BioLiP

PDB

BioLiP

PDB CCD ID:

QBV

Number of entries in BioLiP:

Chemical formula:

C9 H7 Br O3

InChI:

InChI=1S/C9H7BrO3/c10-7-5-6(1-3-8(7)11)2-4-9(12)13/h1-5,11H,(H,12,13)/b4-2+

InChIKey:

HOZXBZABAJSGDX-DUXPYHPUSA-N

SMILES:

Software	SMILES
CACTVS 3.385	OC(=O)/C=C/c1ccc(O)c(Br)c1
ACDLabs 12.01	C([C@H]=Cc1ccc(c(c1)Br)O)(O)=O
OpenEye OEToolkits 2.0.7	c1cc(c(cc1/C=C/C(=O)O)Br)O
CACTVS 3.385	OC(=O)C=Cc1ccc(O)c(Br)c1
OpenEye OEToolkits 2.0.7	c1cc(c(cc1C=CC(=O)O)Br)O

Name:

(2E)-3-(3-bromo-4-hydroxyphenyl)prop-2-enoic acid

ZINC:

ZINC000002504974

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).