BioLiP

PDB

BioLiP

PDB CCD ID:

C1E

Number of entries in BioLiP:

Chemical formula:

C12 H9 Cl O4

InChI:

InChI=1S/C12H9ClO4/c13-9(11(15)12(16)17)6-7-10(14)8-4-2-1-3-5-8/h1-7,15H,(H,16,17)/b7-6+,11-9-

InChIKey:

IBJDCVXDXGFGIO-FKTQTOOFSA-N

SMILES:

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

Name:

(2Z,4E)-3-chloro-2-hydroxy-6-oxo-6-phenylhexa-2,4-dienoic acid

DrugBank:

DB07516

ZINC:

ZINC000100035584

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).