BioLiP

PDB

BioLiP

PDB CCD ID:

247

Number of entries in BioLiP:

Chemical formula:

C9 H9 F2 N O3

InChI:

InChI=1S/C9H9F2NO3/c10-9(11,8(14)15)7(12)5-1-3-6(13)4-2-5/h1-4,7,13H,12H2,(H,14,15)/t7-/m1/s1

InChIKey:

GYPNQHABJBHUCN-SSDOTTSWSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.5.0	c1cc(ccc1C(C(C(=O)O)(F)F)N)O
CACTVS 3.341	N[CH](c1ccc(O)cc1)C(F)(F)C(O)=O
CACTVS 3.341	N[C@H](c1ccc(O)cc1)C(F)(F)C(O)=O
ACDLabs 10.04	O=C(O)C(F)(F)C(N)c1ccc(O)cc1
OpenEye OEToolkits 1.5.0	c1cc(ccc1[C@H](C(C(=O)O)(F)F)N)O

Name:

(3R)-3-amino-2,2-difluoro-3-(4-hydroxyphenyl)propanoic acid

ChEMBL:

CHEMBL255507

ZINC:

ZINC000029044115

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).