SEQ2FUN

BioLiP

PDB CCD ID: A1BGL
Number of entries in BioLiP: 4
Chemical formula: C21 H22 N4 O3 S
InChI: InChI=1S/C21H22N4O3S/c1-29(27,28)20-8-7-15(25-12-10-22-11-13-25)14-19(20)24-21(26)17-4-2-6-18-16(17)5-3-9-23-18/h2-9,14,22H,10-13H2,1H3,(H,24,26)
InChIKey: FYNLNQWOIBMINH-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 3.1.0.0CS(=O)(=O)c1ccc(cc1NC(=O)c2cccc3c2cccn3)N4CCNCC4
CACTVS 3.385C[S](=O)(=O)c1ccc(cc1NC(=O)c2cccc3ncccc23)N4CCNCC4
ACDLabs 14.52CS(=O)(=O)c1ccc(cc1NC(=O)c1cccc2ncccc21)N1CCNCC1
Name:N-[2-(methanesulfonyl)-5-(piperazin-1-yl)phenyl]quinoline-5-carboxamide
ChEMBL: CHEMBL5605395
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).