BioLiP

PDB

BioLiP

PDB CCD ID:

Q63

Number of entries in BioLiP:

Chemical formula:

C9 H12 F N O4

InChI:

InChI=1S/C9H12FNO4/c1-3-14-9(13)7(10)8(12)6-4-5(2)15-11-6/h4,7-8,12H,3H2,1-2H3

InChIKey:

IXCNLWFKOZONMP-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	CCOC(=O)C(C(c1cc(on1)C)O)F
OpenEye OEToolkits 2.0.7	CCOC(=O)[C@H]([C@@H](c1cc(on1)C)O)F
CACTVS 3.385	CCOC(=O)[C@@H](F)[C@H](O)c1cc(C)on1
CACTVS 3.385	CCOC(=O)[CH](F)[CH](O)c1cc(C)on1
ACDLabs 12.01	Cc1cc(no1)C(O)C(F)C(=O)OCC

Name:

ethyl (2R,3S)-2-fluoro-3-hydroxy-3-(5-methyl-1,2-oxazol-3-yl)propanoate

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).