| { |
| "archetype": { |
| "ID": "GS00029", |
| "name": "DGlcpNAcb1-6[DGlcpNAcb1-2]DManpa1-6[DGlcpNAcb1-2DManpa1-3]DManpb1-4DGlcpNAcb1-4DGlcpNAcb1-OH", |
| "glycam": "DGlcpNAcb1-6[DGlcpNAcb1-2]DManpa1-6[DGlcpNAcb1-2DManpa1-3]DManpb1-4DGlcpNAcb1-4DGlcpNAc", |
| "iupac": "GlcNAc(b1-2)Man(a1-3)[GlcNAc(b1-2)[GlcNAc(b1-6)]Man(a1-6)]Man(b1-4)GlcNAc(b1-4)GlcNAc", |
| "iupac_extended": "β-D-GlcpNAc-(1→2)-α-D-Manp-(1→3)[β-D-GlcpNAc-(1→2)[β-D-GlcpNAc-(1→6)]-α-D-Manp-(1→6)]-β-D-Manp-(1→4)-β-D-GlcpNAc-(1→4)-D-GlcNAc", |
| "glytoucan": "G81253FL", |
| "wurcs": "WURCS=2.0/4,8,7/[u2122h_2*NCC/3=O][a2122h-1b_1-5_2*NCC/3=O][a1122h-1b_1-5][a1122h-1a_1-5]/1-2-3-4-2-4-2-2/a4-b1_b4-c1_c3-d1_c6-f1_d2-e1_f2-g1_f6-h1", |
| "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-dman-HEX-1:5\n10b:b-dglc-HEX-1:5\n11s:n-acetyl\n12b:b-dglc-HEX-1:5\n13s: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\n8:5o(6+1)9d\n9:9o(2+1)10d\n10:10d(2+1)11n\n11:9o(6+1)12d\n12:12d(2+1)13n\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](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](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](O)[C@H]5NC(C)=O)[C@@H]3O)[C@H](O)[C@H]2NC(C)=O)[C@H]1CO", |
| "oxford": "A3", |
| "mass": 1519.57, |
| "motifs": [ |
| { |
| "motif": "G00030MO", |
| "motif_label": "N-Glycan complex" |
| } |
| ], |
| "termini": [ |
| "GlcNAc(b1-2)", |
| "GlcNAc(b1-6)" |
| ], |
| "components": { |
| "GlcNAc": 5, |
| "Man": 3 |
| }, |
| "composition": { |
| "Hex": 3, |
| "HexNAc": 5 |
| }, |
| "rot_bonds": 27, |
| "hbond_donor": 26, |
| "hbond_acceptor": 41, |
| "entropy": 12.956709251640167, |
| "clusters": { |
| "Cluster 0": 31.96, |
| "Cluster 1": 25.85, |
| "Cluster 2": 19.13, |
| "Cluster 3": 17.1, |
| "Cluster 4": 5.96 |
| }, |
| "coverage_clusters": { |
| "Cluster 0": 17.495, |
| "Cluster 1": 14.6975, |
| "Cluster 2": 13.215, |
| "Cluster 3": 12.085, |
| "Cluster 4": 11.14, |
| "Cluster 5": 4.71, |
| "Cluster 6": 4.2475, |
| "Cluster 7": 3.8, |
| "Cluster 8": 3.295, |
| "Cluster 9": 3.19, |
| "Cluster 10": 3.1775, |
| "Cluster 11": 1.4525, |
| "Cluster 12": 1.425, |
| "Cluster 13": 1.3175, |
| "Cluster 14": 1.2925, |
| "Cluster 15": 1.0875, |
| "Cluster 16": 1.0825, |
| "Cluster 17": 0.48, |
| "Cluster 18": 0.2575, |
| "Cluster 19": 0.2125, |
| "Cluster 20": 0.195, |
| "Cluster 21": 0.05, |
| "Cluster 22": 0.05, |
| "Cluster 23": 0.025, |
| "Cluster 24": 0.02 |
| }, |
| "silhouette_scores": { |
| "2": 0.3649853363008445, |
| "3": 0.31503741013946135, |
| "4": 0.2986143685422183, |
| "5": 0.22865190856506723, |
| "6": 0.20085141758885466, |
