Chemical Components in the PDB

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ACE : Summary

Code

ACE

One-letter code

X

Molecule name

ACETYL GROUP

Systematic names

ProgramVersionName
ACDLabs 10.04 acetaldehyde
OpenEye OEToolkits 1.5.0 ethanal

Formula

C2 H4 O

Formal charge

0

Molecular weight

44.053 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=CC
SMILES CACTVS 3.341 CC=O
SMILES OpenEye OEToolkits 1.5.0 CC=O
Canonical SMILES CACTVS 3.341 CC=O
Canonical SMILES OpenEye OEToolkits 1.5.0 CC=O

IUPAC InChI

InChI=1S/C2H4O/c1-2-3/h2H,1H3

IUPAC InChI key

IKHGUXGNUITLKF-UHFFFAOYSA-N

Is part of

23X , 1ZD , 1ZT , 2NC , 621 , 75A , 91U , A68 , 55A , KVI , KVS , QRG , RX4 , SC2 , SDR , VRG , WRG , XLI
ACE

wwPDB Information

Atom count

7 (3 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

1999-07-08

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned