| { |
| "archetype": { |
| "ID": "GS00030", |
| "name": "DGlcpNAcb1-6[DGlcpNAcb1-2]DManpa1-6[DGlcpNAcb1-4[DGlcpNAcb1-2]DManpa1-3]DManpb1-4DGlcpNAcb1-4DGlcpNAcb1-OH", |
| "glycam": "DGlcpNAcb1-6[DGlcpNAcb1-2]DManpa1-6[DGlcpNAcb1-4[DGlcpNAcb1-2]DManpa1-3]DManpb1-4DGlcpNAcb1-4DGlcpNAc", |
| "iupac": "GlcNAc(b1-2)[GlcNAc(b1-4)]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)[β-D-GlcpNAc-(1→4)]-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": "G90950UC", |
| "wurcs": "WURCS=2.0/4,9,8/[u2122h_2*NCC/3=O][a2122h-1b_1-5_2*NCC/3=O][a1122h-1b_1-5][a1122h-1a_1-5]/1-2-3-4-2-2-4-2-2/a4-b1_b4-c1_c3-d1_c6-g1_d2-e1_d4-f1_g2-h1_g6-i1", |
| "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-dglc-HEX-1:5\n10s:n-acetyl\n11b:a-dman-HEX-1:5\n12b:b-dglc-HEX-1:5\n13s:n-acetyl\n14b:b-dglc-HEX-1:5\n15s: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\n8:6o(4+1)9d\n9:9d(2+1)10n\n10:5o(6+1)11d\n11:11o(2+1)12d\n12:12d(2+1)13n\n13:11o(6+1)14d\n14:14d(2+1)15n\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]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5NC(C)=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": "A4", |
| "mass": 1722.65, |
| "motifs": [ |
| { |
| "motif": "G00030MO", |
| "motif_label": "N-Glycan complex" |
| } |
| ], |
| "termini": [ |
| "GlcNAc(b1-2)", |
| "GlcNAc(b1-6)", |
| "GlcNAc(b1-4)" |
| ], |
| "components": { |
| "GlcNAc": 6, |
| "Man": 3 |
| }, |
| "composition": { |
| "Hex": 3, |
| "HexNAc": 6 |
| }, |
| "rot_bonds": 31, |
| "hbond_donor": 29, |
| "hbond_acceptor": 46, |
| "entropy": 12.940163086335877, |
| "clusters": { |
| "Cluster 0": 27.32, |
| "Cluster 1": 27.15, |
| "Cluster 2": 19.17, |
| "Cluster 3": 16.23, |
| "Cluster 4": 10.13 |
| }, |
| "coverage_clusters": { |
| "Cluster 0": 11.555, |
| "Cluster 1": 11.16, |
| "Cluster 2": 9.9525, |
| "Cluster 3": 8.3575, |
| "Cluster 4": 8.005, |
| "Cluster 5": 7.88, |
| "Cluster 6": 5.675, |
| "Cluster 7": 4.515, |
| "Cluster 8": 3.9, |
| "Cluster 9": 3.635, |
| "Cluster 10": 3.4475, |
| "Cluster 11": 3.2325, |
| "Cluster 12": 2.5875, |
| "Cluster 13": 2.565, |
| "Cluster 14": 2.23, |
| "Cluster 15": 2.03, |
| "Cluster 16": 1.725, |
| "Cluster 17": 1.6975, |
| "Cluster 18": 1.5475, |
| "Cluster 19": 1.205, |
| "Cluster 20": 0.9175, |
| "Cluster 21": 0.7025, |
| "Cluster 22": 0.6675, |
| "Cluster 23": 0.5025, |
| "Cluster 24": 0.3075 |
| }, |
| "silhouette_scores": { |
| "2": 0.34413179515103104, |
| "3": 0.369044820146182, |
| "4": 0.3570590339757086, |
| "5": 0.3280269470186557, |
| "6": 0.3437516365052596, |
