Structure of PDB 1f0s Chain A Binding Site BS02 |
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| Ligand ID | PR2 |
| InChI | InChI=1S/C19H17N5O3S2/c25-19-14(23-29(26,27)18-9-15-17(28-18)2-1-5-21-15)4-7-24(19)11-13-8-12-3-6-20-10-16(12)22-13/h1-3,5-6,8-10,14,22-23H,4,7,11H2/t14-/m0/s1 |
| InChIKey | PLXOQMHGHDZMSX-AWEZNQCLSA-N |
| SMILES | | Software | SMILES |
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| OpenEye OEToolkits 1.5.0 | c1cc2c(cc(s2)S(=O)(=O)NC3CCN(C3=O)Cc4cc5ccncc5[nH]4)nc1 | | CACTVS 3.341 | O=C1[C@H](CCN1Cc2[nH]c3cnccc3c2)N[S](=O)(=O)c4sc5cccnc5c4 | | ACDLabs 10.04 | O=C3N(Cc2cc1ccncc1n2)CCC3NS(=O)(=O)c5sc4cccnc4c5 | | OpenEye OEToolkits 1.5.0 | c1cc2c(cc(s2)S(=O)(=O)N[C@H]3CCN(C3=O)Cc4cc5ccncc5[nH]4)nc1 | | CACTVS 3.341 | O=C1[CH](CCN1Cc2[nH]c3cnccc3c2)N[S](=O)(=O)c4sc5cccnc5c4 |
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| Formula | C19 H17 N5 O3 S2 |
| Name | THIENO[3,2-B]PYRIDINE-2-SULFONIC ACID [2-OXO-1-(1H-PYRROLO[2,3-C]PYRIDIN-2-YLMETHYL)-PYRROLIDIN-3-YL]-AMIDE;
RPR208707 |
| ChEMBL | CHEMBL1235423 |
| DrugBank | DB08426 |
| ZINC | ZINC000003815573
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| PDB chain | 1f0s Chain A Residue 401
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