Structure of PDB 3mhi Chain A Binding Site BS03 |
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| Ligand ID | J90 |
| InChI | InChI=1S/C11H11N5O5S/c12-22(20,21)8-3-1-7(2-4-8)5-13-10-9(16(18)19)11(17)15-6-14-10/h1-4,6H,5H2,(H2,12,20,21)(H2,13,14,15,17) |
| InChIKey | OFSBPMITNGFAFH-UHFFFAOYSA-N |
| SMILES | | Software | SMILES |
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| CACTVS 3.370 | N[S](=O)(=O)c1ccc(CNC2=C(C(=O)NC=N2)[N+]([O-])=O)cc1 | | ACDLabs 12.01 | O=[N+]([O-])C1=C(N=CNC1=O)NCc2ccc(cc2)S(=O)(=O)N | | OpenEye OEToolkits 1.7.0 | c1cc(ccc1CNC2=C(C(=O)NC=N2)[N+](=O)[O-])S(=O)(=O)N |
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| Formula | C11 H11 N5 O5 S |
| Name | 4-{[(5-nitro-6-oxo-1,6-dihydropyrimidin-4-yl)amino]methyl}benzenesulfonamide;
4-{[(5-nitro-6-oxo-1,6-dihydro-4-pyrimidinyl)amino]methyl}benzenesulfonamide |
| ChEMBL | CHEMBL1233732 |
| DrugBank | |
| ZINC | ZINC000058649836
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| PDB chain | 3mhi Chain A Residue 264
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