BioLiP

PDB

BioLiP

PDB CCD ID:

KMN

Number of entries in BioLiP:

Chemical formula:

C27 H32 N2 O2

InChI:

InChI=1S/C27H32N2O2/c1-4-23-19-22(11-10-18-31-26-12-8-7-9-13-26)20-24(27(23)30)21-28-16-14-25(15-17-28)29(5-2)6-3/h1,7-9,12-13,19-20,25,30H,5-6,14-18,21H2,2-3H3

InChIKey:

WYIKILSZEONLKD-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.7.6	CCN(CC)C1CCN(CC1)Cc2cc(cc(c2O)C#C)C#CCOc3ccccc3
CACTVS 3.385	CCN(CC)C1CCN(CC1)Cc2cc(cc(C#C)c2O)C#CCOc3ccccc3

Name:

2-[[4-(diethylamino)piperidin-1-yl]methyl]-6-ethynyl-4-(3-phenoxyprop-1-ynyl)phenol

ZINC:

ZINC000263621205

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).