BioLiP

PDB

BioLiP

PDB CCD ID:

EUR

Number of entries in BioLiP:

Chemical formula:

C19 H12 Cl3 F N4 O3

InChI:

InChI=1S/C19H12Cl3FN4O3/c20-11-3-9(6-24)4-12(5-11)30-17-13(21)2-1-10(15(17)23)7-25-19(29)16-18(22)27-14(8-28)26-16/h1-5,28H,7-8H2,(H,25,29)(H,26,27)

InChIKey:

AASNTQJUPFQRBO-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.9.2	c1cc(c(c(c1CNC(=O)c2c(nc([nH]2)CO)Cl)F)Oc3cc(cc(c3)Cl)C#N)Cl
CACTVS 3.385	OCc1[nH]c(C(=O)NCc2ccc(Cl)c(Oc3cc(Cl)cc(c3)C#N)c2F)c(Cl)n1
ACDLabs 12.01	Clc3nc(nc3C(=O)NCc2ccc(Cl)c(Oc1cc(C#N)cc(Cl)c1)c2F)CO

Name:

4-chloranyl-N-[[4-chloranyl-3-(3-chloranyl-5-cyano-phenoxy)-2-fluoranyl-phenyl]methyl]-2-(hydroxymethyl)-1H-imidazole-5-carboxamide

ChEMBL:

CHEMBL2180969

ZINC:

ZINC000095574585

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).