Structure of PDB 3d7b Chain A Binding Site BS01 |
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Ligand ID | U4S |
InChI | InChI=1S/C13H19N3O5/c17-9-3-6-16(13(20)14-9)12-11(19)10(18)8(21-12)7-15-4-1-2-5-15/h3,6,8,10-12,18-19H,1-2,4-5,7H2,(H,14,17,20)/t8-,10-,11+,12+/m0/s1 |
InChIKey | RPODXOXNOBCNGM-OHBODLIOSA-N |
SMILES | Software | SMILES |
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CACTVS 3.341 | O[CH]1[CH](O)[CH](O[CH]1CN2CCCC2)N3C=CC(=O)NC3=O | ACDLabs 10.04 | O=C1NC(=O)N(C=C1)C2OC(C(O)C2O)CN3CCCC3 | OpenEye OEToolkits 1.5.0 | C1CCN(C1)CC2C(C(C(O2)N3C=CC(=O)NC3=O)O)O | OpenEye OEToolkits 1.5.0 | C1CCN(C1)C[C@H]2[C@@H]([C@H]([C@@H](O2)N3C=CC(=O)NC3=O)O)O | CACTVS 3.341 | O[C@@H]1[C@@H](O)[C@@H](O[C@H]1CN2CCCC2)N3C=CC(=O)NC3=O |
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Formula | C13 H19 N3 O5 |
Name | 1-(5-deoxy-5-pyrrolidin-1-yl-alpha-L-arabinofuranosyl)pyrimidine-2,4(1H,3H)-dione |
ChEMBL | |
DrugBank | |
ZINC | ZINC000058649356
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PDB chain | 3d7b Chain A Residue 127
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