Structure of PDB 8ooj Chain B Binding Site BS02 |
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| Ligand ID | VVC |
| InChI | InChI=1S/C11H13N3O4/c1-2-11(6-15)7(16)5-9(18-11)14-4-3-8(12)13-10(14)17/h1,3-4,7,9,15-16H,5-6H2,(H2,12,13,17)/t7-,9+,11+/m0/s1 |
| InChIKey | MSPJPGIGNWYLAC-JVUFJMBOSA-N |
| SMILES | | Software | SMILES |
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| CACTVS 3.385 | NC1=NC(=O)N(C=C1)[C@H]2C[C@H](O)[C@@](CO)(O2)C#C | | OpenEye OEToolkits 2.0.7 | C#C[C@]1([C@H](C[C@@H](O1)N2C=CC(=NC2=O)N)O)CO | | CACTVS 3.385 | NC1=NC(=O)N(C=C1)[CH]2C[CH](O)[C](CO)(O2)C#C | | OpenEye OEToolkits 2.0.7 | C#CC1(C(CC(O1)N2C=CC(=NC2=O)N)O)CO |
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| Formula | C11 H13 N3 O4 |
| Name | 4-azanyl-1-[(2~{R},4~{S},5~{R})-5-ethynyl-5-(hydroxymethyl)-4-oxidanyl-oxolan-2-yl]pyrimidin-2-one |
| ChEMBL | CHEMBL322215 |
| DrugBank | |
| ZINC | ZINC000003993852
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| PDB chain | 8ooj Chain B Residue 302
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