BioLiP

PDB

BioLiP

PDB CCD ID:

XHF

Number of entries in BioLiP:

Chemical formula:

C13 H12 Br2 N2 O

InChI:

InChI=1S/C13H12Br2N2O/c1-7-10(8(2)17-16-7)4-3-9-5-11(14)13(18)12(15)6-9/h3-6,18H,1-2H3,(H,16,17)/b4-3+

InChIKey:

XZGHAJHJHNISEB-ONEGZZNKSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	Cc1c(c(n[nH]1)C)/C=C/c2cc(c(c(c2)Br)O)Br
CACTVS 3.385	Cc1[nH]nc(C)c1\C=C\c2cc(Br)c(O)c(Br)c2
ACDLabs 12.01	Cc1n[NH]c(C)c1/C=C/c1cc(Br)c(O)c(Br)c1
CACTVS 3.385	Cc1[nH]nc(C)c1C=Cc2cc(Br)c(O)c(Br)c2
OpenEye OEToolkits 2.0.7	Cc1c(c(n[nH]1)C)C=Cc2cc(c(c(c2)Br)O)Br

Name:

2,6-dibromo-4-[(E)-2-(3,5-dimethyl-1H-pyrazol-4-yl)ethenyl]phenol

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).