BioLiP

PDB

BioLiP

PDB CCD ID:

UTK

Number of entries in BioLiP:

Chemical formula:

C19 H11 F4 N3 O3

InChI:

InChI=1S/C19H11F4N3O3/c1-10-4-2-3-5-14(10)29-15-7-13(12(20)6-11(15)9-24)26-17(27)8-16(19(21,22)23)25-18(26)28/h2-8H,1H3,(H,25,28)

InChIKey:

QAJPTKHORNTZSQ-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	Cc1ccccc1Oc2cc(N3C(=O)NC(=CC3=O)C(F)(F)F)c(F)cc2C#N
OpenEye OEToolkits 2.0.7	Cc1ccccc1Oc2cc(c(cc2C#N)F)N3C(=O)C=C(NC3=O)C(F)(F)F

Name:

4-[2,4-bis(oxidanylidene)-6-(trifluoromethyl)-1H-pyrimidin-3-yl]-5-fluoranyl-2-(2-methylphenoxy)benzenecarbonitrile;
4-[2,4-bis(oxidanylidene)-6-(trifluoromethyl)-1~{H}-pyrimidin-3-yl]-5-fluoranyl-2-(2-methylphenoxy)benzenecarbonitrile

ChEMBL:

CHEMBL5220817

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).