BioLiP

PDB

BioLiP

PDB CCD ID:

A1C

Number of entries in BioLiP:

Chemical formula:

C20 H23 Cl N2 O3 S

InChI:

InChI=1S/C20H23ClN2O3S/c1-3-10-23-19-8-7-17(12-16(19)6-9-20(23)24)22-27(25,26)13-15-5-4-14(2)18(21)11-15/h4-5,7-8,11-12,22H,3,6,9-10,13H2,1-2H3

InChIKey:

DWKDMDLAHXJIMH-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CCCN1C(=O)CCc2cc(N[S](=O)(=O)Cc3ccc(C)c(Cl)c3)ccc12
ACDLabs 12.01	c1(cc(Cl)c(C)cc1)CS(Nc3cc2CCC(N(CCC)c2cc3)=O)(=O)=O
OpenEye OEToolkits 2.0.6	CCCN1c2ccc(cc2CCC1=O)NS(=O)(=O)Cc3ccc(c(c3)Cl)C

Name:

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

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).