| "7": 0.2708115931761619, |
| "8": 0.2584804399595273 |
| }, |
| "coverage_clusters_per_main": { |
| "0": [ |
| 1, |
| 2, |
| 4, |
| 16, |
| 21 |
| ], |
| "1": [ |
| 5, |
| 6, |
| 7, |
| 12, |
| 15, |
| 22 |
| ], |
| "2": [ |
| 0, |
| 9, |
| 11, |
| 17, |
| 18, |
| 19, |
| 20, |
| 23, |
| 24 |
| ], |
| "3": [], |
| "4": [ |
| 3, |
| 8, |
| 10, |
| 13, |
| 14 |
| ] |
| }, |
| "pca_variance": { |
| "explained_variance_ratio": [ |
| 0.1564655475403692, |
| 0.09905686946408852, |
| 0.07015681797507145, |
| 0.05728500654649044, |
| 0.05288948601455667, |
| 0.04359263390539449, |
| 0.028854905266303896, |
| 0.026946262908326083, |
| 0.025285185781855478, |
| 0.021781794198125457 |
| ], |
| "cumulative_variance": [ |
| 0.1564655475403692, |
| 0.2555224170044577, |
| 0.32567923497952916, |
| 0.3829642415260196, |
| 0.4358537275405763, |
| 0.47944636144597075, |
| 0.5083012667122746, |
| 0.5352475296206007, |
| 0.5605327154024562, |
| 0.5823145096005816 |
| ], |
| "n_components": 10 |
| }, |
| "length": 4.5, |
| "package": "AMBER", |
| "forcefield": "GLYCAM_06j", |
| "temperature": 300.0, |
| "pressure": 1.0, |
| "salt": "200" |
| }, |
| "alpha": { |
| "ID": "GS00029", |
| "name": "DGlcpNAcb1-6[DGlcpNAcb1-2]DManpa1-6[DGlcpNAcb1-2DManpa1-3]DManpb1-4DGlcpNAcb1-4DGlcpNAcb1-OH", |
| "glycam": "DGlcpNAcb1-6[DGlcpNAcb1-2]DManpa1-6[DGlcpNAcb1-2DManpa1-3]DManpb1-4DGlcpNAcb1-4DGlcpNAca1-OH", |
| "iupac": "GlcNAc(b1-2)Man(a1-3)[GlcNAc(b1-2)[GlcNAc(b1-6)]Man(a1-6)]Man(b1-4)GlcNAc(b1-4)GlcNAc(a1-", |
| "iupac_extended": "β-D-GlcpNAc-(1→2)-α-D-Manp-(1→3)[β-D-GlcpNAc-(1→2)[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": "G23849BG", |
| "wurcs": "WURCS=2.0/4,8,7/[a2122h-1a_1-5_2*NCC/3=O][a2122h-1b_1-5_2*NCC/3=O][a1122h-1b_1-5][a1122h-1a_1-5]/1-2-3-4-2-4-2-2/a4-b1_b4-c1_c3-d1_c6-f1_d2-e1_f2-g1_f6-h1" |
| }, |
| "beta": { |
| "ID": "GS00029", |
| "name": "DGlcpNAcb1-6[DGlcpNAcb1-2]DManpa1-6[DGlcpNAcb1-2DManpa1-3]DManpb1-4DGlcpNAcb1-4DGlcpNAcb1-OH", |
| "glycam": "DGlcpNAcb1-6[DGlcpNAcb1-2]DManpa1-6[DGlcpNAcb1-2DManpa1-3]DManpb1-4DGlcpNAcb1-4DGlcpNAcb1-OH", |
| "iupac": "GlcNAc(b1-2)Man(a1-3)[GlcNAc(b1-2)[GlcNAc(b1-6)]Man(a1-6)]Man(b1-4)GlcNAc(b1-4)GlcNAc(b1-", |
| "iupac_extended": "β-D-GlcpNAc-(1→2)-α-D-Manp-(1→3)[β-D-GlcpNAc-(1→2)[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": "G10219AA", |
| "wurcs": "WURCS=2.0/3,8,7/[a2122h-1b_1-5_2*NCC/3=O][a1122h-1b_1-5][a1122h-1a_1-5]/1-1-2-3-1-3-1-1/a4-b1_b4-c1_c3-d1_c6-f1_d2-e1_f2-g1_f6-h1" |
| }, |
| "search_meta": { |
| "common_names": [ |
| "A3" |
| ], |
| "description": "", |
| "keywords": [ |
| "N-Glycan" |
| ] |
| } |
| } |
