Structure of PDB 6hwr Chain A Binding Site BS03 |
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| Ligand ID | H1Q |
| InChI | InChI=1S/C10H12N5O4.H2O.6O.2V/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(18)6(17)4(1-16)19-10;;;;;;;;;/h2-4,6-7,10,17-18H,1H2,(H2,11,12,13);1H2;;;;;;;;/q-1;;;5*-1;2*+1/p-1/t4-,6-,7-,10?;;;;;;;;;/m1........./s1 |
| InChIKey | SCTBHSLYHREHHB-OUJHSJFHSA-M |
| SMILES | | Software | SMILES |
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| OpenEye OEToolkits 2.0.6 | c1nc(c2c(n1)n(cn2)C3C(C(C(O3)CO[V]([O-])([O-])O[V](O)([O-])([O-])[O-])O)O)N | | CACTVS 3.385 | Nc1ncnc2n(cnc12)[CH]3O[CH](CO[V]([O-])([O-])O[V](O)([O-])([O-])[O-])[CH](O)[CH]3O | | CACTVS 3.385 | Nc1ncnc2n(cnc12)[C@H]3O[C@H](CO[V]([O-])([O-])O[V](O)([O-])([O-])[O-])[C@@H](O)[C@H]3O | | OpenEye OEToolkits 2.0.6 | c1nc(c2c(n1)n(cn2)[C@@H]3[C@@H]([C@@H]([C@H](O3)CO[V]([O-])([O-])O[V](O)([O-])([O-])[O-])O)O)N |
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| Formula | C10 H13 N5 O11 V2 |
| Name | adenosine divanadate |
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| PDB chain | 6hwr Chain A Residue 527
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