BioLiP

PDB

BioLiP

PDB CCD ID:

GZV

Number of entries in BioLiP:

Chemical formula:

C11 H8 F2 O4

InChI:

InChI=1S/C11H8F2O4/c1-5-2-3-6(12)9(10(5)13)7(14)4-8(15)11(16)17/h2-4,15H,1H3,(H,16,17)/b8-4-

InChIKey:

KQRLRRKIOCIEAP-YWEYNIOJSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.6	Cc1ccc(c(c1F)C(=O)C=C(C(=O)O)O)F
CACTVS 3.385	Cc1ccc(F)c(c1F)C(=O)C=C(O)C(O)=O
ACDLabs 12.01	C(/C(c1c(ccc(C)c1F)F)=O)=C(\C(O)=O)O
CACTVS 3.385	Cc1ccc(F)c(c1F)C(=O)/C=C(O)/C(O)=O

Name:

(2Z)-4-(2,6-difluoro-3-methylphenyl)-2-hydroxy-4-oxobut-2-enoic acid

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).