| { |
| "archetype": { |
| "ID": "GS00049", |
| "name": "DGalpb1-4DGlcpNAcb1-2DManpa1-3[DGalpb1-4DGlcpNAc[6S]b1-2DManpa1-6]DManpb1-4DGlcpNAcb1-4[LFucpa1-6]DGlcpNAca1-OH", |
| "glycam": "DGalpb1-4DGlcpNAcb1-2DManpa1-3[DGalpb1-4DGlcpNAc[6S]b1-2DManpa1-6]DManpb1-4DGlcpNAcb1-4[LFucpa1-6]DGlcpNAc", |
| "iupac": "Gal(b1-4)GlcNAc(b1-2)Man(a1-3)[Gal(b1-4)GlcNAc6S(b1-2)Man(a1-6)]Man(b1-4)GlcNAc(b1-4)[Fuc(a1-6)]GlcNAc", |
| "iupac_extended": "β-D-Galp-(1→4)-β-D-GlcpNAc-(1→2)-α-D-Manp-(1→3)[β-D-Galp-(1→4)-β-D-GlcpNAc6S-(1→2)-α-D-Manp-(1→6)]-β-D-Manp-(1→4)-β-D-GlcpNAc-(1→4)[α-L-Fucp-(1→6)]-D-GlcNAc", |
| "glytoucan": "G62223XV", |
| "wurcs": "WURCS=2.0/7,10,9/[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][a2122h-1b_1-5_2*NCC/3=O_6*OSO/3=O/3=O][a1221m-1a_1-5]/1-2-3-4-2-5-4-6-5-7/a4-b1_a6-j1_b4-c1_c3-d1_c6-g1_d2-e1_e4-f1_g2-h1_h4-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-dman-HEX-1:5\n11b:b-dglc-HEX-1:5\n12b:b-dgal-HEX-1:5\n13s:sulfate\n14b:a-lgal-HEX-1:5|6:d\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\n9:5o(6+1)10d\n10:10o(2+1)11d\n11:11o(4+1)12d\n12:11o(6+1)13n\n13:1o(6+1)14d\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](COS(=O)(=O)O)[C@@H](O[C@@H]6O[C@H](CO)[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@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[C@@H]2O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]2O", |
| "oxford": null, |
| "mass": 1866.61, |
| "motifs": [], |
| "termini": [ |
| "Fuc(a1-6)", |
| "Gal(b1-4)" |
| ], |
| "components": { |
| "GlcNAc": 3, |
| "Man": 3, |
| "Gal": 2, |
| "GlcNAc6S": 1, |
| "Fuc": 1 |
| }, |
| "composition": { |
| "Hex": 5, |
| "HexNAc": 4, |
| "dHex": 1, |
| "S": 1 |
| }, |
| "rot_bonds": 1, |
| "hbond_donor": 5, |
| "hbond_acceptor": 6, |
| "entropy": 13.19475147175157, |
| "clusters": { |
| "Cluster 0": 53.39, |
| "Cluster 1": 14.45, |
| "Cluster 2": 12.56, |
| "Cluster 3": 10.18, |
| "Cluster 4": 9.42 |
| }, |
| "coverage_clusters": { |
| "Cluster 0": 52.0448, |
| "Cluster 1": 13.2962, |
| "Cluster 2": 5.282, |
| "Cluster 3": 4.5795, |
| "Cluster 4": 3.7396, |
| "Cluster 5": 3.6971, |
| "Cluster 6": 3.5296, |
| "Cluster 7": 2.5772, |
| "Cluster 8": 1.8098, |
| "Cluster 9": 1.6248, |
| "Cluster 10": 1.5898, |
| "Cluster 11": 1.3474, |
| "Cluster 12": 0.9549, |
| "Cluster 13": 0.8274, |
| "Cluster 14": 0.6949, |
| "Cluster 15": 0.5649, |
| "Cluster 16": 0.5274, |
| "Cluster 17": 0.5074, |
| "Cluster 18": 0.3, |
| "Cluster 19": 0.21, |
| "Cluster 20": 0.085, |
| "Cluster 21": 0.065, |
| "Cluster 22": 0.0625, |
| "Cluster 23": 0.0375, |
| "Cluster 24": 0.0375, |
| "Cluster 25": 0.0075 |
| }, |
| "silhouette_scores": { |
| "2": 0.40608159412552736, |
| "3": 0.45926207115393786, |
| "4": 0.2924861199237449, |
| "5": 0.3752320134496965, |
| "6": 0.2909249886656388, |
| "7": 0.2681544539521738, |
| "8": 0.2696844654209117 |
| }, |
| "coverage_clusters_per_main": { |
| "0": [ |
| 5, |
