BioLiP

PDB

BioLiP

PDB CCD ID:

BT9

Number of entries in BioLiP:

Chemical formula:

C14 H10 F3 N O2

InChI:

InChI=1S/C14H10F3NO2/c15-14(16,17)10-4-6-11(7-5-10)18-12-3-1-2-9(8-12)13(19)20/h1-8,18H,(H,19,20)

InChIKey:

MDZIRNPRVJEHHX-UHFFFAOYSA-N

SMILES:

Software	SMILES
ACDLabs 12.01	FC(F)(F)c1ccc(cc1)Nc2cc(ccc2)C(=O)O
OpenEye OEToolkits 1.7.6	c1cc(cc(c1)Nc2ccc(cc2)C(F)(F)F)C(=O)O
CACTVS 3.370	OC(=O)c1cccc(Nc2ccc(cc2)C(F)(F)F)c1

Name:

3-{[4-(trifluoromethyl)phenyl]amino}benzoic acid

ChEMBL:

CHEMBL1682202

ZINC:

ZINC000054186689

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).