BioLiP

PDB

BioLiP

PDB CCD ID:

A1IC9

Number of entries in BioLiP:

Chemical formula:

C16 H12 F3 N O3

InChI:

InChI=1S/C16H12F3NO3/c17-16(18,19)14-8-4-2-6-12(14)10-23-20-9-11-5-1-3-7-13(11)15(21)22/h1-9H,10H2,(H,21,22)/b20-9+

InChIKey:

ADUIAKGKEUWNAN-AWQFTUOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	OC(=O)c1ccccc1/C=N/OCc2ccccc2C(F)(F)F
CACTVS 3.385	OC(=O)c1ccccc1C=NOCc2ccccc2C(F)(F)F
OpenEye OEToolkits 2.0.7	c1ccc(c(c1)CO/N=C/c2ccccc2C(=O)O)C(F)(F)F
OpenEye OEToolkits 2.0.7	c1ccc(c(c1)CON=Cc2ccccc2C(=O)O)C(F)(F)F

Name:

2-[(~{E})-[2-(trifluoromethyl)phenyl]methoxyiminomethyl]benzoic acid

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).