Structure of PDB 2no0 Chain B Binding Site BS02 |
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| Ligand ID | GEO |
| InChI | InChI=1S/C9H11F2N3O4/c10-9(11)6(16)4(3-15)18-7(9)14-2-1-5(12)13-8(14)17/h1-2,4,6-7,15-16H,3H2,(H2,12,13,17)/t4-,6-,7-/m1/s1 |
| InChIKey | SDUQYLNIPVEERB-QPPQHZFASA-N |
| SMILES | | Software | SMILES |
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| CACTVS 3.341 | NC1=NC(=O)N(C=C1)[C@@H]2O[C@H](CO)[C@@H](O)C2(F)F | | CACTVS 3.341 | NC1=NC(=O)N(C=C1)[CH]2O[CH](CO)[CH](O)C2(F)F | | OpenEye OEToolkits 1.5.0 | C1=CN(C(=O)N=C1N)C2C(C(C(O2)CO)O)(F)F | | OpenEye OEToolkits 1.5.0 | C1=CN(C(=O)N=C1N)[C@H]2C([C@@H]([C@H](O2)CO)O)(F)F | | ACDLabs 10.04 | O=C1N=C(N)C=CN1C2OC(C(O)C2(F)F)CO |
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| Formula | C9 H11 F2 N3 O4 |
| Name | GEMCITABINE;
2',2'-DIFLUORODEOXYCYTIDINE |
| ChEMBL | CHEMBL888 |
| DrugBank | DB00441 |
| ZINC | ZINC000018279854
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| PDB chain | 2no0 Chain B Residue 302
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| Catalytic site (original residue number in PDB) |
E53 R128 |
| Catalytic site (residue number reindexed from 1) |
E34 R96 |
| 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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