BioLiP

PDB

BioLiP

PDB CCD ID:

0VM

Number of entries in BioLiP:

Chemical formula:

C20 H12 F3 N5 O

InChI:

InChI=1S/C20H12F3N5O/c21-20(22,23)15-2-1-9-25-18(15)29-14-6-4-13(5-7-14)26-19-27-16-8-3-12(11-24)10-17(16)28-19/h1-10H,(H2,26,27,28)

InChIKey:

GAHCTGQCJXQYNK-UHFFFAOYSA-N

SMILES:

Software	SMILES
ACDLabs 12.01	FC(F)(F)c4cccnc4Oc1ccc(cc1)Nc3nc2ccc(C#N)cc2n3
CACTVS 3.370	FC(F)(F)c1cccnc1Oc2ccc(Nc3[nH]c4cc(ccc4n3)C#N)cc2
OpenEye OEToolkits 1.7.6	c1cc(c(nc1)Oc2ccc(cc2)Nc3[nH]c4cc(ccc4n3)C#N)C(F)(F)F

Name:

2-[(4-{[3-(trifluoromethyl)pyridin-2-yl]oxy}phenyl)amino]-1H-benzimidazole-6-carbonitrile

ChEMBL:

CHEMBL2071607

ZINC:

ZINC000084671611

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).