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OX3 : Summary
Code ![](/pdbe/static/images/help.png)
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OX3
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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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4-HYDROXYBENZALDEHYDE O-(CYCLOHEXYLCARBONYL)OXIME
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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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C14 H17 N 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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247.29 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(O\N=C\c1ccc(O)cc1)C2CCCCC2 |
SMILES
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CACTVS |
3.341 |
Oc1ccc(cc1)C=NOC(=O)C2CCCCC2 |
SMILES
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OpenEye OEToolkits |
1.5.0 |
c1cc(ccc1C=NOC(=O)C2CCCCC2)O |
Canonical SMILES
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CACTVS |
3.341 |
Oc1ccc(cc1)\C=N\OC(=O)C2CCCCC2 |
Canonical SMILES
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OpenEye OEToolkits |
1.5.0 |
c1cc(ccc1C=NOC(=O)C2CCCCC2)O |
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IUPAC InChI ![](/pdbe/static/images/help.png) | InChI=1S/C14H17NO3/c16-13-8-6-11(7-9-13)10-15-18-14(17)12-4-2-1-3-5-12/h6-10,12,16H,1-5H2/b15-10+ |
IUPAC InChI key ![](/pdbe/static/images/help.png) | YWZBYSBZDQWXGQ-XNTDXEJSSA-N |
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wwPDB Information |
Atom count ![](/pdbe/static/images/help.png)
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35 (18 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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2007-02-22
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Last modified at ![](/pdbe/static/images/help.png)
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2011-06-04
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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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OX3 : Atoms of Molecule
Total Number of Atoms: 35
Record |
Atom Name |
Symbol |
PDB Name |
Stereochemistry |
Is Aromatic |
Is Leaving Atom |
Charge |
X-Coordinate |
Y-Coordinate |
Z-Coordinate |
1 |
C1 |
C |
C1 |
N |
Y |
N |
0 |
-0.945 |
6.406 |
3.366 |
2 |
O1 |
O |
O1 |
N |
N |
N |
0 |
-0.605 |
7.46 |
4.158 |
3 |
C2 |
C |
C2 |
N |
Y |
N |
0 |
-2.236 |
6.311 |
2.848 |
4 |
C3 |
C |
C3 |
N |
Y |
N |
0 |
-2.585 |
5.231 |
2.037 |
5 |
C4 |
C |
C4 |
N |
Y |
N |
0 |
-1.637 |
4.26 |
1.755 |
6 |
C5 |
C |
C5 |
N |
Y |
N |
0 |
-0.35 |
4.341 |
2.263 |
7 |
C6 |
C |
C6 |
N |
Y |
N |
0 |
-0.002 |
5.421 |
3.074 |
8 |
C7 |
C |
C7 |
N |
N |
N |
0 |
-2.005 |
3.12 |
0.899 |
9 |
N8 |
N |
N8 |
N |
N |
N |
0 |
-1.166 |
2.183 |
0.599 |
10 |
O9 |
O |
O9 |
N |
N |
N |
0 |
-1.81 |
1.25 |
-0.223 |
11 |
C10 |
C |
C10 |
N |
N |
N |
0 |
-0.922 |
0.262 |
-0.538 |
12 |
O10 |
O |
O10 |
N |
N |
N |
0 |
0.244 |
0.179 |
-0.175 |
13 |
C11 |
C |
C11 |
N |
N |
N |
0 |
-1.596 |
-0.748 |
-1.419 |
14 |
C12 |
C |
C12 |
N |
N |
N |
0 |
-2.277 |
-1.816 |
-0.562 |
15 |
C13 |
C |
C13 |
N |
N |
N |
0 |
-2.897 |
-2.917 |
-1.419 |
16 |
H2 |
H |
H2 |
N |
N |
N |
0 |
-2.975 |
7.076 |
3.072 |
17 |
C14 |
C |
C14 |
N |
N |
N |
0 |
-1.875 |
-3.531 |
-2.372 |
18 |
C15 |
C |
C15 |
N |
N |
N |
0 |
-1.2 |
-2.467 |
-3.232 |
19 |
C16 |
C |
C16 |
N |
N |
N |
0 |
-0.576 |
-1.366 |
-2.379 |
20 |
HO1 |
H |
HO1 |
N |
N |
N |
0 |
-1.242 |
7.555 |
4.883 |
21 |
H3 |
H |
H3 |
N |
N |
N |
0 |
-3.594 |
5.168 |
1.638 |
22 |
H5 |
H |
H5 |
N |
N |
N |
0 |
0.392 |
3.579 |
2.041 |
23 |
H6 |
H |
H6 |
N |
N |
N |
0 |
1.006 |
5.489 |
3.474 |
24 |
H7 |
H |
H7 |
N |
N |
N |
0 |
-3.042 |
3.096 |
0.515 |
25 |
H11 |
H |
H11 |
N |
N |
N |
0 |
-2.356 |
-0.207 |
-1.997 |
26 |
H121 |
H |
1H12 |
N |
N |
N |
0 |
-3.053 |
-1.357 |
0.063 |
27 |
H122 |
H |
2H12 |
N |
N |
N |
0 |
-1.55 |
-2.261 |
0.13 |
28 |
H131 |
H |
1H13 |
N |
N |
N |
0 |
-3.732 |
-2.502 |
-1.998 |
29 |
H132 |
H |
2H13 |
N |
N |
N |
0 |
-3.314 |
-3.697 |
-0.773 |
30 |
H141 |
H |
1H14 |
N |
N |
N |
0 |
-1.115 |
-4.069 |
-1.794 |
31 |
H142 |
H |
2H14 |
N |
N |
N |
0 |
-2.368 |
-4.268 |
-3.016 |
32 |
H151 |
H |
1H15 |
N |
N |
N |
0 |
-0.428 |
-2.932 |
-3.856 |
33 |
H152 |
H |
2H15 |
N |
N |
N |
0 |
-1.938 |
-2.026 |
-3.913 |
34 |
H161 |
H |
1H16 |
N |
N |
N |
0 |
0.268 |
-1.779 |
-1.812 |
35 |
H162 |
H |
2H16 |
N |
N |
N |
0 |
-0.157 |
-0.589 |
-3.031 |
OX3 : Chemical Bonds
Total Number of Bonds: 36
OX3 : Used in PDB Entries
Total Number of PDB Entries: 1
Ligand Code |
PDB Entry ID |
Type |
Total |
Distinct |
OX3 |
2ooh ![Open in New Window](/pdbe-srv/pdbechem/images/newwin.png?_debugResources=y&n=1725275147871) |
Bound ligand
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2 |
1 |
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