Structure of PDB 2jj8 Chain C Binding Site BS01 |
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| Ligand ID | AZZ |
| InChI | InChI=1S/C10H13N5O4/c1-5-3-15(10(18)12-9(5)17)8-2-6(13-14-11)7(4-16)19-8/h3,6-8,16H,2,4H2,1H3,(H,12,17,18)/t6-,7+,8+/m0/s1 |
| InChIKey | HBOMLICNUCNMMY-XLPZGREQSA-N |
| SMILES | | Software | SMILES |
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| ACDLabs 12.01 | O=C1NC(=O)N(C=C1C)C2OC(C(\N=[N+]=[N-])C2)CO | | OpenEye OEToolkits 1.7.6 | CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)CO)N=[N+]=[N-] | | CACTVS 3.370 | CC1=CN([CH]2C[CH](N=[N+]=[N-])[CH](CO)O2)C(=O)NC1=O | | OpenEye OEToolkits 1.7.6 | CC1=CN(C(=O)NC1=O)C2CC(C(O2)CO)N=[N+]=[N-] | | CACTVS 3.370 | CC1=CN([C@H]2C[C@H](N=[N+]=[N-])[C@@H](CO)O2)C(=O)NC1=O |
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| Formula | C10 H13 N5 O4 |
| Name | 3'-azido-3'-deoxythymidine;
Azidothymidine;
Zidovudine |
| ChEMBL | CHEMBL129 |
| DrugBank | DB00495 |
| ZINC | ZINC000003779042
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| PDB chain | 2jj8 Chain C Residue 1211
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| Catalytic site (original residue number in PDB) |
E52 R105 |
| Catalytic site (residue number reindexed from 1) |
E41 R94 |
| Enzyme Commision number |
2.7.1.145: deoxynucleoside kinase. |
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