BioLiP

PDB

BioLiP

PDB CCD ID:

296

Number of entries in BioLiP:

Chemical formula:

C10 H11 F2 N O3

InChI:

InChI=1S/C10H11F2NO3/c1-16-7-4-2-6(3-5-7)8(13)10(11,12)9(14)15/h2-5,8H,13H2,1H3,(H,14,15)/t8-/m1/s1

InChIKey:

LSCGPDBHPYAPAB-MRVPVSSYSA-N

SMILES:

Software	SMILES
CACTVS 3.341	COc1ccc(cc1)[C@@H](N)C(F)(F)C(O)=O
OpenEye OEToolkits 1.5.0	COc1ccc(cc1)[C@H](C(C(=O)O)(F)F)N
ACDLabs 10.04	O=C(O)C(F)(F)C(c1ccc(OC)cc1)N
OpenEye OEToolkits 1.5.0	COc1ccc(cc1)C(C(C(=O)O)(F)F)N
CACTVS 3.341	COc1ccc(cc1)[CH](N)C(F)(F)C(O)=O

Name:

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

ChEMBL:

CHEMBL255510

ZINC:

ZINC000016052537

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).