| { |
| "archetype": { |
| "ID": "GS00019", |
| "name": "DNeup5Gca2-6DGalpb1-4DGlcpNAcb1-2DManpa1-3[DGlcpNAcb1-2DManpa1-6]DManpb1-4DGlcpNAcb1-4DGlcpNAca1-OH", |
| "glycam": "DNeup5Gca2-6DGalpb1-4DGlcpNAcb1-2DManpa1-3[DGlcpNAcb1-2DManpa1-6]DManpb1-4DGlcpNAcb1-4DGlcpNAc", |
| "iupac": "Neu5Gc(a2-6)Gal(b1-4)GlcNAc(b1-2)Man(a1-3)[GlcNAc(b1-2)Man(a1-6)]Man(b1-4)GlcNAc(b1-4)GlcNAc", |
| "iupac_extended": "α-D-Neup5Gc-(2→6)-β-D-Galp-(1→4)-β-D-GlcpNAc-(1→2)-α-D-Manp-(1→3)[β-D-GlcpNAc-(1→2)-α-D-Manp-(1→6)]-β-D-Manp-(1→4)-β-D-GlcpNAc-(1→4)-D-GlcNAc", |
| "glytoucan": "G23023HU", |
| "wurcs": "WURCS=2.0/6,9,8/[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*NCCO/3=O]/1-2-3-4-2-5-6-4-2/a4-b1_b4-c1_c3-d1_c6-h1_d2-e1_e4-f1_f6-g2_h2-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-dgal-HEX-1:5\n10b:a-dgro-dgal-NON-2:6|1:a|2:keto|3:d\n11s:n-glycolyl\n12b:a-dman-HEX-1:5\n13b:b-dglc-HEX-1:5\n14s: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\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](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]6O[C@H](CO[C@]7(C(=O)O)C[C@H](O)[C@@H](NC(=O)CO)[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": null, |
| "mass": 1785.63, |
| "motifs": [ |
| { |
| "motif": "G00030MO", |
| "motif_label": "N-Glycan complex" |
| }, |
| { |
| "motif": "G00055MO", |
| "motif_label": "Type 2 LN" |
| }, |
| { |
| "motif": "G00055MO", |
| "motif_label": "N-acetyllactosamine" |
| } |
| ], |
| "termini": [ |
| "GlcNAc(b1-2)", |
| "Neu5Gc(a2-6)" |
| ], |
| "components": { |
| "GlcNAc": 4, |
| "Man": 3, |
| "Neu5Gc": 1, |
| "Gal": 1 |
| }, |
| "composition": { |
| "Hex": 4, |
| "HexNAc": 4, |
| "Neu5Gc": 1 |
| }, |
| "rot_bonds": 1, |
| "hbond_donor": 5, |
| "hbond_acceptor": 6, |
| "entropy": 13.578370580203336, |
| "clusters": { |
| "Cluster 0": 29.72, |
| "Cluster 1": 24.68, |
| "Cluster 2": 18.22, |
| "Cluster 3": 17.02, |
| "Cluster 4": 10.36 |
| }, |
| "coverage_clusters": { |
| "Cluster 0": 19.6043, |
| "Cluster 1": 14.1273, |
| "Cluster 2": 9.9228, |
| "Cluster 3": 7.9567, |
| "Cluster 4": 7.063, |
| "Cluster 5": 6.3331, |
| "Cluster 6": 3.3759, |
| "Cluster 7": 3.3072, |
| "Cluster 8": 3.2984, |
| "Cluster 9": 2.9097, |
| "Cluster 10": 2.8235, |
| "Cluster 11": 2.3085, |
| "Cluster 12": 1.9048, |
| "Cluster 13": 1.7273, |
| "Cluster 14": 1.6811, |
| "Cluster 15": 1.6198, |
| "Cluster 16": 1.4336, |
| "Cluster 17": 1.3349, |
| "Cluster 18": 1.1561, |
| "Cluster 19": 1.1474, |
| "Cluster 20": 1.1036, |
| "Cluster 21": 0.9987, |
| "Cluster 22": 0.8724, |
| "Cluster 23": 0.7737, |
| "Cluster 24": 0.7387, |
| "Cluster 25": 0.2375, |
| "Cluster 26": 0.21, |
| "Cluster 27": 0.03 |
| }, |
| "silhouette_scores": { |
| "2": 0.43158670921810566, |
| "3": 0.3588668879014211, |
| "4": 0.3325790721785507, |
| "5": 0.303202285345029, |
| "6": 0.29323713091414066, |
| "7": 0.24061436524995045, |
