| { |
| "archetype": { |
| "ID": "GS00022", |
| "name": "DNeup5Aca2-3DGalpb1-4[LFucpa1-3]DGlcpNAcb1-6[DGalpb1-4DGlcpNAcb1-2]DManpa1-6[DGalpb1-4DGlcpNAcb1-2DManpa1-3]DManpb1-4DGlcpNAcb1-4DGlcpNAcb1-OH", |
| "glycam": "DNeup5Aca2-3DGalpb1-4[LFucpa1-3]DGlcpNAcb1-6[DGalpb1-4DGlcpNAcb1-2]DManpa1-6[DGalpb1-4DGlcpNAcb1-2DManpa1-3]DManpb1-4DGlcpNAcb1-4DGlcpNAc", |
| "iupac": "Neu5Ac(a2-3)Gal(b1-4)[Fuc(a1-3)]GlcNAc(b1-6)[Gal(b1-4)GlcNAc(b1-2)]Man(a1-6)[Gal(b1-4)GlcNAc(b1-2)Man(a1-3)]Man(b1-4)GlcNAc(b1-4)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-GlcpNAc-(1→2)[α-D-Neup5Ac-(2→3)-β-D-Galp-(1→4)[α-L-Fucp-(1→3)]-β-D-GlcpNAc-(1→6)]-α-D-Manp-(1→6)]-β-D-Manp-(1→4)-β-D-GlcpNAc-(1→4)-D-GlcNAc", |
| "glytoucan": "G58611PK", |
| "wurcs": "WURCS=2.0/7,13,12/[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][a1221m-1a_1-5][Aad21122h-2a_2-6_5*NCC/3=O]/1-2-3-4-2-5-4-2-5-2-6-5-7/a4-b1_b4-c1_c3-d1_c6-g1_d2-e1_e4-f1_g2-h1_g6-j1_h4-i1_j3-k1_j4-l1_l3-m2", |
| "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\n12s:n-acetyl\n13b:b-dgal-HEX-1:5\n14b:b-dglc-HEX-1:5\n15s:n-acetyl\n16b:a-lgal-HEX-1:5|6:d\n17b:b-dgal-HEX-1:5\n18b:a-dgro-dgal-NON-2:6|1:a|2:keto|3:d\n19s: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\n9:5o(6+1)10d\n10:10o(2+1)11d\n11:11d(2+1)12n\n12:11o(4+1)13d\n13:10o(6+1)14d\n14:14d(2+1)15n\n15:14o(3+1)16d\n16:14o(4+1)17d\n17:17o(3+2)18d\n18:18d(5+1)19n\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]6O[C@H](CO)[C@H](O)[C@H](O[C@]7(C(=O)O)C[C@H](O)[C@@H](NC(C)=O)[C@H]([C@H](O)[C@H](O)CO)O7)[C@H]6O)[C@H](O[C@@H]6O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]6O)[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]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", |
| "oxford": null, |
| "mass": 2442.88, |
| "motifs": [], |
| "termini": [ |
| "Fuc(a1-3)", |
| "Gal(b1-4)", |
| "Neu5Ac(a2-3)" |
| ], |
| "components": { |
| "GlcNAc": 5, |
| "Gal": 3, |
| "Man": 3, |
| "Neu5Ac": 1, |
| "Fuc": 1 |
| }, |
| "composition": { |
| "Hex": 6, |
| "HexNAc": 5, |
| "Neu5Ac": 1, |
| "dHex": 1 |
| }, |
| "rot_bonds": 1, |
| "hbond_donor": 5, |
| "hbond_acceptor": 6, |
| "entropy": 14.023428599468765, |
| "clusters": { |
| "Cluster 0": 28.68, |
| "Cluster 1": 26.33, |
| "Cluster 2": 24.76, |
| "Cluster 3": 14.13, |
| "Cluster 4": 6.1 |
| }, |
| "coverage_clusters": { |
| "Cluster 0": 18.3889, |
| "Cluster 1": 7.9444, |
| "Cluster 2": 6.2667, |
| "Cluster 3": 6.2333, |
| "Cluster 4": 5.9, |
| "Cluster 5": 5.7778, |
| "Cluster 6": 4.8444, |
| "Cluster 7": 4.6444, |
| "Cluster 8": 4.4778, |
| "Cluster 9": 4.3667, |
| "Cluster 10": 3.6556, |
| "Cluster 11": 3.5111, |
| "Cluster 12": 2.8556, |
| "Cluster 13": 2.7778, |
| "Cluster 14": 2.7333, |
| "Cluster 15": 2.0556, |
| "Cluster 16": 1.6667, |
| "Cluster 17": 1.6, |
| "Cluster 18": 1.5, |
| "Cluster 19": 1.1889, |
| "Cluster 20": 1.1778, |
| "Cluster 21": 1.0111, |
| "Cluster 22": 0.9222, |
| "Cluster 23": 0.8889, |
| "Cluster 24": 0.8333, |
| "Cluster 25": 0.6222, |
| "Cluster 26": 0.6222, |
| "Cluster 27": 0.6111, |
| "Cluster 28": 0.3556, |
| "Cluster 29": 0.3222, |
| "Cluster 30": 0.2444 |
| }, |
| "silhouette_scores": { |
| "2": 0.41178854415966015, |
| "3": 0.3686875502423493, |
| "4": 0.34387381987246485, |
| "5": 0.34307863037031255, |
