BioLiP

PDB

BioLiP

PDB CCD ID:

SGO

Number of entries in BioLiP:

Chemical formula:

C22 H25 N O3

InChI:

InChI=1S/C22H25NO3/c1-15-6-9-18(10-7-15)20(14-22(25)26)23-21(24)13-16-8-11-17-4-2-3-5-19(17)12-16/h6-12,20H,2-5,13-14H2,1H3,(H,23,24)(H,25,26)/t20-/m0/s1

InChIKey:

IRCYEUOLXYXORC-FQEVSTJZSA-N

SMILES:

Software	SMILES
CACTVS 3.385	Cc1ccc(cc1)[C@H](CC(O)=O)NC(=O)Cc2ccc3CCCCc3c2
OpenEye OEToolkits 2.0.7	Cc1ccc(cc1)C(CC(=O)O)NC(=O)Cc2ccc3c(c2)CCCC3
CACTVS 3.385	Cc1ccc(cc1)[CH](CC(O)=O)NC(=O)Cc2ccc3CCCCc3c2
OpenEye OEToolkits 2.0.7	Cc1ccc(cc1)[C@H](CC(=O)O)NC(=O)Cc2ccc3c(c2)CCCC3

Name:

(3S)-3-(4-methylphenyl)-3-[2-(5,6,7,8-tetrahydronaphthalen-2-yl)ethanoylamino]propanoic acid

ChEMBL:

CHEMBL5286485

ZINC:

ZINC000012886278

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).