Structure of PDB 1f0t Chain A Binding Site BS02 |
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| Ligand ID | PR1 |
| InChI | InChI=1S/C19H19N5O4S2/c20-18(21)11-3-4-15(25)12(8-11)10-24-7-5-13(19(24)26)23-30(27,28)17-9-14-16(29-17)2-1-6-22-14/h1-4,6,8-9,13,23,25H,5,7,10H2,(H3,20,21)/t13-/m0/s1 |
| InChIKey | PQJGWYQPOHCEDO-ZDUSSCGKSA-N |
| SMILES | | Software | SMILES |
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| CACTVS 3.341 | NC(=N)c1ccc(O)c(CN2CC[CH](N[S](=O)(=O)c3sc4cccnc4c3)C2=O)c1 | | OpenEye OEToolkits 1.5.0 | c1cc2c(cc(s2)S(=O)(=O)NC3CCN(C3=O)Cc4cc(ccc4O)C(=N)N)nc1 | | ACDLabs 10.04 | O=C2N(Cc1cc(C(=[N@H])N)ccc1O)CCC2NS(=O)(=O)c4sc3cccnc3c4 | | OpenEye OEToolkits 1.5.0 | c1cc2c(cc(s2)S(=O)(=O)N[C@H]3CCN(C3=O)Cc4cc(ccc4O)C(=N)N)nc1 | | CACTVS 3.341 | NC(=N)c1ccc(O)c(CN2CC[C@H](N[S](=O)(=O)c3sc4cccnc4c3)C2=O)c1 |
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| Formula | C19 H19 N5 O4 S2 |
| Name | 4-HYDROXY-3-[2-OXO-3-(THIENO[3,2-B]PYRIDINE-2-SULFONYLAMINO)-PYRROLIDIN-1-YLMETHYL]-BENZAMIDINE;
RPR131247 |
| ChEMBL | CHEMBL330572 |
| DrugBank | DB02744 |
| ZINC | ZINC000003873901
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| PDB chain | 1f0t Chain A Residue 304
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