Structure of PDB 3ipx Chain A Binding Site BS02 |
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| Ligand ID | B86 |
| InChI | InChI=1S/C9H12FN3O4/c10-4-2-13(9(16)12-8(4)11)7-1-5(15)6(3-14)17-7/h2,5-7,14-15H,1,3H2,(H2,11,12,16)/t5-,6+,7+/m0/s1 |
| InChIKey | IDYKCXHJJGMAEV-RRKCRQDMSA-N |
| SMILES | | Software | SMILES |
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| CACTVS 3.352 | NC1=NC(=O)N(C=C1F)[CH]2C[CH](O)[CH](CO)O2 | | OpenEye OEToolkits 1.7.0 | C1[C@@H]([C@H](O[C@H]1N2C=C(C(=NC2=O)N)F)CO)O | | CACTVS 3.352 | NC1=NC(=O)N(C=C1F)[C@H]2C[C@H](O)[C@@H](CO)O2 | | OpenEye OEToolkits 1.7.0 | C1C(C(OC1N2C=C(C(=NC2=O)N)F)CO)O | | ACDLabs 11.02 | FC=1C(=NC(=O)N(C=1)C2OC(C(O)C2)CO)N |
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| Formula | C9 H12 F N3 O4 |
| Name | 2'-deoxy-5-fluorocytidine |
| ChEMBL | CHEMBL1076257 |
| DrugBank | DB12957 |
| ZINC | ZINC000017311164
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| PDB chain | 3ipx Chain A Residue 262
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| Catalytic site (original residue number in PDB) |
E53 R128 |
| Catalytic site (residue number reindexed from 1) |
E34 R97 |
| Enzyme Commision number |
2.7.1.113: deoxyguanosine kinase.
2.7.1.74: deoxycytidine kinase.
2.7.1.76: deoxyadenosine kinase. |
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