| "7": 0.28647062916586835, |
| "8": 0.3488409783427711 |
| }, |
| "coverage_clusters_per_main": { |
| "0": [ |
| 1, |
| 5, |
| 14, |
| 18, |
| 19, |
| 24 |
| ], |
| "1": [ |
| 7, |
| 15, |
| 21 |
| ], |
| "2": [ |
| 3, |
| 9, |
| 13, |
| 22 |
| ], |
| "3": [ |
| 0, |
| 6, |
| 10, |
| 12, |
| 20 |
| ], |
| "4": [ |
| 2, |
| 4, |
| 8, |
| 11, |
| 16, |
| 17, |
| 23 |
| ] |
| }, |
| "pca_variance": { |
| "explained_variance_ratio": [ |
| 0.14234873332559297, |
| 0.09183704544880714, |
| 0.07502047161668299, |
| 0.05827786048939353, |
| 0.05174998448728829, |
| 0.04502039236490608, |
| 0.037836199870871536, |
| 0.033154725478519616, |
| 0.0298657898391114, |
| 0.021929453620254974 |
| ], |
| "cumulative_variance": [ |
| 0.14234873332559297, |
| 0.2341857787744001, |
| 0.30920625039108307, |
| 0.3674841108804766, |
| 0.4192340953677649, |
| 0.464254487732671, |
| 0.5020906876035425, |
| 0.5352454130820621, |
| 0.5651112029211734, |
| 0.5870406565414285 |
| ], |
| "n_components": 10 |
| }, |
| "length": 4.0, |
| "package": "AMBER", |
| "forcefield": "GLYCAM_06j", |
| "temperature": 300.0, |
| "pressure": 1.0, |
| "salt": "200" |
| }, |
| "alpha": { |
| "ID": "GS00030", |
| "name": "DGlcpNAcb1-6[DGlcpNAcb1-2]DManpa1-6[DGlcpNAcb1-4[DGlcpNAcb1-2]DManpa1-3]DManpb1-4DGlcpNAcb1-4DGlcpNAcb1-OH", |
| "glycam": "DGlcpNAcb1-6[DGlcpNAcb1-2]DManpa1-6[DGlcpNAcb1-4[DGlcpNAcb1-2]DManpa1-3]DManpb1-4DGlcpNAcb1-4DGlcpNAca1-OH", |
| "iupac": "GlcNAc(b1-2)[GlcNAc(b1-4)]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)[β-D-GlcpNAc-(1→4)]-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": "G62941VF", |
| "wurcs": "WURCS=2.0/4,9,8/[a2122h-1a_1-5_2*NCC/3=O][a2122h-1b_1-5_2*NCC/3=O][a1122h-1b_1-5][a1122h-1a_1-5]/1-2-3-4-2-2-4-2-2/a4-b1_b4-c1_c3-d1_c6-g1_d2-e1_d4-f1_g2-h1_g6-i1" |
| }, |
| "beta": { |
| "ID": "GS00030", |
| "name": "DGlcpNAcb1-6[DGlcpNAcb1-2]DManpa1-6[DGlcpNAcb1-4[DGlcpNAcb1-2]DManpa1-3]DManpb1-4DGlcpNAcb1-4DGlcpNAcb1-OH", |
| "glycam": "DGlcpNAcb1-6[DGlcpNAcb1-2]DManpa1-6[DGlcpNAcb1-4[DGlcpNAcb1-2]DManpa1-3]DManpb1-4DGlcpNAcb1-4DGlcpNAcb1-OH", |
| "iupac": "GlcNAc(b1-2)[GlcNAc(b1-4)]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)[β-D-GlcpNAc-(1→4)]-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": "G20030CU", |
| "wurcs": "WURCS=2.0/3,9,8/[a2122h-1b_1-5_2*NCC/3=O][a1122h-1b_1-5][a1122h-1a_1-5]/1-1-2-3-1-1-3-1-1/a4-b1_b4-c1_c3-d1_c6-g1_d2-e1_d4-f1_g2-h1_g6-i1" |
| }, |
| "search_meta": { |
| "common_names": [ |
| "A4" |
| ], |
| "description": "", |
| "keywords": [ |
| "N-Glycan" |
| ] |
| } |
| } |
