BioLiP

PDB

BioLiP

PDB CCD ID:

A1CAA

Number of entries in BioLiP:

Chemical formula:

C17 H10 F2 N2 O3 S

InChI:

InChI=1S/C17H10F2N2O3S/c1-25(23,24)16-3-2-9(8-20)4-11(16)13-7-15(22)17-12(19)5-10(18)6-14(17)21-13/h2-7H,1H3,(H,21,22)

InChIKey:

RBUBBZVQPHSZEZ-UHFFFAOYSA-N

SMILES:

Software	SMILES
ACDLabs 14.52	CS(=O)(=O)c1ccc(C#N)cc1C1=CC(=O)c2c(cc(F)cc2F)N1
CACTVS 3.385	C[S](=O)(=O)c1ccc(cc1C2=CC(=O)c3c(F)cc(F)cc3N2)C#N
OpenEye OEToolkits 3.1.0.0	CS(=O)(=O)c1ccc(cc1C2=CC(=O)c3c(cc(cc3F)F)N2)C#N

Name:

(3P)-3-(5,7-difluoro-4-oxo-1,4-dihydroquinolin-2-yl)-4-(methanesulfonyl)benzonitrile

ChEMBL:

CHEMBL6068512

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).