BioLiP

PDB

BioLiP

PDB CCD ID:

A1LXO

Number of entries in BioLiP:

Chemical formula:

C27 H38 N2 O3

InChI:

InChI=1S/C27H38N2O3/c1-21-8-12-25(13-9-21)32-19-5-17-29(18-16-22-6-3-2-4-7-22)24-11-14-26(28)23(20-24)10-15-27(30)31/h8-9,11-14,20,22H,2-7,10,15-19,28H2,1H3,(H,30,31)

InChIKey:

HZQMXFAGAHDOBZ-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	Cc1ccc(OCCCN(CCC2CCCCC2)c3ccc(N)c(CCC(O)=O)c3)cc1
OpenEye OEToolkits 2.0.7	Cc1ccc(cc1)OCCCN(CCC2CCCCC2)c3ccc(c(c3)CCC(=O)O)N

Name:

3-[2-azanyl-5-[2-cyclohexylethyl-[3-(4-methylphenoxy)propyl]amino]phenyl]propanoic 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).