BioLiP

PDB

BioLiP

PDB CCD ID:

4AQ

Number of entries in BioLiP:

Chemical formula:

C16 H19 N3

InChI:

InChI=1S/C16H19N3/c1-19-10-4-5-14(19)12-17-9-8-13-11-18-16-7-3-2-6-15(13)16/h2-7,10-11,17-18H,8-9,12H2,1H3

InChIKey:

JMDFJNUSALBEDM-UHFFFAOYSA-N

SMILES:

Software	SMILES
ACDLabs 12.01	N(CCc2c1ccccc1nc2)Cc3cccn3C
OpenEye OEToolkits 1.9.2	Cn1cccc1CNCCc2c[nH]c3c2cccc3
CACTVS 3.385	Cn1cccc1CNCCc2c[nH]c3ccccc23

Name:

2-(1H-indol-3-yl)-N-[(1-methyl-1H-pyrrol-2-yl)methyl]ethanamine

ZINC:

ZINC000002466097

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).