| "8": 0.24991580708883745 |
| }, |
| "coverage_clusters_per_main": { |
| "0": [ |
| 2, |
| 4, |
| 9, |
| 13, |
| 15, |
| 26, |
| 27 |
| ], |
| "1": [ |
| 7, |
| 14, |
| 16 |
| ], |
| "2": [ |
| 5, |
| 6, |
| 11, |
| 19, |
| 21, |
| 25 |
| ], |
| "3": [ |
| 1, |
| 3, |
| 8, |
| 12, |
| 20, |
| 22 |
| ], |
| "4": [ |
| 0, |
| 10, |
| 17, |
| 18, |
| 23, |
| 24 |
| ] |
| }, |
| "pca_variance": { |
| "explained_variance_ratio": [ |
| 0.21062201203287406, |
| 0.08399851794237596, |
| 0.07812276284223975, |
| 0.0624928098734692, |
| 0.04590484636940545, |
| 0.03587936497773684, |
| 0.02572732836264793, |
| 0.024457574330042944, |
| 0.02128763926594429, |
| 0.018215600215338048 |
| ], |
| "cumulative_variance": [ |
| 0.21062201203287406, |
| 0.29462052997525, |
| 0.37274329281748975, |
| 0.43523610269095897, |
| 0.4811409490603644, |
| 0.5170203140381012, |
| 0.5427476424007491, |
| 0.567205216730792, |
| 0.5884928559967364, |
| 0.6067084562120745 |
| ], |
| "n_components": 10 |
| }, |
| "length": 4.0, |
| "package": "GROMACS", |
| "forcefield": "GLYCAM_06j", |
| "temperature": 300.0, |
| "pressure": 1.0, |
| "salt": "150" |
| }, |
| "alpha": { |
| "ID": "GS00019", |
| "name": "DNeup5Gca2-6DGalpb1-4DGlcpNAcb1-2DManpa1-3[DGlcpNAcb1-2DManpa1-6]DManpb1-4DGlcpNAcb1-4DGlcpNAca1-OH", |
| "glycam": "DNeup5Gca2-6DGalpb1-4DGlcpNAcb1-2DManpa1-3[DGlcpNAcb1-2DManpa1-6]DManpb1-4DGlcpNAcb1-4DGlcpNAca1-OH", |
| "iupac": "Neu5Gc(a2-6)Gal(b1-4)GlcNAc(b1-2)Man(a1-3)[GlcNAc(b1-2)Man(a1-6)]Man(b1-4)GlcNAc(b1-4)GlcNAc(a1-", |
| "iupac_extended": "α-D-Neup5Gc-(2→6)-β-D-Galp-(1→4)-β-D-GlcpNAc-(1→2)-α-D-Manp-(1→3)[β-D-GlcpNAc-(1→2)-α-D-Manp-(1→6)]-β-D-Manp-(1→4)-β-D-GlcpNAc-(1→4)-α-D-GlcpNAc-(1→", |
| "glytoucan": "G93053DY", |
| "wurcs": "WURCS=2.0/6,9,8/[a2122h-1a_1-5_2*NCC/3=O][a2122h-1b_1-5_2*NCC/3=O][a1122h-1b_1-5][a1122h-1a_1-5][a2112h-1b_1-5][Aad21122h-2a_2-6_5*NCCO/3=O]/1-2-3-4-2-5-6-4-2/a4-b1_b4-c1_c3-d1_c6-h1_d2-e1_e4-f1_f6-g2_h2-i1" |
| }, |
| "beta": { |
| "ID": "GS00019", |
| "name": "DNeup5Gca2-6DGalpb1-4DGlcpNAcb1-2DManpa1-3[DGlcpNAcb1-2DManpa1-6]DManpb1-4DGlcpNAcb1-4DGlcpNAca1-OH", |
| "glycam": "DNeup5Gca2-6DGalpb1-4DGlcpNAcb1-2DManpa1-3[DGlcpNAcb1-2DManpa1-6]DManpb1-4DGlcpNAcb1-4DGlcpNAcb1-OH", |
| "iupac": "Neu5Gc(a2-6)Gal(b1-4)GlcNAc(b1-2)Man(a1-3)[GlcNAc(b1-2)Man(a1-6)]Man(b1-4)GlcNAc(b1-4)GlcNAc(b1-", |
| "iupac_extended": "α-D-Neup5Gc-(2→6)-β-D-Galp-(1→4)-β-D-GlcpNAc-(1→2)-α-D-Manp-(1→3)[β-D-GlcpNAc-(1→2)-α-D-Manp-(1→6)]-β-D-Manp-(1→4)-β-D-GlcpNAc-(1→4)-β-D-GlcpNAc-(1→", |
| "glytoucan": "G30370YC", |
| "wurcs": "WURCS=2.0/5,9,8/[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*NCCO/3=O]/1-1-2-3-1-4-5-3-1/a4-b1_b4-c1_c3-d1_c6-h1_d2-e1_e4-f1_f6-g2_h2-i1" |
| }, |
| "search_meta": { |
| "common_names": [], |
| "description": "", |
| "keywords": [ |
| "Biantennary N-Glycan", |
| "Complex N-Glycan", |
| "N-Glycan" |
| ] |
| } |
| } |
