BioLiP

PDB

BioLiP

PDB CCD ID:

VIJ

Number of entries in BioLiP:

Chemical formula:

C21 H23 N O3

InChI:

InChI=1S/C21H23NO3/c1-2-3-4-7-16-10-12-17(13-11-16)14-15-20(23)22-19-9-6-5-8-18(19)21(24)25/h5-6,8-15H,2-4,7H2,1H3,(H,22,23)(H,24,25)/b15-14+

InChIKey:

GAMRBCZMOOMBSQ-CCEZHUSRSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CCCCCc1ccc(C=CC(=O)Nc2ccccc2C(O)=O)cc1
OpenEye OEToolkits 2.0.7	CCCCCc1ccc(cc1)C=CC(=O)Nc2ccccc2C(=O)O
OpenEye OEToolkits 2.0.7	CCCCCc1ccc(cc1)/C=C/C(=O)Nc2ccccc2C(=O)O
CACTVS 3.385	CCCCCc1ccc(\C=C\C(=O)Nc2ccccc2C(O)=O)cc1

Name:

2-[[(~{E})-3-(4-pentylphenyl)prop-2-enoyl]amino]benzoic acid;
N-(p-Amylcinnamoyl)anthranilic 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).