BioLiP

PDB

BioLiP

PDB CCD ID:

A1BWA

Number of entries in BioLiP:

Chemical formula:

C24 H19 F2 N5 O2 S

InChI:

InChI=1S/C24H19F2N5O2S/c1-13(32)28-19-12-15(9-10-27-19)22-21(30-24(31-22)34-2)14-5-3-6-16(11-14)29-23(33)20-17(25)7-4-8-18(20)26/h3-12H,1-2H3,(H,29,33)(H,30,31)(H,27,28,32)

InChIKey:

XSGKACFQFCCIJV-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CSc1[nH]c(c2ccnc(NC(C)=O)c2)c(n1)c3cccc(NC(=O)c4c(F)cccc4F)c3
ACDLabs 14.52	CSc1nc(c2cc(NC(=O)c3c(F)cccc3F)ccc2)c([NH]1)c1ccnc(NC(C)=O)c1
OpenEye OEToolkits 3.1.0.0	CC(=O)Nc1cc(ccn1)c2c(nc([nH]2)SC)c3cccc(c3)NC(=O)c4c(cccc4F)F

Name:

N-{(3P)-3-[(4P)-5-(2-acetamidopyridin-4-yl)-2-(methylsulfanyl)-1H-imidazol-4-yl]phenyl}-2,6-difluorobenzamide

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).