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ACE : Summary
Code ![](/pdbe/static/images/help.png)
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ACE
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One-letter code ![](/pdbe/static/images/help.png)
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X
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Molecule name ![](/pdbe/static/images/help.png)
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ACETYL GROUP
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Systematic names ![](/pdbe/static/images/help.png)
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Formula ![](/pdbe/static/images/help.png)
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C2 H4 O
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Formal charge ![](/pdbe/static/images/help.png)
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0
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Molecular weight ![](/pdbe/static/images/help.png)
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44.053 Da
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SMILES ![](/pdbe/static/images/help.png)
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Type | Program | Version | Descriptor |
SMILES
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ACDLabs |
10.04 |
O=CC |
SMILES
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CACTVS |
3.341 |
CC=O |
SMILES
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OpenEye OEToolkits |
1.5.0 |
CC=O |
Canonical SMILES
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CACTVS |
3.341 |
CC=O |
Canonical SMILES
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OpenEye OEToolkits |
1.5.0 |
CC=O |
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IUPAC InChI ![](/pdbe/static/images/help.png) | InChI=1S/C2H4O/c1-2-3/h2H,1H3 |
IUPAC InChI key ![](/pdbe/static/images/help.png) | IKHGUXGNUITLKF-UHFFFAOYSA-N |
Is part of ![](/pdbe/static/images/help.png) |
ZXX
, VRG
, WRG
, XLI
, SC2
, RX4
, KVS
, QRG
, KVI
, SDR
|
|
wwPDB Information |
Atom count ![](/pdbe/static/images/help.png)
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7 (3 without Hydrogen)
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Polymer type ![](/pdbe/static/images/help.png)
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Bound ligand
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Type description ![](/pdbe/static/images/help.png)
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NON-POLYMER
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Type code ![](/pdbe/static/images/help.png)
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HETAIN
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Is modified ![](/pdbe/static/images/help.png)
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No
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Standard parent ![](/pdbe/static/images/help.png)
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Not Assigned
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Defined at ![](/pdbe/static/images/help.png)
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1999-07-08
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Last modified at ![](/pdbe/static/images/help.png)
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2023-11-03
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Status ![](/pdbe/static/images/help.png)
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Released
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Obsoleted ![](/pdbe/static/images/help.png)
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Not Assigned
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|
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ACE : Atoms of Molecule
Total Number of Atoms: 7
Record |
Atom Name |
Symbol |
PDB Name |
Stereochemistry |
Is Aromatic |
Is Leaving Atom |
Charge |
X-Coordinate |
Y-Coordinate |
Z-Coordinate |
1 |
C |
C |
C |
N |
N |
N |
0 |
-0.133 |
0.453 |
0.0 |
2 |
O |
O |
O |
N |
N |
N |
0 |
-1.113 |
-0.252 |
0.0 |
3 |
CH3 |
C |
CH3 |
N |
N |
N |
0 |
1.241 |
-0.167 |
0.0 |
4 |
H |
H |
H |
N |
N |
N |
0 |
-0.24 |
1.528 |
0.0 |
5 |
H1 |
H |
1H |
N |
N |
N |
0 |
1.36 |
-0.785 |
0.89 |
6 |
H2 |
H |
2H |
N |
N |
N |
0 |
1.36 |
-0.785 |
-0.89 |
7 |
H3 |
H |
3H |
N |
N |
N |
0 |
1.995 |
0.62 |
0.0 |
ACE : Chemical Bonds
Total Number of Bonds: 6
Record |
First Atom |
Second Atom |
First Element |
Second Element |
Bond Order Type |
Bond Length |
Bond Stereochemistry |
Is Aromatic |
1 |
C |
O |
C |
O |
doub |
1.21 |
N |
N |
2 |
C |
CH3 |
C |
C |
sing |
1.51 |
N |
N |
3 |
C |
H |
C |
H |
sing |
1.08 |
N |
N |
4 |
CH3 |
H1 |
C |
H |
sing |
1.09 |
N |
N |
5 |
CH3 |
H2 |
C |
H |
sing |
1.09 |
N |
N |
6 |
CH3 |
H3 |
C |
H |
sing |
1.09 |
N |
N |
ACE : Used in PDB Entries
Total Number of PDB Entries: 2323
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