| { |
| "archetype": { |
| "ID": "GS00004", |
| "name": "DNeup5Aca2-6[DGlcpNAcb1-3]DGalpNAca1-OH", |
| "glycam": "DNeup5Aca2-6[DGlcpNAcb1-3]DGalpNAc", |
| "iupac": "GlcNAc(b1-3)[Neu5Ac(a2-6)]GalNAc", |
| "iupac_extended": "β-D-GlcpNAc-(1→3)[α-D-Neup5Ac-(2→6)]-D-GalNAc", |
| "glytoucan": "G71222KY", |
| "wurcs": "WURCS=2.0/3,3,2/[u2112h_2*NCC/3=O][a2122h-1b_1-5_2*NCC/3=O][Aad21122h-2a_2-6_5*NCC/3=O]/1-2-3/a3-b1_a6-c2", |
| "glycoct": "RES\n1b:b-dgal-HEX-1:5\n2s:n-acetyl\n3b:b-dglc-HEX-1:5\n4s:n-acetyl\n5b:a-dgro-dgal-NON-2:6|1:a|2:keto|3:d\n6s:n-acetyl\nLIN\n1:1d(2+1)2n\n2:1o(3+1)3d\n3:3d(2+1)4n\n4:1o(6+2)5d\n5:5d(5+1)6n\n", |
| "smiles": "O1C(O)[C@H](NC(C)=O)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2NC(C)=O)[C@@H](O)[C@H]1CO[C@]2(C(=O)O)C[C@H](O)[C@@H](NC(C)=O)[C@H]([C@H](O)[C@H](O)CO)O2", |
| "oxford": null, |
| "mass": 715.26, |
| "motifs": [ |
| { |
| "motif": "G00036MO", |
| "motif_label": "O-Glycan core 3 fuzzy" |
| } |
| ], |
| "termini": [ |
| "Neu5Ac(a2-6)", |
| "GlcNAc(b1-3)" |
| ], |
| "components": { |
| "GlcNAc": 1, |
| "Neu5Ac": 1, |
| "GalNAc": 1 |
| }, |
| "composition": { |
| "HexNAc": 2, |
| "Neu5Ac": 1 |
| }, |
| "rot_bonds": 13, |
| "hbond_donor": 13, |
| "hbond_acceptor": 19, |
| "entropy": 9.959041911027793, |
| "clusters": { |
| "Cluster 0": 27.29, |
| "Cluster 1": 26.72, |
| "Cluster 2": 23.7, |
| "Cluster 3": 16.72, |
| "Cluster 4": 5.57 |
| }, |
| "coverage_clusters": { |
| "Cluster 0": 32.6742, |
| "Cluster 1": 31.1144, |
| "Cluster 2": 12.7462, |
| "Cluster 3": 8.7441, |
| "Cluster 4": 4.7745, |
| "Cluster 5": 2.4748, |
| "Cluster 6": 2.0973, |
| "Cluster 7": 1.9473, |
| "Cluster 8": 0.9524, |
| "Cluster 9": 0.7949, |
| "Cluster 10": 0.5899, |
| "Cluster 11": 0.5149, |
| "Cluster 12": 0.4675, |
| "Cluster 13": 0.1075 |
| }, |
| "silhouette_scores": { |
| "2": 0.4982786578627117, |
| "3": 0.42706458340012127, |
| "4": 0.3952764653361819, |
| "5": 0.41080011805518785, |
| "6": 0.35845364388090806, |
| "7": 0.37090449033413, |
| "8": 0.38541893038860126 |
| }, |
| "coverage_clusters_per_main": { |
| "0": [ |
| 7 |
| ], |
| "1": [ |
| 8, |
| 9 |
| ], |
| "2": [ |
| 2, |
| 4, |
| 5, |
| 13 |
| ], |
| "3": [ |
| 0, |
| 11 |
| ], |
| "4": [ |
| 1, |
| 3, |
| 6, |
| 10, |
| 12 |
| ] |
| }, |
| "pca_variance": { |
| "explained_variance_ratio": [ |
| 0.2612804911254766, |
| 0.0955544944977664, |
| 0.06636317709475165, |
| 0.04032238817975529, |
| 0.03325887604190297, |
| 0.03021755748319266, |
| 0.02757842082845966, |
| 0.02701828301790658, |
| 0.026020004293872554, |
| 0.019535647710729295 |
| ], |
| "cumulative_variance": [ |
| 0.2612804911254766, |
| 0.356834985623243, |
| 0.42319816271799465, |
| 0.46352055089774996, |
| 0.49677942693965293, |
| 0.5269969844228456, |
| 0.5545754052513052, |
| 0.5815936882692118, |
| 0.6076136925630843, |
| 0.6271493402738135 |
| ], |
| "n_components": 10 |
| }, |
| "length": 2.0, |
| "package": "GROMACS", |
| "forcefield": "GLYCAM_06j", |
| "temperature": 300.0, |
| "pressure": 1.0, |
| "salt": "Neutralising only." |
| }, |
| "alpha": { |
| "ID": "GS00004", |
| "name": "DNeup5Aca2-6[DGlcpNAcb1-3]DGalpNAca1-OH", |
| "glycam": "DNeup5Aca2-6[DGlcpNAcb1-3]DGalpNAca1-OH", |
| "iupac": "GlcNAc(b1-3)[Neu5Ac(a2-6)]GalNAc(a1-", |
| "iupac_extended": "β-D-GlcpNAc-(1→3)[α-D-Neup5Ac-(2→6)]-α-D-GalpNAc-(1→", |
| "glytoucan": "G63334FZ", |
| "wurcs": "WURCS=2.0/3,3,2/[a2112h-1a_1-5_2*NCC/3=O][a2122h-1b_1-5_2*NCC/3=O][Aad21122h-2a_2-6_5*NCC/3=O]/1-2-3/a3-b1_a6-c2" |
| }, |
| "beta": { |
| "ID": "GS00004", |
| "name": "DNeup5Aca2-6[DGlcpNAcb1-3]DGalpNAca1-OH", |
| "glycam": "DNeup5Aca2-6[DGlcpNAcb1-3]DGalpNAcb1-OH", |
| "iupac": "GlcNAc(b1-3)[Neu5Ac(a2-6)]GalNAc(b1-", |
| "iupac_extended": "β-D-GlcpNAc-(1→3)[α-D-Neup5Ac-(2→6)]-β-D-GalpNAc-(1→", |
| "glytoucan": "G11589YK", |
| "wurcs": "WURCS=2.0/3,3,2/[a2112h-1b_1-5_2*NCC/3=O][a2122h-1b_1-5_2*NCC/3=O][Aad21122h-2a_2-6_5*NCC/3=O]/1-2-3/a3-b1_a6-c2" |
| }, |
| "search_meta": { |
| "common_names": [], |
| "description": "", |
| "keywords": [] |
| } |
| } |
