BioLiP

PDB

BioLiP

PDB CCD ID:

HPK

Number of entries in BioLiP:

Chemical formula:

C12 H9 O4

InChI:

InChI=1S/C12H10O4/c13-10(9-5-2-1-3-6-9)7-4-8-11(14)12(15)16/h1-6,8H,7H2,(H,15,16)/p-1/b8-4+

InChIKey:

QPGAZPBFRAAJBD-XBXARRHUSA-M

SMILES:

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

Name:

(3E)-2,6-DIOXO-6-PHENYLHEX-3-ENOATE

DrugBank:

DB07911

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).