SEQ2FUN

BioLiP

PDB CCD ID: UGQ
Number of entries in BioLiP: 1
Chemical formula: C16 H17 N O2 S
InChI: InChI=1S/C16H17NO2S/c1-13-6-8-16(9-7-13)20(18,19)17-11-10-14-4-2-3-5-15(14)12-17/h2-9H,10-12H2,1H3
InChIKey: ABXZGZXVLBYJDK-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385Cc1ccc(cc1)[S](=O)(=O)N2CCc3ccccc3C2
OpenEye OEToolkits 2.0.7Cc1ccc(cc1)S(=O)(=O)N2CCc3ccccc3C2
Name:2-(4-methylphenyl)sulfonyl-3,4-dihydro-1~{H}-isoquinoline
ChEMBL: CHEMBL1327868
ZINC: ZINC000000029422
Reference:
  • Chengxin Zhang, Xi Zhang, Lydia 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).