Structure of PDB 2no9 Chain B Binding Site BS02 |
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| Ligand ID | LTT |
| InChI | InChI=1S/C8H11N3O4/c9-5-1-2-11(8(13)10-5)6-4-14-7(3-12)15-6/h1-2,6-7,12H,3-4H2,(H2,9,10,13)/t6-,7-/m0/s1 |
| InChIKey | RXRGZNYSEHTMHC-BQBZGAKWSA-N |
| SMILES | | Software | SMILES |
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| OpenEye OEToolkits 1.5.0 | C1C(OC(O1)CO)N2C=CC(=NC2=O)N | | ACDLabs 10.04 | O=C1N=C(N)C=CN1C2OC(OC2)CO | | OpenEye OEToolkits 1.5.0 | C1[C@H](O[C@H](O1)CO)N2C=CC(=NC2=O)N | | CACTVS 3.341 | NC1=NC(=O)N(C=C1)[C@@H]2CO[C@H](CO)O2 | | CACTVS 3.341 | NC1=NC(=O)N(C=C1)[CH]2CO[CH](CO)O2 |
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| Formula | C8 H11 N3 O4 |
| Name | 4-AMINO-1-[(2S,4S)-2-(HYDROXYMETHYL)-1,3-DIOXOLAN-4-YL]PYRIMIDIN-2(1H)-ONE;
(-)-L-2',3'-DIDEOXY-3'-OXACYTIDINE;
TROXACITABINE;
TROXATYL |
| ChEMBL | CHEMBL359164 |
| DrugBank | DB04961 |
| ZINC | ZINC000001642845
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| PDB chain | 2no9 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 R95 |
| 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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