BioLiP

PDB

BioLiP

PDB CCD ID:

B06

Number of entries in BioLiP:

Chemical formula:

C16 H10 F3 N O3

InChI:

InChI=1S/C16H10F3NO3/c17-16(18,19)10-4-2-5-11(7-10)20-8-9-3-1-6-12(15(22)23)13(9)14(20)21/h1-7H,8H2,(H,22,23)

InChIKey:

UXSWDXQOTCKQJK-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.5	c1cc(cc(c1)N2Cc3cccc(c3C2=O)C(=O)O)C(F)(F)F
CACTVS 3.385	OC(=O)c1cccc2CN(C(=O)c12)c3cccc(c3)C(F)(F)F

Name:

3-oxidanylidene-2-[3-(trifluoromethyl)phenyl]-1~{H}-isoindole-4-carboxylic acid

ZINC:

ZINC000001304677

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).