BioLiP

PDB

BioLiP

PDB CCD ID:

RZH

Number of entries in BioLiP:

Chemical formula:

C13 H17 Br N2

InChI:

InChI=1S/C13H17BrN2/c1-3-9-6-10(14)7-12-11(4-5-15)8(2)16-13(9)12/h6-7,16H,3-5,15H2,1-2H3

InChIKey:

ACKQOFWBYVUXTK-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.7.6	CCc1cc(cc2c1[nH]c(c2CCN)C)Br
CACTVS 3.385	CCc1cc(Br)cc2c(CCN)c(C)[nH]c12

Name:

2-(5-BROMO-7-ETHYL-2-METHYL-1H-INDOLE-3-YL)ETHAN-1-AMIN

ZINC:

ZINC000001235022

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).