![spacer](http://www.ebi.ac.uk/inc/images/spacer.gif) |
4AT : Summary
Code ![](/pdbe/static/images/help.png)
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4AT
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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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5-OXOHEXANOIC ACID
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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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C6 H10 O3
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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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130.142 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=C(C)CCCC(=O)O |
SMILES
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CACTVS |
3.341 |
CC(=O)CCCC(O)=O |
SMILES
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OpenEye OEToolkits |
1.5.0 |
CC(=O)CCCC(=O)O |
Canonical SMILES
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CACTVS |
3.341 |
CC(=O)CCCC(O)=O |
Canonical SMILES
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OpenEye OEToolkits |
1.5.0 |
CC(=O)CCCC(=O)O |
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IUPAC InChI ![](/pdbe/static/images/help.png) | InChI=1S/C6H10O3/c1-5(7)3-2-4-6(8)9/h2-4H2,1H3,(H,8,9) |
IUPAC InChI key ![](/pdbe/static/images/help.png) | MGTZCLMLSSAXLD-UHFFFAOYSA-N |
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wwPDB Information |
Atom count ![](/pdbe/static/images/help.png)
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19 (9 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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2007-02-28
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Last modified at ![](/pdbe/static/images/help.png)
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2021-03-01
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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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4AT : Atoms of Molecule
Total Number of Atoms: 19
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 |
0.412 |
-3.023 |
-3.093 |
2 |
O1 |
O |
O1 |
N |
N |
N |
0 |
0.345 |
-1.811 |
-2.937 |
3 |
O2 |
O |
O2 |
N |
N |
N |
0 |
-0.543 |
-3.747 |
-3.728 |
4 |
CA |
C |
CA |
N |
N |
N |
0 |
1.55 |
-3.876 |
-2.588 |
5 |
CB |
C |
CB |
N |
N |
N |
0 |
2.261 |
-3.286 |
-1.371 |
6 |
CG |
C |
CG |
N |
N |
N |
0 |
1.382 |
-3.203 |
-0.125 |
7 |
C2A |
C |
C2A |
N |
N |
N |
0 |
1.348 |
-2.708 |
2.413 |
8 |
C1A |
C |
C1A |
N |
N |
N |
0 |
2.115 |
-2.737 |
1.117 |
9 |
OAC |
O |
OAC |
N |
N |
N |
0 |
3.296 |
-2.39 |
1.067 |
10 |
HO2 |
H |
HO2 |
N |
N |
N |
0 |
-1.306 |
-3.228 |
-4.062 |
11 |
HA1 |
H |
1HA |
N |
N |
N |
0 |
1.161 |
-4.876 |
-2.364 |
12 |
HA2 |
H |
2HA |
N |
N |
N |
0 |
2.259 |
-4.003 |
-3.415 |
13 |
HB1 |
H |
1HB |
N |
N |
N |
0 |
2.685 |
-2.304 |
-1.609 |
14 |
HB2 |
H |
2HB |
N |
N |
N |
0 |
3.108 |
-3.942 |
-1.134 |
15 |
HG1 |
H |
1HG |
N |
N |
N |
0 |
0.529 |
-2.537 |
-0.299 |
16 |
HG2 |
H |
2HG |
N |
N |
N |
0 |
0.965 |
-4.192 |
0.1 |
17 |
H2A1 |
H |
1H2A |
N |
N |
N |
0 |
0.384 |
-2.216 |
2.261 |
18 |
H2A2 |
H |
2H2A |
N |
N |
N |
0 |
1.912 |
-2.138 |
3.157 |
19 |
H2A3 |
H |
3H2A |
N |
N |
N |
0 |
1.2 |
-3.724 |
2.782 |
4AT : Chemical Bonds
Total Number of Bonds: 18
Record |
First Atom |
Second Atom |
First Element |
Second Element |
Bond Order Type |
Bond Length |
Bond Stereochemistry |
Is Aromatic |
1 |
C |
O1 |
C |
O |
doub |
1.22 |
N |
N |
2 |
C |
O2 |
C |
O |
sing |
1.36 |
N |
N |
3 |
C |
CA |
C |
C |
sing |
1.51 |
N |
N |
4 |
O2 |
HO2 |
O |
H |
sing |
0.98 |
N |
N |
5 |
CA |
CB |
C |
C |
sing |
1.53 |
N |
N |
6 |
CA |
HA1 |
C |
H |
sing |
1.1 |
N |
N |
7 |
CA |
HA2 |
C |
H |
sing |
1.1 |
N |
N |
8 |
CB |
CG |
C |
C |
sing |
1.53 |
N |
N |
9 |
CB |
HB1 |
C |
H |
sing |
1.1 |
N |
N |
10 |
CB |
HB2 |
C |
H |
sing |
1.1 |
N |
N |
11 |
CG |
C1A |
C |
C |
sing |
1.52 |
N |
N |
12 |
CG |
HG1 |
C |
H |
sing |
1.1 |
N |
N |
13 |
CG |
HG2 |
C |
H |
sing |
1.1 |
N |
N |
14 |
C2A |
C1A |
C |
C |
sing |
1.51 |
N |
N |
15 |
C2A |
H2A1 |
C |
H |
sing |
1.09 |
N |
N |
16 |
C2A |
H2A2 |
C |
H |
sing |
1.09 |
N |
N |
17 |
C2A |
H2A3 |
C |
H |
sing |
1.09 |
N |
N |
18 |
C1A |
OAC |
C |
O |
doub |
1.23 |
N |
N |
4AT : Used in PDB Entries
Total Number of PDB Entries: 1
Ligand Code |
PDB Entry ID |
Type |
Total |
Distinct |
4AT |
2efy ![Open in New Window](/pdbe-srv/pdbechem/images/newwin.png?_debugResources=y&n=1723965026688) |
Bound ligand
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2 |
1 |
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