Chemical Components in the PDB

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65S : Summary

Code

65S

One-letter code

X

Molecule name

3-fluoro-2-oxopropanoic acid

Systematic names

ProgramVersionName
ACDLabs 12.01 3-fluoro-2-oxopropanoic acid
OpenEye OEToolkits 2.0.4 3-fluoranyl-2-oxidanylidene-propanoic acid

Formula

C3 H3 F O3

Formal charge

0

Molecular weight

106.053 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 OC(=O)C(CF)=O
SMILES CACTVS 3.385 OC(=O)C(=O)CF
SMILES OpenEye OEToolkits 2.0.4 C(C(=O)C(=O)O)F
Canonical SMILES CACTVS 3.385 OC(=O)C(=O)CF
Canonical SMILES OpenEye OEToolkits 2.0.4 C(C(=O)C(=O)O)F

IUPAC InChI

InChI=1S/C3H3FO3/c4-1-2(5)3(6)7/h1H2,(H,6,7)

IUPAC InChI key

CXABZTLXNODUTD-UHFFFAOYSA-N
65S

wwPDB Information

Atom count

10 (7 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2016-02-01

Last modified at

2016-09-23

Status

Released

Obsoleted

Not Assigned