BioLiP

PDB

BioLiP

PDB CCD ID:

NY2

Number of entries in BioLiP:

Chemical formula:

C9 H5 Br N6 O3

InChI:

InChI=1S/C9H5BrN6O3/c10-6-8-11-1-4(3-15(8)14-9(6)17)7-5(16(18)19)2-12-13-7/h1-3H,(H,12,13)(H,14,17)

InChIKey:

GPUSMPJXAIFKFV-UHFFFAOYSA-N

SMILES:

Software	SMILES
ACDLabs 12.01	O=[N+](c1c(nnc1)C2=CN3C(N=C2)=C(Br)C(=O)N3)[O-]
CACTVS 3.385	[O-][N+](=O)c1c[nH]nc1C2=CN3NC(=O)C(=C3N=C2)Br
OpenEye OEToolkits 2.0.6	c1c(c(n[nH]1)C2=CN3C(=C(C(=O)N3)Br)N=C2)[N+](=O)[O-]

Name:

3-bromo-6-(4-nitro-1H-pyrazol-3-yl)pyrazolo[1,5-a]pyrimidin-2(1H)-one

ZINC:

ZINC000004343613

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).