| { |
| "archetype": { |
| "ID": "GS00178", |
| "name": "DManpa1-3[DManpa1-6]DManpa1-6[DManpa1-3]DManpb1-4DGlcpNAcb1-4DGlcpNAca1-OH", |
| "glycam": "DManpa1-3[DManpa1-6]DManpa1-6[DManpa1-3]DManpb1-4DGlcpNAcb1-4DGlcpNAc", |
| "iupac": "Man(a1-3)[Man(a1-6)]Man(a1-6)[Man(a1-3)]Man(b1-4)GlcNAc(b1-4)GlcNAc", |
| "iupac_extended": "α-D-Manp-(1→3)[α-D-Manp-(1→3)[α-D-Manp-(1→6)]-α-D-Manp-(1→6)]-β-D-Manp-(1→4)-β-D-GlcpNAc-(1→4)-D-GlcNAc", |
| "glytoucan": "G00028MO", |
| "wurcs": "WURCS=2.0/4,7,6/[u2122h_2*NCC/3=O][a2122h-1b_1-5_2*NCC/3=O][a1122h-1b_1-5][a1122h-1a_1-5]/1-2-3-4-4-4-4/a4-b1_b4-c1_c3-d1_c6-e1_e3-f1_e6-g1", |
| "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:a-dman-HEX-1:5\n8b:a-dman-HEX-1:5\n9b:a-dman-HEX-1:5\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\n6:5o(6+1)7d\n7:7o(3+1)8d\n8:7o(6+1)9d\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]5O)[C@@H](O)[C@H](O[C@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]5O)[C@@H]4O)[C@@H](O)[C@H](O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O)[C@@H]3O)[C@H](O)[C@H]2NC(C)=O)[C@H]1CO", |
| "oxford": null, |
| "mass": 1234.43, |
| "motifs": [ |
| { |
| "motif": "G00028MO", |
| "motif_label": "N-Glycan high mannose" |
| } |
| ], |
| "termini": [ |
| "Man(a1-3)", |
| "Man(a1-6)" |
| ], |
| "components": { |
| "Man": 5, |
| "GlcNAc": 2 |
| }, |
| "composition": { |
| "Hex": 5, |
| "HexNAc": 2 |
| }, |
| "rot_bonds": 21, |
| "hbond_donor": 23, |
| "hbond_acceptor": 36, |
| "entropy": 12.022789125027671, |
| "clusters": { |
| "Cluster 0": 39.62, |
| "Cluster 1": 25.16, |
| "Cluster 2": 15.31, |
| "Cluster 3": 10.08, |
| "Cluster 4": 9.84 |
| }, |
| "coverage_clusters": { |
| "Cluster 0": 17.0558, |
| "Cluster 1": 15.491, |
| "Cluster 2": 12.5087, |
| "Cluster 3": 10.5089, |
| "Cluster 4": 9.899, |
| "Cluster 5": 5.9819, |
| "Cluster 6": 4.6195, |
| "Cluster 7": 3.9771, |
| "Cluster 8": 3.1472, |
| "Cluster 9": 2.9897, |
| "Cluster 10": 2.8747, |
| "Cluster 11": 2.0848, |
| "Cluster 12": 1.8873, |
| "Cluster 13": 1.7173, |
| "Cluster 14": 1.3274, |
| "Cluster 15": 1.1099, |
| "Cluster 16": 1.1074, |
| "Cluster 17": 0.9249, |
| "Cluster 18": 0.49, |
| "Cluster 19": 0.2475, |
| "Cluster 20": 0.05 |
| }, |
| "silhouette_scores": { |
| "2": 0.44705424629230356, |
| "3": 0.4039419035919845, |
| "4": 0.39234310820785334, |
| "5": 0.4084344212702444, |
| "6": 0.39602822961688594, |
| "7": 0.3676029264654548, |
| "8": 0.3751401424456837 |
| }, |
