Structure of PDB 3hp1 Chain A Binding Site BS02 |
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| Ligand ID | LLT |
| InChI | InChI=1S/C10H14N2O5/c1-5-3-12(10(16)11-9(5)15)8-2-6(14)7(4-13)17-8/h3,6-8,13-14H,2,4H2,1H3,(H,11,15,16)/t6-,7+,8+/m1/s1 |
| InChIKey | IQFYYKKMVGJFEH-CSMHCCOUSA-N |
| SMILES | | Software | SMILES |
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| OpenEye OEToolkits 1.5.0 | CC1=CN(C(=O)NC1=O)C2CC(C(O2)CO)O | | CACTVS 3.341 | CC1=CN([CH]2C[CH](O)[CH](CO)O2)C(=O)NC1=O | | ACDLabs 10.04 | O=C1NC(=O)N(C=C1C)C2OC(C(O)C2)CO | | CACTVS 3.341 | CC1=CN([C@@H]2C[C@@H](O)[C@H](CO)O2)C(=O)NC1=O | | OpenEye OEToolkits 1.5.0 | CC1=CN(C(=O)NC1=O)[C@@H]2C[C@H]([C@@H](O2)CO)O |
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| Formula | C10 H14 N2 O5 |
| Name | L-deoxythymidine;
L-thymidine;
beta-L-thymidine;
L-dT;
2'-deoxy-L-thymidine;
1-(2-deoxy-beta-L-erythro-pentofuranosyl)-5-methylpyrimidine-2,4(1H,3H)-dione |
| ChEMBL | CHEMBL374731 |
| DrugBank | DB01265 |
| ZINC | ZINC000000002159
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| PDB chain | 3hp1 Chain A Residue 401
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| Catalytic site (original residue number in PDB) |
E53 R128 |
| Catalytic site (residue number reindexed from 1) |
E34 R94 |
| 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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