Structure of PDB 1f0r Chain A Binding Site BS02 |
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| Ligand ID | 815 |
| InChI | InChI=1S/C21H19N5O3S2/c22-20-15-10-13(3-4-14(15)5-8-24-20)12-26-9-6-16(21(26)27)25-31(28,29)19-11-17-18(30-19)2-1-7-23-17/h1-5,7-8,10-11,16,25H,6,9,12H2,(H2,22,24)/t16-/m0/s1 |
| InChIKey | NVKDOURNRJCKJE-INIZCTEOSA-N |
| SMILES | | Software | SMILES |
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| OpenEye OEToolkits 1.5.0 | c1cc2c(cc(s2)S(=O)(=O)N[C@H]3CCN(C3=O)Cc4ccc5ccnc(c5c4)N)nc1 | | CACTVS 3.341 | Nc1nccc2ccc(CN3CC[CH](N[S](=O)(=O)c4sc5cccnc5c4)C3=O)cc12 | | CACTVS 3.341 | Nc1nccc2ccc(CN3CC[C@H](N[S](=O)(=O)c4sc5cccnc5c4)C3=O)cc12 | | OpenEye OEToolkits 1.5.0 | c1cc2c(cc(s2)S(=O)(=O)NC3CCN(C3=O)Cc4ccc5ccnc(c5c4)N)nc1 | | ACDLabs 10.04 | O=C3N(Cc2cc1c(nccc1cc2)N)CCC3NS(=O)(=O)c5sc4cccnc4c5 |
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| Formula | C21 H19 N5 O3 S2 |
| Name | THIENO[3,2-B]PYRIDINE-2-SULFONIC ACID [1-(1-AMINO-ISOQUINOLIN-7-YLMETHYL)-2-OXO-PYRROLDIN-3-YL]-AMIDE;
RPR208815 |
| ChEMBL | CHEMBL316053 |
| DrugBank | DB07261 |
| ZINC | ZINC000018275342
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| PDB chain | 1f0r Chain A Residue 401
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