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| Ligand ID | U21 |
| InChI | InChI=1S/C27H45N3O19P2/c1-3-4-5-6-7-8-15(33)11-19(35)47-24-20(28-14(2)32)26(46-16(12-31)22(24)37)48-51(42,43)49-50(40,41)44-13-17-21(36)23(38)25(45-17)30-10-9-18(34)29-27(30)39/h9-10,15-17,20-26,31,33,36-38H,3-8,11-13H2,1-2H3,(H,28,32)(H,40,41)(H,42,43)(H,29,34,39)/t15-,16-,17-,20-,21-,22-,23-,24-,25-,26-/m1/s1 |
| InChIKey | MQPZMQHQQMJGDE-MCDYFTFASA-N |
| SMILES | | Software | SMILES |
|---|
| CACTVS 3.341 | CCCCCCC[C@@H](O)CC(=O)O[C@H]1[C@H](O)[C@@H](CO)O[C@H](O[P@](O)(=O)O[P@](O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N3C=CC(=O)NC3=O)[C@@H]1NC(C)=O | | OpenEye OEToolkits 1.5.0 | CCCCCCCC(CC(=O)OC1C(C(OC(C1O)CO)OP(=O)(O)OP(=O)(O)OCC2C(C(C(O2)N3C=CC(=O)NC3=O)O)O)NC(=O)C)O | | OpenEye OEToolkits 1.5.0 | CCCCCCC[C@H](CC(=O)O[C@@H]1[C@H]([C@H](O[C@@H]([C@H]1O)CO)O[P@@](=O)(O)O[P@@](=O)(O)OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=CC(=O)NC3=O)O)O)NC(=O)C)O | | ACDLabs 10.04 | O=P(OC1OC(C(O)C(OC(=O)CC(O)CCCCCCC)C1NC(=O)C)CO)(O)OP(=O)(O)OCC3OC(N2C=CC(=O)NC2=O)C(O)C3O | | CACTVS 3.341 | CCCCCCC[CH](O)CC(=O)O[CH]1[CH](O)[CH](CO)O[CH](O[P](O)(=O)O[P](O)(=O)OC[CH]2O[CH]([CH](O)[CH]2O)N3C=CC(=O)NC3=O)[CH]1NC(C)=O |
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| Formula | C27 H45 N3 O19 P2 |
| Name | uridine-5'-diphosphate-3-O-(R-3-hydroxydecanoyl)-N-acetyl-D-glucosamine;
(2R,3R,4R,5S,6R)-3-(acetylamino)-2-{[(R)-{[(S)-{[(2R,3S,4R,5R)-5-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)-3,4-dihydrox ytetrahydrofuran-2-yl]methoxy}(hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl]oxy}-5-hydroxy-6-(hydroxymethyl)tetrahydro-2H- pyran-4-yl (3R)-3-hydroxydecanoate |
| ChEMBL | |
| DrugBank | |
| ZINC | ZINC000098209480
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| PDB chain | 2qiv Chain X Residue 901
[Download ligand structure]
[Download structure with residue number starting from 1]
[View ligand structure]
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