BioLiP

PDB

BioLiP

PDB CCD ID:

HVS

Number of entries in BioLiP:

Chemical formula:

C13 H11 O4

InChI:

InChI=1S/C13H12O4/c1-9(8-12(15)13(16)17)7-11(14)10-5-3-2-4-6-10/h2-8,14H,1H3,(H,16,17)/p-1/b9-8+,11-7-

InChIKey:

JCSKQBIZFFCCKU-UVTPKQPNSA-M

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.6	C/C(=C\C(=O)C(=O)O)/C=C(/c1ccccc1)\[O-]
CACTVS 3.385	CC(\C=C([O-])\c1ccccc1)=C/C(=O)C(O)=O
ACDLabs 12.01	C(/c1ccccc1)(=C\C(C)=[C@H]C(=O)C(O)=O)[O-]
OpenEye OEToolkits 2.0.6	CC(=CC(=O)C(=O)O)C=C(c1ccccc1)[O-]
CACTVS 3.385	CC(C=C([O-])c1ccccc1)=CC(=O)C(O)=O

Name:

(1Z,3E)-5-carboxy-3-methyl-5-oxo-1-phenylpenta-1,3-dien-1-olate

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).