| "coverage_clusters_per_main": { |
| "0": [ |
| 4, |
| 15, |
| 16 |
| ], |
| "1": [ |
| 0, |
| 8, |
| 11, |
| 13, |
| 14, |
| 17, |
| 20 |
| ], |
| "2": [ |
| 1, |
| 5, |
| 7, |
| 18, |
| 19 |
| ], |
| "3": [ |
| 3, |
| 9, |
| 12 |
| ], |
| "4": [ |
| 2, |
| 6, |
| 10 |
| ] |
| }, |
| "pca_variance": { |
| "explained_variance_ratio": [ |
| 0.20610458931887654, |
| 0.08486352130312784, |
| 0.07207709276859148, |
| 0.05403961562880095, |
| 0.05162331698315014, |
| 0.037556479003294924, |
| 0.031086024885780727, |
| 0.029330442671743246, |
| 0.024266016616106216, |
| 0.020758925304597456 |
| ], |
| "cumulative_variance": [ |
| 0.20610458931887654, |
| 0.2909681106220044, |
| 0.36304520339059587, |
| 0.4170848190193968, |
| 0.46870813600254696, |
| 0.5062646150058419, |
| 0.5373506398916226, |
| 0.5666810825633658, |
| 0.590947099179472, |
| 0.6117060244840694 |
| ], |
| "n_components": 10 |
| }, |
| "length": 2.0, |
| "package": "GROMACS", |
| "forcefield": "GLYCAM_06j", |
| "temperature": 300.0, |
| "pressure": 1.0, |
| "salt": "150" |
| }, |
| "alpha": { |
| "ID": "GS00178", |
| "name": "DManpa1-3[DManpa1-6]DManpa1-6[DManpa1-3]DManpb1-4DGlcpNAcb1-4DGlcpNAca1-OH", |
| "glycam": "DManpa1-3[DManpa1-6]DManpa1-6[DManpa1-3]DManpb1-4DGlcpNAcb1-4DGlcpNAca1-OH", |
| "iupac": "Man(a1-3)[Man(a1-6)]Man(a1-6)[Man(a1-3)]Man(b1-4)GlcNAc(b1-4)GlcNAc(a1-", |
| "iupac_extended": "α-D-Manp-(1→3)[α-D-Manp-(1→3)[α-D-Manp-(1→6)]-α-D-Manp-(1→6)]-β-D-Manp-(1→4)-β-D-GlcpNAc-(1→4)-α-D-GlcpNAc-(1→", |
| "glytoucan": "G58214IQ", |
| "wurcs": "WURCS=2.0/4,7,6/[a2122h-1a_1-5_2*NCC/3=O][a2122h-1b_1-5_2*NCC/3=O][a1122h-1b_1-5][a1122h-1a_1-5]/1-2-3-4-4-4-4/a4-b1_b4-c1_c3-d1_c6-e1_e3-f1_e6-g1" |
| }, |
| "beta": { |
| "ID": "GS00178", |
| "name": "DManpa1-3[DManpa1-6]DManpa1-6[DManpa1-3]DManpb1-4DGlcpNAcb1-4DGlcpNAca1-OH", |
| "glycam": "DManpa1-3[DManpa1-6]DManpa1-6[DManpa1-3]DManpb1-4DGlcpNAcb1-4DGlcpNAcb1-OH", |
| "iupac": "Man(a1-3)[Man(a1-6)]Man(a1-6)[Man(a1-3)]Man(b1-4)GlcNAc(b1-4)GlcNAc(b1-", |
| "iupac_extended": "α-D-Manp-(1→3)[α-D-Manp-(1→3)[α-D-Manp-(1→6)]-α-D-Manp-(1→6)]-β-D-Manp-(1→4)-β-D-GlcpNAc-(1→4)-β-D-GlcpNAc-(1→", |
| "glytoucan": "G55220VL", |
| "wurcs": "WURCS=2.0/3,7,6/[a2122h-1b_1-5_2*NCC/3=O][a1122h-1b_1-5][a1122h-1a_1-5]/1-1-2-3-3-3-3/a4-b1_b4-c1_c3-d1_c6-e1_e3-f1_e6-g1" |
| }, |
| "search_meta": { |
| "common_names": [], |
| "description": "", |
| "keywords": [ |
| "N-Glycan", |
| "Oligomannose" |
| ] |
| } |
| } |
