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BioLiP

PDB CCD ID: ZMJ
Number of entries in BioLiP: 3
Chemical formula: C18 H18 N2 O3 S
InChI: InChI=1S/C18H18N2O3S/c1-3-24(22,23)19-14-8-6-7-13(11-14)17-12-20(2)18(21)16-10-5-4-9-15(16)17/h4-12,19H,3H2,1-2H3
InChIKey: QIEVBHRUPLMWFP-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CCS(=O)(=O)Nc1cccc(c1)C2=CN(C(=O)c3c2cccc3)C
ACDLabs 12.01CCS(=O)(=O)Nc1cccc(c1)C1=CN(C)C(=O)c2ccccc12
CACTVS 3.385CC[S](=O)(=O)Nc1cccc(c1)C2=CN(C)C(=O)c3ccccc23
Name:N-[3-(2-methyl-1-oxo-1,2-dihydroisoquinolin-4-yl)phenyl]ethanesulfonamide
ChEMBL: CHEMBL4227788
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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