BioLiP

PDB

BioLiP

PDB CCD ID:

A1IX2

Number of entries in BioLiP:

Chemical formula:

C20 H28 N2 O4

InChI:

InChI=1S/C20H28N2O4/c23-19(21-16-5-2-1-3-6-16)14-26-18-8-4-7-17(13-18)22-11-9-15(10-12-22)20(24)25/h4,7-8,13,15-16H,1-3,5-6,9-12,14H2,(H,21,23)(H,24,25)

InChIKey:

RZWMVPTXUFEHRU-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	c1cc(cc(c1)OCC(=O)NC2CCCCC2)N3CCC(CC3)C(=O)O
CACTVS 3.385	OC(=O)C1CCN(CC1)c2cccc(OCC(=O)NC3CCCCC3)c2

Name:

1-[3-[2-(cyclohexylamino)-2-oxidanylidene-ethoxy]phenyl]piperidine-4-carboxylic 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).