BioLiP

PDB

BioLiP

PDB CCD ID:

W3A

Number of entries in BioLiP:

Chemical formula:

C5 H5 Br N2 O2

InChI:

InChI=1S/C5H5BrN2O2/c6-4-1-7-8(2-4)3-5(9)10/h1-2H,3H2,(H,9,10)

InChIKey:

WRXIKBHQDRMYJJ-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	c1c(cn(n1)CC(=O)O)Br
ACDLabs 12.01	n1cc(cn1CC(=O)O)Br
CACTVS 3.385	OC(=O)Cn1cc(Br)cn1

Name:

(4-bromo-1H-pyrazol-1-yl)acetic acid

ZINC:

ZINC000002531016

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).