Structure of PDB 5tbv Chain A Binding Site BS01 |
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| Ligand ID | TBN |
| InChI | InChI=1S/C11H14N4O4/c12-9-5-1-2-15(10(5)14-4-13-9)11-8(18)7(17)6(3-16)19-11/h1-2,4,6-8,11,16-18H,3H2,(H2,12,13,14)/t6-,7-,8-,11-/m1/s1 |
| InChIKey | HDZZVAMISRMYHH-KCGFPETGSA-N |
| SMILES | | Software | SMILES |
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| OpenEye OEToolkits 1.5.0 | c1cn(c2c1c(ncn2)N)C3C(C(C(O3)CO)O)O | | CACTVS 3.341 | Nc1ncnc2n(ccc12)[CH]3O[CH](CO)[CH](O)[CH]3O | | OpenEye OEToolkits 1.5.0 | c1cn(c2c1c(ncn2)N)[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O | | CACTVS 3.341 | Nc1ncnc2n(ccc12)[C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O | | ACDLabs 10.04 | OCC3OC(n2ccc1c(ncnc12)N)C(O)C3O |
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| Formula | C11 H14 N4 O4 |
| Name | '2-(4-AMINO-PYRROLO[2,3-D]PYRIMIDIN-7-YL)-5-HYDROXYMETHYL-TETRAHYDRO-FURAN-3,4-DIOL;
7-DEAZAADENOSINE |
| ChEMBL | CHEMBL267099 |
| DrugBank | DB03172 |
| ZINC | ZINC000003832269
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| PDB chain | 5tbv Chain A Residue 301
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