BioLiP

PDB

BioLiP

PDB CCD ID:

XIJ

Number of entries in BioLiP:

Chemical formula:

C15 H15 N O2

InChI:

InChI=1S/C15H15NO2/c16-14-9-5-12(6-10-14)2-1-11-3-7-13(8-4-11)15(17)18/h3-10H,1-2,16H2,(H,17,18)

InChIKey:

NREZGNFGGZQWII-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	c1cc(ccc1CCc2ccc(cc2)N)C(=O)O
CACTVS 3.385	Nc1ccc(CCc2ccc(cc2)C(O)=O)cc1

Name:

4-(4-aminophenethyl)benzoic acid;
4-[2-(4-aminophenyl)ethyl]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).