BioLiP

PDB

BioLiP

PDB CCD ID:

WHU

Number of entries in BioLiP:

Chemical formula:

C18 H11 Br Cl2 F N5 O2

InChI:

InChI=1S/C18H11BrCl2FN5O2/c19-12-2-1-9(7-25-17(28)14-16(21)27-18(24)26-14)13(22)15(12)29-11-4-8(6-23)3-10(20)5-11/h1-5H,7H2,(H,25,28)(H3,24,26,27)

InChIKey:

IZRLYEGHBQTAFO-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.9.2	c1cc(c(c(c1CNC(=O)c2c(nc([nH]2)N)Cl)F)Oc3cc(cc(c3)Cl)C#N)Br
CACTVS 3.385	Nc1[nH]c(c(Cl)n1)C(=O)NCc2ccc(Br)c(Oc3cc(Cl)cc(c3)C#N)c2F
ACDLabs 12.01	O=C(c1c(Cl)nc(N)n1)NCc3ccc(Br)c(Oc2cc(C#N)cc(Cl)c2)c3F

Name:

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

ChEMBL:

CHEMBL2180972

ZINC:

ZINC000095574040

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).