BioLiP

PDB

BioLiP

PDB CCD ID:

9NO

Number of entries in BioLiP:

Chemical formula:

C9 H8 F2 O4

InChI:

InChI=1S/C9H8F2O4/c10-8(11,9(14,15)7(12)13)6-4-2-1-3-5-6/h1-5,14-15H,(H,12,13)

InChIKey:

KXZATYZRTLHUGB-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	OC(=O)C(O)(O)C(F)(F)c1ccccc1
ACDLabs 12.01	O=C(O)C(C(c1ccccc1)(F)F)(O)O
OpenEye OEToolkits 2.0.6	c1ccc(cc1)C(C(C(=O)O)(O)O)(F)F

Name:

3,3-difluoro-2,2-dihydroxy-3-phenylpropanoic 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).