BioLiP

PDB

BioLiP

PDB CCD ID:

GKY

Number of entries in BioLiP:

Chemical formula:

C23 H33 N O2

InChI:

InChI=1S/C23H33NO2/c1-4-15-24(16-5-2)17-13-21-11-12-22(25-3)23(19-21)26-18-14-20-9-7-6-8-10-20/h6-12,19H,4-5,13-18H2,1-3H3

InChIKey:

YBLIQJGXRLZBCZ-UHFFFAOYSA-N

SMILES:

Software	SMILES
ACDLabs 12.01	c1(ccc(c(c1)OCCc2ccccc2)OC)CCN(CCC)CCC
OpenEye OEToolkits 2.0.6	CCCN(CCC)CCc1ccc(c(c1)OCCc2ccccc2)OC
CACTVS 3.385	CCCN(CCC)CCc1ccc(OC)c(OCCc2ccccc2)c1

Name:

N-{2-[4-methoxy-3-(2-phenylethoxy)phenyl]ethyl}-N-propylpropan-1-amine

ChEMBL:

CHEMBL190883

ZINC:

ZINC000000598622

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).