BioLiP

PDB

BioLiP

PDB CCD ID:

1W7

Number of entries in BioLiP:

Chemical formula:

C18 H20 N2 O3 S

InChI:

InChI=1S/C18H20N2O3S/c1-13-3-5-14(6-4-13)12-24(22,23)19-16-8-9-17-15(11-16)7-10-18(21)20(17)2/h3-6,8-9,11,19H,7,10,12H2,1-2H3

InChIKey:

JKRLUDGFPXLBQG-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.7.6	Cc1ccc(cc1)CS(=O)(=O)Nc2ccc3c(c2)CCC(=O)N3C
CACTVS 3.385	CN1C(=O)CCc2cc(N[S](=O)(=O)Cc3ccc(C)cc3)ccc12
ACDLabs 12.01	O=S(=O)(Nc1ccc2c(c1)CCC(=O)N2C)Cc3ccc(cc3)C

Name:

N-(1-methyl-2-oxo-1,2,3,4-tetrahydroquinolin-6-yl)-1-(4-methylphenyl)methanesulfonamide

ZINC:

ZINC000008962455

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).