BioLiP

PDB

BioLiP

PDB CCD ID:

AF0

Number of entries in BioLiP:

Chemical formula:

C20 H20 F4 N2 O3 S

InChI:

InChI=1S/C20H20F4N2O3S/c1-3-8-26-15-6-5-13(9-12(15)4-7-16(26)27)25-30(28,29)10-14-19(23)17(21)11(2)18(22)20(14)24/h5-6,9,25H,3-4,7-8,10H2,1-2H3

InChIKey:

RHRMCQAKLLGSMI-UHFFFAOYSA-N

SMILES:

Software	SMILES
ACDLabs 12.01	c1(c(c(c(c(c1F)F)C)F)F)CS(Nc3cc2CCC(N(CCC)c2cc3)=O)(=O)=O
CACTVS 3.385	CCCN1C(=O)CCc2cc(N[S](=O)(=O)Cc3c(F)c(F)c(C)c(F)c3F)ccc12
OpenEye OEToolkits 2.0.6	CCCN1c2ccc(cc2CCC1=O)NS(=O)(=O)Cc3c(c(c(c(c3F)F)C)F)F

Name:

N-(2-oxo-1-propyl-1,2,3,4-tetrahydroquinolin-6-yl)-1-(2,3,5,6-tetrafluoro-4-methylphenyl)methanesulfonamide;
AMF4

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).