BioLiP

PDB

BioLiP

PDB CCD ID:

C0E

Number of entries in BioLiP:

Chemical formula:

C12 H8 F2 O4

InChI:

InChI=1S/C12H8F2O4/c13-8-3-1-7(2-4-8)10(15)6-5-9(14)11(16)12(17)18/h1-6,16H,(H,17,18)/b6-5+,11-9-

InChIKey:

CPZFGNOKCMJZFO-BTHQEHEQSA-N

SMILES:

Software	SMILES
ACDLabs 10.04	O=C(c1ccc(F)cc1)\C=CC(/F)=C(/O)C(=O)O
OpenEye OEToolkits 1.5.0	c1cc(ccc1C(=O)C=CC(=C(C(=O)O)O)F)F
CACTVS 3.341	OC(=O)C(O)=C(F)C=CC(=O)c1ccc(F)cc1
CACTVS 3.341	OC(=O)\C(O)=C(\F)/C=C/C(=O)c1ccc(F)cc1

Name:

3-fluoro-6-(4-fluorophenyl)-2-hydroxy-6-oxohexa-2,4-dienoic acid

DrugBank:

DB07510

ZINC:

ZINC000058631354

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).