BioLiP

PDB

BioLiP

PDB CCD ID:

ENG

Number of entries in BioLiP:

Chemical formula:

C10 H7 Br O5

InChI:

InChI=1S/C10H7BrO5/c11-7-3-5(12)1-2-6(7)8(13)4-9(14)10(15)16/h1-4,12,14H,(H,15,16)/b9-4-

InChIKey:

BKCCNPMATLFQGU-WTKPLQERSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.6	c1cc(c(cc1O)Br)C(=O)C=C(C(=O)O)O
ACDLabs 12.01	c1cc(O)cc(c1C([C@H]=C(C(O)=O)O)=O)Br
CACTVS 3.385	Oc1ccc(c(Br)c1)C(=O)C=C(O)C(O)=O
CACTVS 3.385	Oc1ccc(c(Br)c1)C(=O)\C=C(O)\C(O)=O

Name:

(2Z)-4-(2-bromo-4-hydroxyphenyl)-2-hydroxy-4-oxobut-2-enoic acid

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).