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BioLiP

PDB CCD ID: B34
Number of entries in BioLiP: 2
Chemical formula: C21 H20 N2 O4 S
InChI: InChI=1S/C21H20N2O4S/c1-13(2)19-20(24)17(21(25)23(19)12-14-8-4-3-5-9-14)18-15-10-6-7-11-16(15)28(26,27)22-18/h3-11,13,19,24H,12H2,1-2H3/t19-/m0/s1
InChIKey: XKOAFAIRGVAHRA-IBGZPJMESA-N
SMILES:
SoftwareSMILES
CACTVS 3.341CC(C)[C@@H]1N(Cc2ccccc2)C(=O)C(=C1O)C3=N[S](=O)(=O)c4ccccc34
ACDLabs 10.04O=C4N(Cc1ccccc1)C(C(O)=C4C3=NS(=O)(=O)c2ccccc23)C(C)C
OpenEye OEToolkits 1.5.0CC(C)C1C(=C(C(=O)N1Cc2ccccc2)C3=NS(=O)(=O)c4c3cccc4)O
OpenEye OEToolkits 1.5.0CC(C)[C@H]1C(=C(C(=O)N1Cc2ccccc2)C3=NS(=O)(=O)c4c3cccc4)O
CACTVS 3.341CC(C)[CH]1N(Cc2ccccc2)C(=O)C(=C1O)C3=N[S](=O)(=O)c4ccccc34
Name:(5S)-1-benzyl-3-(1,1-dioxido-1,2-benzisothiazol-3-yl)-4-hydroxy-5-(1-methylethyl)-1,5-dihydro-2H-pyrrol-2-one
ChEMBL: CHEMBL518647
DrugBank: DB07414
ZINC: ZINC000100035503
Reference:
  • Chengxin Zhang, Xi Zhang, Peter L Freddolino, and Yang Zhang. BioLiP2: an updated structure database for biologically relevent ligand-protein interactions, Nucleic Acids Research, gkad630 (2023).
  • Jianyi Yang, Ambrish Roy, and Yang Zhang. BioLiP: a semi-manually curated database for biologically relevant ligand-protein interactions, Nucleic Acids Research, 41: D1096-D1103 (2013) (download the PDF file).

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