BioLiP

PDB

BioLiP

PDB CCD ID:

9NL

Number of entries in BioLiP:

Chemical formula:

C9 H8 F2 O3

InChI:

InChI=1S/C9H8F2O3/c10-9(11,7(12)8(13)14)6-4-2-1-3-5-6/h1-5,7,12H,(H,13,14)/t7-/m1/s1

InChIKey:

JCELIJYTLDZTOR-SSDOTTSWSA-N

SMILES:

Software	SMILES
CACTVS 3.385	O[CH](C(O)=O)C(F)(F)c1ccccc1
ACDLabs 12.01	OC(=O)C(C(c1ccccc1)(F)F)O
CACTVS 3.385	O[C@H](C(O)=O)C(F)(F)c1ccccc1
OpenEye OEToolkits 2.0.6	c1ccc(cc1)C([C@@H](C(=O)O)O)(F)F
OpenEye OEToolkits 2.0.6	c1ccc(cc1)C(C(C(=O)O)O)(F)F

Name:

(2R)-3,3-difluoro-2-hydroxy-3-phenylpropanoic acid

ZINC:

ZINC000002386506

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).