BioLiP

PDB

BioLiP

PDB CCD ID:

9J7

Number of entries in BioLiP:

Chemical formula:

C20 H22 F2 N2 O3 S

InChI:

InChI=1S/C20H22F2N2O3S/c1-3-10-24-17-8-7-16(11-14(17)6-9-18(24)25)23-28(26,27)12-15-5-4-13(2)19(21)20(15)22/h4-5,7-8,11,23H,3,6,9-10,12H2,1-2H3

InChIKey:

ALRQVTHBKYJOCS-UHFFFAOYSA-N

SMILES:

Software	SMILES
ACDLabs 12.01	c1(c(c(F)c(C)cc1)F)CS(Nc3cc2CCC(N(CCC)c2cc3)=O)(=O)=O
CACTVS 3.385	CCCN1C(=O)CCc2cc(N[S](=O)(=O)Cc3ccc(C)c(F)c3F)ccc12
OpenEye OEToolkits 2.0.6	CCCN1c2ccc(cc2CCC1=O)NS(=O)(=O)Cc3ccc(c(c3F)F)C

Name:

1-(2,3-difluoro-4-methylphenyl)-N-(2-oxo-1-propyl-1,2,3,4-tetrahydroquinolin-6-yl)methanesulfonamide;
AMF2alpha

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).