BioLiP

PDB

BioLiP

PDB CCD ID:

IAF

Number of entries in BioLiP:

Chemical formula:

C11 H12 Br F N2

InChI:

InChI=1S/C11H12BrFN2/c1-6-8(2-3-14)9-4-7(12)5-10(13)11(9)15-6/h4-5,15H,2-3,14H2,1H3

InChIKey:

ZXTLEYKPUYPREL-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	Cc1c(c2cc(cc(c2[nH]1)F)Br)CCN
CACTVS 3.385	Cc1[nH]c2c(F)cc(Br)cc2c1CCN

Name:

2-(5-bromanyl-7-fluoranyl-2-methyl-1H-indol-3-yl)ethanamine

ZINC:

ZINC000001235023

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).