Chemical Components in the PDB

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CA1 : Summary

Code

CA1

One-letter code

X

Molecule name

ETHYL PROPIONATE

Systematic names

ProgramVersionName
ACDLabs 10.04 ethyl propanoate
OpenEye OEToolkits 1.5.0 ethyl propanoate

Formula

C5 H10 O2

Formal charge

0

Molecular weight

102.132 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C(OCC)CC
SMILES CACTVS 3.341 CCOC(=O)CC
SMILES OpenEye OEToolkits 1.5.0 CCC(=O)OCC
Canonical SMILES CACTVS 3.341 CCOC(=O)CC
Canonical SMILES OpenEye OEToolkits 1.5.0 CCC(=O)OCC

IUPAC InChI

InChI=1S/C5H10O2/c1-3-5(6)7-4-2/h3-4H2,1-2H3

IUPAC InChI key

FKRCODPIKNYEAC-UHFFFAOYSA-N
CA1

wwPDB Information

Atom count

17 (7 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2005-09-14

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned