BioLiP

PDB

BioLiP

PDB CCD ID:

BQ4

Number of entries in BioLiP:

Chemical formula:

C10 H8 O5

InChI:

InChI=1S/C10H8O5/c11-7-3-1-2-6(4-7)8(12)5-9(13)10(14)15/h1-5,11,13H,(H,14,15)/b9-5-

InChIKey:

WWHSBYDKAHIVPP-UITAMQMPSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.6	c1cc(cc(c1)O)C(=O)C=C(C(=O)O)O
CACTVS 3.385	OC(=O)C(O)=CC(=O)c1cccc(O)c1
OpenEye OEToolkits 2.0.6	c1cc(cc(c1)O)C(=O)/C=C(/C(=O)O)\O
ACDLabs 12.01	c1ccc(O)cc1C([C@H]=C(C(O)=O)O)=O
CACTVS 3.385	OC(=O)\C(O)=C\C(=O)c1cccc(O)c1

Name:

(2Z)-2-hydroxy-4-(3-hydroxyphenyl)-4-oxobut-2-enoic acid;
3-hydroxy-phenyldiketoacid

ZINC:

ZINC000379702115

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).