BioLiP

PDB

BioLiP

PDB CCD ID:

ZOG

Number of entries in BioLiP:

Chemical formula:

C21 H21 F2 N O5 S

InChI:

InChI=1S/C21H21F2NO5S/c22-18-6-3-16(13-19(18)23)14-9-11-24(12-10-14)30(28,29)17-4-1-15(2-5-17)20(25)7-8-21(26)27/h1-6,13-14H,7-12H2,(H,26,27)

InChIKey:

MCLQTWVCUVNNQM-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	c1cc(ccc1C(=O)CCC(=O)O)S(=O)(=O)N2CCC(CC2)c3ccc(c(c3)F)F
CACTVS 3.385	OC(=O)CCC(=O)c1ccc(cc1)[S](=O)(=O)N2CCC(CC2)c3ccc(F)c(F)c3
ACDLabs 12.01	O=S(=O)(c1ccc(cc1)C(=O)CCC(=O)O)N1CCC(CC1)c1ccc(F)c(F)c1

Name:

4-{4-[4-(3,4-difluorophenyl)piperidine-1-sulfonyl]phenyl}-4-oxobutanoic acid

ChEMBL:

CHEMBL5276559

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).