BioLiP

PDB

BioLiP

PDB CCD ID:

A1IRJ

Number of entries in BioLiP:

Chemical formula:

C23 H27 N O3

InChI:

InChI=1S/C23H27NO3/c1-2-18-19(16-6-7-16)12-15(13-20(18)17-8-9-17)14-21(25)24-23(22(26)27)10-4-3-5-11-23/h1,12-13,16-17H,3-11,14H2,(H,24,25)(H,26,27)

InChIKey:

POVIYJQHSAWKPJ-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	C#Cc1c(cc(cc1C2CC2)CC(=O)NC3(CCCCC3)C(=O)O)C4CC4
CACTVS 3.385	OC(=O)C1(CCCCC1)NC(=O)Cc2cc(C3CC3)c(C#C)c(c2)C4CC4

Name:

1-[2-(3,5-dicyclopropyl-4-ethynyl-phenyl)ethanoylamino]cyclohexane-1-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).