BioLiP

PDB

BioLiP

PDB CCD ID:

WXN

Number of entries in BioLiP:

Chemical formula:

C20 H31 N3

InChI:

InChI=1S/C20H31N3/c1-21-19-11-7-10-18-17(14-22-20(18)19)15-23(2)13-12-16-8-5-3-4-6-9-16/h7,10-11,14,16,21-22H,3-6,8-9,12-13,15H2,1-2H3

InChIKey:

BPPWCTYSUCXUIN-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	CNc1cccc2c1[nH]cc2CN(C)CCC3CCCCCC3
CACTVS 3.385	CNc1cccc2c(CN(C)CCC3CCCCCC3)c[nH]c12

Name:

3-(((2-cycloheptylethyl)(methyl)amino)methyl)-N-methyl-1H-indol-7-amine;
3-[[2-cycloheptylethyl(methyl)amino]methyl]-N-methyl-1H-indol-7-amine

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).