| PDB CCD ID: | RRR |
| Number of entries in BioLiP: | 1 |
| Chemical formula: | C18 H17 Cl N4 O3 S2 |
| InChI: | InChI=1S/C18H17ClN4O3S2/c19-17-2-1-15(27-17)4-8-28(25,26)23-7-6-22(18(24)12-23)11-14-9-13-10-20-5-3-16(13)21-14/h1-5,8-10,21H,6-7,11-12H2/b8-4+ |
| InChIKey: | PLWVUIRWJVKSSD-XBXARRHUSA-N |
| SMILES: | | Software | SMILES |
|---|
| ACDLabs 10.04 | Clc4sc(/C=C/S(=O)(=O)N3CC(=O)N(Cc2cc1cnccc1n2)CC3)cc4 | | OpenEye OEToolkits 1.5.0 | c1cc(sc1\C=C\S(=O)(=O)[N@]2CCN(C(=O)C2)Cc3cc4cnccc4[nH]3)Cl | | CACTVS 3.341 | Clc1sc(cc1)C=C[S](=O)(=O)N2CCN(Cc3[nH]c4ccncc4c3)C(=O)C2 | | CACTVS 3.341 | Clc1sc(cc1)/C=C/[S](=O)(=O)N2CCN(Cc3[nH]c4ccncc4c3)C(=O)C2 | | OpenEye OEToolkits 1.5.0 | c1cc(sc1C=CS(=O)(=O)N2CCN(C(=O)C2)Cc3cc4cnccc4[nH]3)Cl |
|
| Name: | 4-{[(E)-2-(5-CHLOROTHIEN-2-YL)VINYL]SULFONYL}-1-(1H-PYRROLO[3,2-C]PYRIDIN-2-YLMETHYL)PIPERAZIN-2-ONE |
| DrugBank: | DB08488 |
| ZINC: | ZINC000006183120 |
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