Structure of PDB 2no6 Chain B Binding Site BS02 |
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| Ligand ID | ETV |
| InChI | InChI=1S/C8H10FN3O3S/c9-4-1-12(8(14)11-7(4)10)5-3-16-6(2-13)15-5/h1,5-6,13H,2-3H2,(H2,10,11,14)/t5-,6+/m0/s1 |
| InChIKey | XQSPYNMVSIKCOC-NTSWFWBYSA-N |
| SMILES | | Software | SMILES |
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| OpenEye OEToolkits 1.5.0 | C1C(OC(S1)CO)N2C=C(C(=NC2=O)N)F | | OpenEye OEToolkits 1.5.0 | C1[C@H](O[C@H](S1)CO)N2C=C(C(=NC2=O)N)F | | ACDLabs 10.04 | FC=1C(=NC(=O)N(C=1)C2OC(SC2)CO)N | | CACTVS 3.341 | NC1=NC(=O)N(C=C1F)[CH]2CS[CH](CO)O2 | | CACTVS 3.341 | NC1=NC(=O)N(C=C1F)[C@@H]2CS[C@H](CO)O2 |
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| Formula | C8 H10 F N3 O3 S |
| Name | 4-AMINO-5-FLUORO-1-[(2R,5S)-2-(HYDROXYMETHYL)-1,3-OXATHIOLAN-5-YL]PYRIMIDIN-2(1H)-ONE;
5-FLUORO-(-)-L-2',3'-DIDEOXY-3'-THIACYTIDINE;
(-)-BETA-2',3'-DIDEOXY-5-FLUORO-3'-THIACYTIDINE;
EMTRICITABINE;
EMTRIVA |
| ChEMBL | CHEMBL885 |
| DrugBank | DB00879 |
| ZINC | ZINC000003629271
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| PDB chain | 2no6 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 R93 |
| 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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