32.55, |
| "Cluster 1": 22.85, |
| "Cluster 2": 17.84, |
| "Cluster 3": 14.32, |
| "Cluster 4": 12.44 |
| }, |
| "coverage_clusters": { |
| "Cluster 0": 9.6875, |
| "Cluster 1": 8.75, |
| "Cluster 2": 5.9875, |
| "Cluster 3": 4.7375, |
| "Cluster 4": 4.5, |
| "Cluster 5": 4.3, |
| "Cluster 6": 4.175, |
| "Cluster 7": 4.025, |
| "Cluster 8": 3.9875, |
| "Cluster 9": 3.975, |
| "Cluster 10": 3.5625, |
| "Cluster 11": 3.375, |
| "Cluster 12": 3.075, |
| "Cluster 13": 2.75, |
| "Cluster 14": 2.7, |
| "Cluster 15": 2.6875, |
| "Cluster 16": 2.4375, |
| "Cluster 17": 2.3625, |
| "Cluster 18": 2.2625, |
| "Cluster 19": 2.2, |
| "Cluster 20": 2.075, |
| "Cluster 21": 1.725, |
| "Cluster 22": 1.7, |
| "Cluster 23": 1.525, |
| "Cluster 24": 1.475, |
| "Cluster 25": 1.3, |
| "Cluster 26": 1.2625, |
| "Cluster 27": 1.2375, |
| "Cluster 28": 1.15, |
| "Cluster 29": 1.0, |
| "Cluster 30": 0.9, |
| "Cluster 31": 0.8, |
| "Cluster 32": 0.6375, |
| "Cluster 33": 0.4875, |
| "Cluster 34": 0.45, |
| "Cluster 35": 0.3875, |
| "Cluster 36": 0.35 |
| }, |
| "silhouette_scores": { |
| "2": 0.3163522900005213, |
| "3": 0.2959171947048279, |
| "4": 0.3259104626553648, |
| "5": 0.3330511958331909, |
| "6": 0.31932918747642564, |
| "7": 0.27059514629307285, |
| "8": 0.2679068640652249 |
| }, |
| "coverage_clusters_per_main": { |
| "0": [ |
| 3, |
| 12, |
| 13, |
| 26, |
| 30, |
| 33 |
| ], |
| "1": [ |
| 0, |
| 6, |
| 20, |
| 28, |
| 29 |
| ], |
| "2": [ |
| 5, |
| 19, |
| 21, |
| 31 |
| ], |
| "3": [ |
| 2, |
| 7, |
| 8, |
| 9, |
| 11, |
| 16, |
| 18, |
| 22, |
| 24, |
| 27, |
| 35, |
| 36 |
| ], |
| "4": [ |
| 1, |
| 4, |
| 10, |
| 14, |
| 15, |
| 17, |
| 23, |
| 25, |
| 32, |
| 34 |
| ] |
| }, |
| "pca_variance": { |
| "explained_variance_ratio": [ |
| 0.14356138791052467, |
| 0.10723557522206768, |
| 0.0957977959252806, |
| 0.05577268553855181, |
| 0.052339651203856766, |
| 0.0421663364276969, |
| 0.031195659341127908, |
| 0.029344701125891538, |
| 0.027440608391476492, |
| 0.019148083086721033 |
| ], |
| "cumulative_variance": [ |
| 0.14356138791052467, |
| 0.25079696313259237, |
| 0.34659475905787296, |
| 0.40236744459642476, |
| 0.4547070958002815, |
| 0.4968734322279784, |
| 0.5280690915691063, |
| 0.5574137926949978, |
| 0.5848544010864742, |
| 0.6040024841731952 |
