BioLiP

PDB

BioLiP

PDB CCD ID:

UEJ

Number of entries in BioLiP:

Chemical formula:

C33 H25 F N6 O5 S

InChI:

InChI=1S/C33H25FN6O5S/c1-17(41)36-26-15-19(12-13-35-26)29-28(38-33(39-29)46-2)18-6-5-7-20(14-18)37-30(43)27-23(25(42)11-10-24(27)34)16-40-31(44)21-8-3-4-9-22(21)32(40)45/h3-15,42H,16H2,1-2H3,(H,37,43)(H,38,39)(H,35,36,41)

InChIKey:

HPMLKUVOVSVMID-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	CC(=O)Nc1cc(ccn1)c2c(nc([nH]2)SC)c3cccc(c3)NC(=O)c4c(ccc(c4CN5C(=O)c6ccccc6C5=O)O)F
CACTVS 3.385	CSc1[nH]c(c2ccnc(NC(C)=O)c2)c(n1)c3cccc(NC(=O)c4c(F)ccc(O)c4CN5C(=O)c6ccccc6C5=O)c3
ACDLabs 12.01	c6ccc5C(=O)N(Cc4c(ccc(F)c4C(=O)Nc3cccc(c2c(c1cc(NC(C)=O)ncc1)nc(n2)SC)c3)O)C(c5c6)=O

Name:

N-(3-{5-[2-(acetylamino)pyridin-4-yl]-2-(methylsulfanyl)-1H-imidazol-4-yl}phenyl)-2-[(1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)methyl]-6-fluoro-3-hydroxybenzamide

ChEMBL:

CHEMBL5183286

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).