BioLiP

PDB

BioLiP

PDB CCD ID:

BQ7

Number of entries in BioLiP:

Chemical formula:

C9 H9 F2 N O2

InChI:

InChI=1S/C9H9F2NO2/c10-9(11,8(13)14)7(12)6-4-2-1-3-5-6/h1-5,7H,12H2,(H,13,14)/t7-/m0/s1

InChIKey:

RNXZEHZGLUONSK-ZETCQYMHSA-N

SMILES:

Software	SMILES
CACTVS 3.385	N[C@@H](c1ccccc1)C(F)(F)C(O)=O
ACDLabs 12.01	O=C(O)C(F)(F)C(N)c1ccccc1
OpenEye OEToolkits 1.7.6	c1ccc(cc1)C(C(C(=O)O)(F)F)N
OpenEye OEToolkits 1.7.6	c1ccc(cc1)[C@@H](C(C(=O)O)(F)F)N
CACTVS 3.385	N[CH](c1ccccc1)C(F)(F)C(O)=O

Name:

(3S)-3-amino-2,2-difluoro-3-phenylpropanoic acid

ZINC:

ZINC000005175274

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).