BioLiP

PDB

BioLiP

PDB CCD ID:

TOV

Number of entries in BioLiP:

Chemical formula:

C24 H20 F N5 O3 S

InChI:

InChI=1S/C24H20FN5O3S/c1-13(31)27-20-11-15(8-9-26-20)22-21(29-24(30-22)34-2)14-4-3-5-16(10-14)28-23(33)18-12-17(32)6-7-19(18)25/h3-12,32H,1-2H3,(H,28,33)(H,29,30)(H,26,27,31)

InChIKey:

UEOPDLSNUIJOSR-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	CC(=O)Nc1cc(ccn1)c2c(nc([nH]2)SC)c3cccc(c3)NC(=O)c4cc(ccc4F)O
ACDLabs 12.01	O=C(c1cc(ccc1F)O)Nc4cccc(c3c(c2cc(NC(C)=O)ncc2)nc(n3)SC)c4
CACTVS 3.385	CSc1[nH]c(c2ccnc(NC(C)=O)c2)c(n1)c3cccc(NC(=O)c4cc(O)ccc4F)c3

Name:

N-(3-{5-[2-(acetylamino)pyridin-4-yl]-2-(methylsulfanyl)-1H-imidazol-4-yl}phenyl)-2-fluoro-5-hydroxybenzamide

ChEMBL:

CHEMBL5188250

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).