| "6": 0.3573993083733689, |
| "7": 0.33162898429257576, |
| "8": 0.33580919949906907 |
| }, |
| "coverage_clusters_per_main": { |
| "0": [ |
| 6, |
| 7, |
| 11, |
| 12, |
| 15, |
| 17, |
| 18, |
| 21, |
| 27 |
| ], |
| "1": [ |
| 5, |
| 10, |
| 16, |
| 24, |
| 28, |
| 30 |
| ], |
| "2": [ |
| 0, |
| 8, |
| 22, |
| 29 |
| ], |
| "3": [ |
| 2, |
| 4, |
| 14, |
| 23, |
| 25 |
| ], |
| "4": [ |
| 1, |
| 3, |
| 9, |
| 13, |
| 19, |
| 20, |
| 26 |
| ] |
| }, |
| "pca_variance": { |
| "explained_variance_ratio": [ |
| 0.22663761617429684, |
| 0.11086596560292429, |
| 0.07352947159692062, |
| 0.04332588441188757, |
| 0.04110508854887744, |
| 0.036780625351956024, |
| 0.02976816951965241, |
| 0.02722746293770975, |
| 0.01991291259340871, |
| 0.018435396499221678 |
| ], |
| "cumulative_variance": [ |
| 0.22663761617429684, |
| 0.3375035817772211, |
| 0.41103305337414175, |
| 0.4543589377860293, |
| 0.49546402633490677, |
| 0.5322446516868627, |
| 0.5620128212065152, |
| 0.5892402841442249, |
| 0.6091531967376336, |
| 0.6275885932368552 |
| ], |
| "n_components": 10 |
| }, |
| "length": 4.5, |
| "package": "AMBER", |
| "forcefield": "GLYCAM_06j", |
| "temperature": 300.0, |
| "pressure": 1.0, |
| "salt": "200" |
| }, |
| "alpha": { |
| "ID": "GS00022", |
| "name": "DNeup5Aca2-3DGalpb1-4[LFucpa1-3]DGlcpNAcb1-6[DGalpb1-4DGlcpNAcb1-2]DManpa1-6[DGalpb1-4DGlcpNAcb1-2DManpa1-3]DManpb1-4DGlcpNAcb1-4DGlcpNAcb1-OH", |
| "glycam": "DNeup5Aca2-3DGalpb1-4[LFucpa1-3]DGlcpNAcb1-6[DGalpb1-4DGlcpNAcb1-2]DManpa1-6[DGalpb1-4DGlcpNAcb1-2DManpa1-3]DManpb1-4DGlcpNAcb1-4DGlcpNAca1-OH", |
| "iupac": "Neu5Ac(a2-3)Gal(b1-4)[Fuc(a1-3)]GlcNAc(b1-6)[Gal(b1-4)GlcNAc(b1-2)]Man(a1-6)[Gal(b1-4)GlcNAc(b1-2)Man(a1-3)]Man(b1-4)GlcNAc(b1-4)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-GlcpNAc-(1→2)[α-D-Neup5Ac-(2→3)-β-D-Galp-(1→4)[α-L-Fucp-(1→3)]-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": "G38887NC", |
| "wurcs": "WURCS=2.0/7,13,12/[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][a1221m-1a_1-5][Aad21122h-2a_2-6_5*NCC/3=O]/1-2-3-4-2-5-4-2-5-2-6-5-7/a4-b1_b4-c1_c3-d1_c6-g1_d2-e1_e4-f1_g2-h1_g6-j1_h4-i1_j3-k1_j4-l1_l3-m2" |
| }, |
| "beta": { |
| "ID": "GS00022", |
| "name": "DNeup5Aca2-3DGalpb1-4[LFucpa1-3]DGlcpNAcb1-6[DGalpb1-4DGlcpNAcb1-2]DManpa1-6[DGalpb1-4DGlcpNAcb1-2DManpa1-3]DManpb1-4DGlcpNAcb1-4DGlcpNAcb1-OH", |
| "glycam": "DNeup5Aca2-3DGalpb1-4[LFucpa1-3]DGlcpNAcb1-6[DGalpb1-4DGlcpNAcb1-2]DManpa1-6[DGalpb1-4DGlcpNAcb1-2DManpa1-3]DManpb1-4DGlcpNAcb1-4DGlcpNAcb1-OH", |
| "iupac": "Neu5Ac(a2-3)Gal(b1-4)[Fuc(a1-3)]GlcNAc(b1-6)[Gal(b1-4)GlcNAc(b1-2)]Man(a1-6)[Gal(b1-4)GlcNAc(b1-2)Man(a1-3)]Man(b1-4)GlcNAc(b1-4)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-GlcpNAc-(1→2)[α-D-Neup5Ac-(2→3)-β-D-Galp-(1→4)[α-L-Fucp-(1→3)]-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": "G11541AS", |
| "wurcs": "WURCS=2.0/6,13,12/[a2122h-1b_1-5_2*NCC/3=O][a1122h-1b_1-5][a1122h-1a_1-5][a2112h-1b_1-5][a1221m-1a_1-5][Aad21122h-2a_2-6_5*NCC/3=O]/1-1-2-3-1-4-3-1-4-1-5-4-6/a4-b1_b4-c1_c3-d1_c6-g1_d2-e1_e4-f1_g2-h1_g6-j1_h4-i1_j3-k1_j4-l1_l3-m2" |
| }, |
| "search_meta": { |
| "common_names": [], |
| "description": "", |
| "keywords": [ |
| "Biantennary N-Glycan", |
| "Complex N-Glycan", |
| "N-Glycan" |
| ] |
| } |
| } |