| ], |
| "n_components": 10 |
| }, |
| "length": 4.0, |
| "package": "AMBER", |
| "forcefield": "GLYCAM_06j", |
| "temperature": 300.0, |
| "pressure": 1.0, |
| "salt": "200" |
| }, |
| "alpha": { |
| "ID": "GS00036", |
| "name": "DNeup5Aca2-6DGalpb1-4DGlcpNAcb1-6[DNeup5Aca2-6DGalpb1-4DGlcpNAcb1-2]DManpa1-6[DNeup5Aca2-6DGalpb1-4DGlcpNAcb1-2DManpa1-3]DManpb1-4DGlcpNAcb1-4DGlcpNAcb1-OH", |
| "glycam": "DNeup5Aca2-6DGalpb1-4DGlcpNAcb1-6[DNeup5Aca2-6DGalpb1-4DGlcpNAcb1-2]DManpa1-6[DNeup5Aca2-6DGalpb1-4DGlcpNAcb1-2DManpa1-3]DManpb1-4DGlcpNAcb1-4DGlcpNAca1-OH", |
| "iupac": "Neu5Ac(a2-6)Gal(b1-4)GlcNAc(b1-2)Man(a1-3)[Neu5Ac(a2-6)Gal(b1-4)GlcNAc(b1-2)[Neu5Ac(a2-6)Gal(b1-4)GlcNAc(b1-6)]Man(a1-6)]Man(b1-4)GlcNAc(b1-4)GlcNAc(a1-", |
| "iupac_extended": "α-D-Neup5Ac-(2→6)-β-D-Galp-(1→4)-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→6)-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": "G55453II", |
| "wurcs": "WURCS=2.0/6,14,13/[a2122h-1a_1-5_2*NCC/3=O][a2122h-1b_1-5_2*NCC/3=O][a1122h-1b_1-5][a1122h-1a_1-5][a2112h-1b_1-5][Aad21122h-2a_2-6_5*NCC/3=O]/1-2-3-4-2-5-6-4-2-5-6-2-5-6/a4-b1_b4-c1_c3-d1_c6-h1_d2-e1_e4-f1_f6-g2_h2-i1_h6-l1_i4-j1_j6-k2_l4-m1_m6-n2" |
| }, |
| "beta": { |
| "ID": "GS00036", |
| "name": "DNeup5Aca2-6DGalpb1-4DGlcpNAcb1-6[DNeup5Aca2-6DGalpb1-4DGlcpNAcb1-2]DManpa1-6[DNeup5Aca2-6DGalpb1-4DGlcpNAcb1-2DManpa1-3]DManpb1-4DGlcpNAcb1-4DGlcpNAcb1-OH", |
| "glycam": "DNeup5Aca2-6DGalpb1-4DGlcpNAcb1-6[DNeup5Aca2-6DGalpb1-4DGlcpNAcb1-2]DManpa1-6[DNeup5Aca2-6DGalpb1-4DGlcpNAcb1-2DManpa1-3]DManpb1-4DGlcpNAcb1-4DGlcpNAcb1-OH", |
| "iupac": "Neu5Ac(a2-6)Gal(b1-4)GlcNAc(b1-2)Man(a1-3)[Neu5Ac(a2-6)Gal(b1-4)GlcNAc(b1-2)[Neu5Ac(a2-6)Gal(b1-4)GlcNAc(b1-6)]Man(a1-6)]Man(b1-4)GlcNAc(b1-4)GlcNAc(b1-", |
| "iupac_extended": "α-D-Neup5Ac-(2→6)-β-D-Galp-(1→4)-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→6)-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": "G25505UF", |
| "wurcs": "WURCS=2.0/5,14,13/[a2122h-1b_1-5_2*NCC/3=O][a1122h-1b_1-5][a1122h-1a_1-5][a2112h-1b_1-5][Aad21122h-2a_2-6_5*NCC/3=O]/1-1-2-3-1-4-5-3-1-4-5-1-4-5/a4-b1_b4-c1_c3-d1_c6-h1_d2-e1_e4-f1_f6-g2_h2-i1_h6-l1_i4-j1_j6-k2_l4-m1_m6-n2" |
| }, |
| "search_meta": { |
| "common_names": [ |
| "A3G3S3" |
| ], |
| "description": "", |
| "keywords": [ |
| "N-Glycan" |
| ] |
| } |
| } |
