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| Ligand ID | WJ5 |
| InChI | InChI=1S/C21H23Cl2N3O3S/c1-14-2-6-19(7-3-14)30(28,29)26-12-16-10-25(11-17(16)13-26)21(27)24-9-15-4-5-18(22)8-20(15)23/h2-8,16-17H,9-13H2,1H3,(H,24,27)/t16-,17+ |
| InChIKey | SCQXAOYLXUOAEA-CALCHBBNSA-N |
| SMILES | | Software | SMILES |
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| CACTVS 3.385 | Cc1ccc(cc1)[S](=O)(=O)N2C[CH]3CN(C[CH]3C2)C(=O)NCc4ccc(Cl)cc4Cl | | OpenEye OEToolkits 2.0.7 | Cc1ccc(cc1)S(=O)(=O)N2C[C@H]3CN(C[C@H]3C2)C(=O)NCc4ccc(cc4Cl)Cl | | CACTVS 3.385 | Cc1ccc(cc1)[S](=O)(=O)N2C[C@@H]3CN(C[C@@H]3C2)C(=O)NCc4ccc(Cl)cc4Cl | | OpenEye OEToolkits 2.0.7 | Cc1ccc(cc1)S(=O)(=O)N2CC3CN(CC3C2)C(=O)NCc4ccc(cc4Cl)Cl |
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| Formula | C21 H23 Cl2 N3 O3 S |
| Name | (3~{a}~{R},6~{a}~{S})-~{N}-[(2,4-dichlorophenyl)methyl]-5-(4-methylphenyl)sulfonyl-1,3,3~{a},4,6,6~{a}-hexahydropyrrolo[3,4-c]pyrrole-2-carboxamide;
1''-3'gc(etheno)ADPR |
| ChEMBL | |
| DrugBank | |
| ZINC |
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| PDB chain | 8qn0 Chain A Residue 601
[Download ligand structure]
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[View ligand structure]
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