BioLiP

PDB

BioLiP

PDB CCD ID:

IA4

Number of entries in BioLiP:

Chemical formula:

C20 H30 N2

InChI:

InChI=1S/C20H30N2/c1-22(14-12-17-8-4-2-3-5-9-17)15-13-18-16-21-20-11-7-6-10-19(18)20/h6-7,10-11,16-17,21H,2-5,8-9,12-15H2,1H3

InChIKey:

RDTAUTSQXMIWOP-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	CN(CCc1c[nH]c2c1cccc2)CCC3CCCCCC3
CACTVS 3.385	CN(CCC1CCCCCC1)CCc2c[nH]c3ccccc23

Name:

~{N}-(2-cycloheptylethyl)-2-(1~{H}-indol-3-yl)-~{N}-methyl-ethanamine

ChEMBL:

CHEMBL5182671

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).