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| Ligand ID | A1APE |
| InChI | InChI=1S/C26H38N5O21P3/c1-11-21(35)15(14(6-27-11)7-48-53(39,40)41)8-46-16-9-47-25(20(29-13(3)33)19(16)28-12(2)32)51-55(44,45)52-54(42,43)49-10-17-22(36)23(37)24(50-17)31-5-4-18(34)30-26(31)38/h4-6,16-17,19-20,22-25,35-37H,7-10H2,1-3H3,(H,28,32)(H,29,33)(H,42,43)(H,44,45)(H,30,34,38)(H2,39,40,41)/t16-,17+,19-,20+,22+,23+,24+,25+/m0/s1 |
| InChIKey | ZBCWDGZSCCDTDU-LIKBFOATSA-N |
| SMILES | | Software | SMILES |
|---|
| OpenEye OEToolkits 2.0.7 | Cc1c(c(c(cn1)COP(=O)(O)O)CO[C@H]2CO[C@@H]([C@@H]([C@H]2NC(=O)C)NC(=O)C)OP(=O)(O)OP(=O)(O)OC[C@@H]3[C@H]([C@H]([C@@H](O3)N4C=CC(=O)NC4=O)O)O)O | | CACTVS 3.385 | CC(=O)N[CH]1[CH](CO[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)OCc4c(O)c(C)ncc4CO[P](O)(O)=O | | ACDLabs 12.01 | O=C1C=CN(C(=O)N1)C1OC(COP(=O)(O)OP(=O)(O)OC2OCC(OCc3c(COP(=O)(O)O)cnc(C)c3O)C(NC(C)=O)C2NC(C)=O)C(O)C1O | | OpenEye OEToolkits 2.0.7 | Cc1c(c(c(cn1)COP(=O)(O)O)COC2COC(C(C2NC(=O)C)NC(=O)C)OP(=O)(O)OP(=O)(O)OCC3C(C(C(O3)N4C=CC(=O)NC4=O)O)O)O | | CACTVS 3.385 | CC(=O)N[C@H]1[C@H](CO[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)OCc4c(O)c(C)ncc4CO[P](O)(O)=O |
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| Formula | C26 H38 N5 O21 P3 |
| Name | (2R,3R,4R,5R)-3,4-diacetamido-5-({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methoxy)oxan-2-yl [(2R,3S,4R,5R)-5-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen diphosphate (non-preferred name) |
| ChEMBL | |
| DrugBank | |
| ZINC |
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| PDB chain | 9bgr Chain A Residue 401
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[Download structure with residue number starting from 1]
[View ligand structure]
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