![spacer](http://www.ebi.ac.uk/inc/images/spacer.gif) |
Q63 : Summary
Code ![](/pdbe/static/images/help.png)
|
Q63
|
One-letter code ![](/pdbe/static/images/help.png)
|
X
|
Molecule name ![](/pdbe/static/images/help.png)
|
ethyl (2R,3S)-2-fluoro-3-hydroxy-3-(5-methyl-1,2-oxazol-3-yl)propanoate
|
Systematic names ![](/pdbe/static/images/help.png)
|
|
Formula ![](/pdbe/static/images/help.png)
|
C9 H12 F N O4
|
Formal charge ![](/pdbe/static/images/help.png)
|
0
|
Molecular weight ![](/pdbe/static/images/help.png)
|
217.194 Da
|
SMILES ![](/pdbe/static/images/help.png)
|
Type | Program | Version | Descriptor |
SMILES
|
ACDLabs |
12.01 |
Cc1cc(no1)C(O)C(F)C(=O)OCC |
SMILES
|
CACTVS |
3.385 |
CCOC(=O)[CH](F)[CH](O)c1cc(C)on1 |
SMILES
|
OpenEye OEToolkits |
2.0.7 |
CCOC(=O)C(C(c1cc(on1)C)O)F |
Canonical SMILES
|
CACTVS |
3.385 |
CCOC(=O)[C@@H](F)[C@H](O)c1cc(C)on1 |
Canonical SMILES
|
OpenEye OEToolkits |
2.0.7 |
CCOC(=O)[C@H]([C@@H](c1cc(on1)C)O)F |
|
IUPAC InChI ![](/pdbe/static/images/help.png) | 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 |
IUPAC InChI key ![](/pdbe/static/images/help.png) | IXCNLWFKOZONMP-UHFFFAOYSA-N |
|
wwPDB Information |
Atom count ![](/pdbe/static/images/help.png)
|
27 (15 without Hydrogen)
|
Polymer type ![](/pdbe/static/images/help.png)
|
Bound ligand
|
Type description ![](/pdbe/static/images/help.png)
|
non-polymer
|
Type code ![](/pdbe/static/images/help.png)
|
HETAIN
|
Is modified ![](/pdbe/static/images/help.png)
|
No
|
Standard parent ![](/pdbe/static/images/help.png)
|
Not Assigned
|
Defined at ![](/pdbe/static/images/help.png)
|
2022-06-01
|
Last modified at ![](/pdbe/static/images/help.png)
|
2023-12-15
|
Status ![](/pdbe/static/images/help.png)
|
Released
|
Obsoleted ![](/pdbe/static/images/help.png)
|
Not Assigned
|
|