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BioLiP

PDB CCD ID: 87P
Number of entries in BioLiP: 1
Chemical formula: C22 H22 N2 O4 S
InChI: InChI=1S/C22H22N2O4S/c1-14-21-17(9-6-10-19(21)25)22(23-14)18-13-15(24-29(2,26)27)11-12-20(18)28-16-7-4-3-5-8-16/h3-5,7-8,11-13,23-24H,6,9-10H2,1-2H3
InChIKey: GZFJPALDEYOFHA-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01c1cc(c(cc1NS(C)(=O)=O)c2nc(c3c2CCCC3=O)C)Oc4ccccc4
OpenEye OEToolkits 2.0.6Cc1c2c(c([nH]1)c3cc(ccc3Oc4ccccc4)NS(=O)(=O)C)CCCC2=O
CACTVS 3.385Cc1[nH]c(c2CCCC(=O)c12)c3cc(N[S](C)(=O)=O)ccc3Oc4ccccc4
Name:N-[3-(3-methyl-4-oxo-4,5,6,7-tetrahydro-2H-isoindol-1-yl)-4-phenoxyphenyl]methanesulfonamide
ChEMBL: CHEMBL4063051
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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