BioLiP

PDB

BioLiP

PDB CCD ID:

8IL

Number of entries in BioLiP:

Chemical formula:

C18 H15 F3 N2 O2

InChI:

InChI=1S/C18H15F3N2O2/c19-18(20,21)12-5-6-16(14(9-12)17(24)25)22-8-7-11-10-23-15-4-2-1-3-13(11)15/h1-6,9-10,22-23H,7-8H2,(H,24,25)

InChIKey:

RWKMHYNDBBVNAX-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	OC(=O)c1cc(ccc1NCCc2c[nH]c3ccccc23)C(F)(F)F
OpenEye OEToolkits 2.0.7	c1ccc2c(c1)c(c[nH]2)CCNc3ccc(cc3C(=O)O)C(F)(F)F
ACDLabs 12.01	FC(F)(F)c1ccc(NCCc2c[NH]c3ccccc32)c(c1)C(=O)O

Name:

2-{[2-(1H-indol-3-yl)ethyl]amino}-5-(trifluoromethyl)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).