BioLiP

PDB

BioLiP

PDB CCD ID:

HPZ

Number of entries in BioLiP:

Chemical formula:

C12 H10 O4

InChI:

InChI=1S/C12H10O4/c13-10(9-5-2-1-3-6-9)7-4-8-11(14)12(15)16/h1-8,14H,(H,15,16)/b7-4+,11-8+

InChIKey:

RDRDHXDYMGUCKE-VCABWLAWSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.5.0	c1ccc(cc1)C(=O)\C=C\C=C(/C(=O)O)\O
CACTVS 3.341	OC(=O)C(O)=CC=CC(=O)c1ccccc1
OpenEye OEToolkits 1.5.0	c1ccc(cc1)C(=O)C=CC=C(C(=O)O)O
CACTVS 3.341	OC(=O)C(\O)=C/C=C/C(=O)c1ccccc1
ACDLabs 10.04	O=C(\C=C\C=C(\O)C(=O)O)c1ccccc1

Name:

(2E,4E)-2-HYDROXY-6-OXO-6-PHENYLHEXA-2,4-DIENOIC ACID

DrugBank:

DB07915

ZINC:

ZINC000100036081

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).