| 7, |
| 21 |
| ], |
| "1": [ |
| 0, |
| 18, |
| 25 |
| ], |
| "2": [ |
| 1, |
| 2, |
| 4, |
| 6, |
| 11, |
| 12, |
| 13, |
| 16, |
| 17, |
| 22, |
| 23, |
| 24 |
| ], |
| "3": [ |
| 3, |
| 8, |
| 9, |
| 15, |
| 20 |
| ], |
| "4": [ |
| 10, |
| 14, |
| 19 |
| ] |
| }, |
| "pca_variance": { |
| "explained_variance_ratio": [ |
| 0.14490390456734376, |
| 0.1331952399796202, |
| 0.08125920445225951, |
| 0.06356078488346029, |
| 0.053045269216360325, |
| 0.0456298751326177, |
| 0.024756072186112768, |
| 0.02177051963119428, |
| 0.019854786490665268, |
| 0.01849461306991454 |
| ], |
| "cumulative_variance": [ |
| 0.14490390456734376, |
| 0.27809914454696394, |
| 0.3593583489992235, |
| 0.42291913388268376, |
| 0.4759644030990441, |
| 0.5215942782316618, |
| 0.5463503504177746, |
| 0.5681208700489688, |
| 0.5879756565396341, |
| 0.6064702696095486 |
| ], |
| "n_components": 10 |
| }, |
| "length": 2.0, |
| "package": "GROMACS", |
| "forcefield": "GLYCAM_06j", |
| "temperature": 300.0, |
| "pressure": 1.0, |
| "salt": "150" |
| }, |
| "alpha": { |
| "ID": "GS00049", |
| "name": "DGalpb1-4DGlcpNAcb1-2DManpa1-3[DGalpb1-4DGlcpNAc[6S]b1-2DManpa1-6]DManpb1-4DGlcpNAcb1-4[LFucpa1-6]DGlcpNAca1-OH", |
| "glycam": "DGalpb1-4DGlcpNAcb1-2DManpa1-3[DGalpb1-4DGlcpNAc[6S]b1-2DManpa1-6]DManpb1-4DGlcpNAcb1-4[LFucpa1-6]DGlcpNAca1-OH", |
| "iupac": "Gal(b1-4)GlcNAc(b1-2)Man(a1-3)[Gal(b1-4)GlcNAc6S(b1-2)Man(a1-6)]Man(b1-4)GlcNAc(b1-4)[Fuc(a1-6)]GlcNAc(a1-", |
| "iupac_extended": "β-D-Galp-(1→4)-β-D-GlcpNAc-(1→2)-α-D-Manp-(1→3)[β-D-Galp-(1→4)-β-D-GlcpNAc6S-(1→2)-α-D-Manp-(1→6)]-β-D-Manp-(1→4)-β-D-GlcpNAc-(1→4)[α-L-Fucp-(1→6)]-α-D-GlcpNAc-(1→", |
| "glytoucan": "G87411OD", |
| "wurcs": "WURCS=2.0/7,10,9/[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][a2122h-1b_1-5_2*NCC/3=O_6*OSO/3=O/3=O][a1221m-1a_1-5]/1-2-3-4-2-5-4-6-5-7/a4-b1_a6-j1_b4-c1_c3-d1_c6-g1_d2-e1_e4-f1_g2-h1_h4-i1" |
| }, |
| "beta": { |
| "ID": "GS00049", |
| "name": "DGalpb1-4DGlcpNAcb1-2DManpa1-3[DGalpb1-4DGlcpNAc[6S]b1-2DManpa1-6]DManpb1-4DGlcpNAcb1-4[LFucpa1-6]DGlcpNAca1-OH", |
| "glycam": "DGalpb1-4DGlcpNAcb1-2DManpa1-3[DGalpb1-4DGlcpNAc[6S]b1-2DManpa1-6]DManpb1-4DGlcpNAcb1-4[LFucpa1-6]DGlcpNAcb1-OH", |
| "iupac": "Gal(b1-4)GlcNAc(b1-2)Man(a1-3)[Gal(b1-4)GlcNAc6S(b1-2)Man(a1-6)]Man(b1-4)GlcNAc(b1-4)[Fuc(a1-6)]GlcNAc(b1-", |
| "iupac_extended": "β-D-Galp-(1→4)-β-D-GlcpNAc-(1→2)-α-D-Manp-(1→3)[β-D-Galp-(1→4)-β-D-GlcpNAc6S-(1→2)-α-D-Manp-(1→6)]-β-D-Manp-(1→4)-β-D-GlcpNAc-(1→4)[α-L-Fucp-(1→6)]-β-D-GlcpNAc-(1→", |
| "glytoucan": "G16588UI", |
| "wurcs": "WURCS=2.0/6,10,9/[a2122h-1b_1-5_2*NCC/3=O][a1122h-1b_1-5][a1122h-1a_1-5][a2112h-1b_1-5][a2122h-1b_1-5_2*NCC/3=O_6*OSO/3=O/3=O][a1221m-1a_1-5]/1-1-2-3-1-4-3-5-4-6/a4-b1_a6-j1_b4-c1_c3-d1_c6-g1_d2-e1_e4-f1_g2-h1_h4-i1" |
| }, |
| "search_meta": { |
| "common_names": [], |
| "description": "", |
| "keywords": [ |
| "Fucosylated N-Glycan", |
| "N-Glycan" |
| ] |
| } |
| } |
