Chemical Components in the PDB

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01F : Summary

Code

01F

One-letter code

X

Molecule name

ethyl hydrogen carbonate

Systematic names

ProgramVersionName
ACDLabs 12.01 ethyl hydrogen carbonate
OpenEye OEToolkits 1.7.0 ethyl hydrogen carbonate

Formula

C3 H6 O3

Formal charge

0

Molecular weight

90.078 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(O)OCC
SMILES CACTVS 3.370 CCOC(O)=O
SMILES OpenEye OEToolkits 1.7.0 CCOC(=O)O
Canonical SMILES CACTVS 3.370 CCOC(O)=O
Canonical SMILES OpenEye OEToolkits 1.7.0 CCOC(=O)O

IUPAC InChI

InChI=1S/C3H6O3/c1-2-6-3(4)5/h2H2,1H3,(H,4,5)

IUPAC InChI key

CQDGTJPVBWZJAZ-UHFFFAOYSA-N

Is part of

AZL
01F

wwPDB Information

Atom count

12 (6 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2011-02-22

Last modified at

2012-01-13

Status

Released

Obsoleted

Not Assigned