BioLiP

PDB

BioLiP

PDB CCD ID:

A1AYR

Number of entries in BioLiP:

Chemical formula:

C7 H5 Br N2 S

InChI:

InChI=1S/C7H5BrN2S/c8-5-2-4-11-7(5)6-1-3-9-10-6/h1-4H,(H,9,10)

InChIKey:

GHQQEFVAZIMSDU-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	c1c[nH]nc1c2c(ccs2)Br
ACDLabs 12.01	Brc1ccsc1c1n[NH]cc1
CACTVS 3.385	Brc1ccsc1c2cc[nH]n2

Name:

3-(3-bromothiophen-2-yl)-1H-pyrazole

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).