BioLiP

PDB

BioLiP

PDB CCD ID:

A1AER

Number of entries in BioLiP:

Chemical formula:

C11 H8 F N5

InChI:

InChI=1S/C11H8FN5/c12-8-2-3-9-7(6-13-10(9)5-8)1-4-11-14-16-17-15-11/h1-6,13H,(H,14,15,16,17)

InChIKey:

JDBSZVDIUIRSDG-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	c1cc2c(cc1F)[nH]cc2C=Cc3[nH]nnn3
OpenEye OEToolkits 2.0.7	c1cc2c(cc1F)[nH]cc2/C=C/c3[nH]nnn3
CACTVS 3.385	Fc1ccc2c([nH]cc2\C=C\c3[nH]nnn3)c1
CACTVS 3.385	Fc1ccc2c([nH]cc2C=Cc3[nH]nnn3)c1
ACDLabs 12.01	Fc1cc2[NH]cc(/C=C/c3nnn[NH]3)c2cc1

Name:

6-fluoro-3-[(E)-2-(1H-tetrazol-5-yl)ethenyl]-1H-indole

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).