BioLiP

PDB

BioLiP

PDB CCD ID:

TQW

Number of entries in BioLiP:

Chemical formula:

C17 H17 N O4 S

InChI:

InChI=1S/C17H17NO4S/c1-22-15-6-9-17-14(11-15)3-2-10-18(17)23(20,21)16-7-4-13(12-19)5-8-16/h4-9,11-12H,2-3,10H2,1H3

InChIKey:

JWWDOSUXWBDNPH-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	COc1ccc2c(c1)CCCN2S(=O)(=O)c3ccc(cc3)C=O
CACTVS 3.385	COc1ccc2N(CCCc2c1)[S](=O)(=O)c3ccc(C=O)cc3

Name:

4-[(6-methoxy-3,4-dihydro-2~{H}-quinolin-1-yl)sulfonyl]benzaldehyde

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).