BioLiP

PDB

BioLiP

PDB CCD ID:

UUQ

Number of entries in BioLiP:

Chemical formula:

C23 H14 F3 N3 O3

InChI:

InChI=1S/C23H14F3N3O3/c1-13-6-2-5-9-18(13)32-19-10-17(15-8-4-3-7-14(15)16(19)12-27)29-21(30)11-20(23(24,25)26)28-22(29)31/h2-11H,1H3,(H,28,31)

InChIKey:

JBKRLZPXWNTYBD-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	Cc1ccccc1Oc2cc(N3C(=O)NC(=CC3=O)C(F)(F)F)c4ccccc4c2C#N
OpenEye OEToolkits 2.0.7	Cc1ccccc1Oc2cc(c3ccccc3c2C#N)N4C(=O)C=C(NC4=O)C(F)(F)F

Name:

4-[2,4-bis(oxidanylidene)-6-(trifluoromethyl)-1H-pyrimidin-3-yl]-2-(2-methylphenoxy)naphthalene-1-carbonitrile;
4-[2,4-bis(oxidanylidene)-6-(trifluoromethyl)-1~{H}-pyrimidin-3-yl]-2-(2-methylphenoxy)naphthalene-1-carbonitrile

ChEMBL:

CHEMBL5219349

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).