| PDB CCD ID: | 701 |
| Number of entries in BioLiP: | 2 |
| Chemical formula: | C18 H24 Cl N3 O5 S2 |
| InChI: | InChI=1S/C18H24ClN3O5S2/c1-12(15-3-4-16(19)28-15)11-29(25,26)20-14-5-6-22(18(14)24)13(2)17(23)21-7-9-27-10-8-21/h3-4,11,13-14,20H,5-10H2,1-2H3/b12-11+/t13-,14-/m0/s1 |
| InChIKey: | YMJHMJLNQLVUAV-GHYUOPHCSA-N |
| SMILES: | | Software | SMILES |
|---|
| ACDLabs 10.04 | Clc3sc(/C(=C/S(=O)(=O)NC2C(=O)N(C(C(=O)N1CCOCC1)C)CC2)C)cc3 | | CACTVS 3.341 | C[CH](N1CC[CH](N[S](=O)(=O)C=C(C)c2sc(Cl)cc2)C1=O)C(=O)N3CCOCC3 | | OpenEye OEToolkits 1.5.0 | C[C@@H](C(=O)N1CCOCC1)N2CC[C@@H](C2=O)NS(=O)(=O)\C=C(/C)\c3ccc(s3)Cl | | CACTVS 3.341 | C[C@H](N1CC[C@H](N[S](=O)(=O)/C=C(C)/c2sc(Cl)cc2)C1=O)C(=O)N3CCOCC3 | | OpenEye OEToolkits 1.5.0 | CC(C(=O)N1CCOCC1)N2CCC(C2=O)NS(=O)(=O)C=C(C)c3ccc(s3)Cl |
|
| Name: | (2R)-2-(5-CHLORO-2-THIENYL)-N-{(3S)-1-[(1S)-1-METHYL-2-MORPHOLIN-4-YL-2-OXOETHYL]-2-OXOPYRROLIDIN-3-YL}PROPENE-1-SULFONAMIDE |
| ChEMBL: | CHEMBL391640 |
| DrugBank: | DB07211 |
| ZINC: | ZINC000016052246 |
