Structure of PDB 1njd Chain A Binding Site BS01 |
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Ligand ID | UMP |
InChI | InChI=1S/C9H13N2O8P/c12-5-3-8(11-2-1-7(13)10-9(11)14)19-6(5)4-18-20(15,16)17/h1-2,5-6,8,12H,3-4H2,(H,10,13,14)(H2,15,16,17)/t5-,6+,8+/m0/s1 |
InChIKey | JSRLJPSBLDHEIO-SHYZEUOFSA-N |
SMILES | Software | SMILES |
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ACDLabs 12.01 | O=P(O)(O)OCC2OC(N1C(=O)NC(=O)C=C1)CC2O | CACTVS 3.370 | O[CH]1C[CH](O[CH]1CO[P](O)(O)=O)N2C=CC(=O)NC2=O | OpenEye OEToolkits 1.7.6 | C1[C@@H]([C@H](O[C@H]1N2C=CC(=O)NC2=O)COP(=O)(O)O)O | CACTVS 3.370 | O[C@H]1C[C@@H](O[C@@H]1CO[P](O)(O)=O)N2C=CC(=O)NC2=O | OpenEye OEToolkits 1.7.6 | C1C(C(OC1N2C=CC(=O)NC2=O)COP(=O)(O)O)O |
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Formula | C9 H13 N2 O8 P |
Name | 2'-DEOXYURIDINE 5'-MONOPHOSPHATE; DUMP |
ChEMBL | CHEMBL211312 |
DrugBank | DB03800 |
ZINC | ZINC000004228260
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PDB chain | 1njd Chain A Residue 317
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