Chemical Components in the PDB

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Q63 : Summary

Code

Q63

One-letter code

X

Molecule name

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

Systematic names

ProgramVersionName
ACDLabs 12.01 ethyl (2R,3S)-2-fluoro-3-hydroxy-3-(5-methyl-1,2-oxazol-3-yl)propanoate
OpenEye OEToolkits 2.0.7 ethyl (2~{S},3~{R})-2-fluoranyl-3-(5-methyl-1,2-oxazol-3-yl)-3-oxidanyl-propanoate

Formula

C9 H12 F N O4

Formal charge

0

Molecular weight

217.194 Da

SMILES

TypeProgramVersionDescriptor
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

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

IXCNLWFKOZONMP-UHFFFAOYSA-N
Q63

wwPDB Information

Atom count

27 (15 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2022-06-01

Last modified at

2023-12-15

Status

Released

Obsoleted

Not Assigned