BioLiP

PDB

BioLiP

PDB CCD ID:

CXD

Number of entries in BioLiP:

Chemical formula:

C18 H10 Cl3 F N4 O2

InChI:

InChI=1S/C18H10Cl3FN4O2/c19-11-3-9(6-23)4-12(5-11)28-16-13(20)2-1-10(14(16)22)7-24-18(27)15-17(21)26-8-25-15/h1-5,8H,7H2,(H,24,27)(H,25,26)

InChIKey:

FCSGFPSBYUHMIF-UHFFFAOYSA-N

SMILES:

Software	SMILES
ACDLabs 12.01	O=C(NCc2ccc(Cl)c(Oc1cc(C#N)cc(Cl)c1)c2F)c3c(Cl)ncn3
OpenEye OEToolkits 1.9.2	c1cc(c(c(c1CNC(=O)c2c(nc[nH]2)Cl)F)Oc3cc(cc(c3)Cl)C#N)Cl
CACTVS 3.385	Fc1c(CNC(=O)c2[nH]cnc2Cl)ccc(Cl)c1Oc3cc(Cl)cc(c3)C#N

Name:

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

ChEMBL:

CHEMBL2180964

ZINC:

ZINC000095575912

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).