![spacer](http://www.ebi.ac.uk/inc/images/spacer.gif) |
HQO : Summary
Code ![](/pdbe/static/images/help.png)
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HQO
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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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2-HEPTYL-4-HYDROXY QUINOLINE N-OXIDE
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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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C16 H21 N O2
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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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259.343 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-][n+]2c1ccccc1c(O)cc2CCCCCCC |
SMILES
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CACTVS |
3.341 |
CCCCCCCc1cc(O)c2ccccc2[n+]1[O-] |
SMILES
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OpenEye OEToolkits |
1.5.0 |
CCCCCCCc1cc(c2ccccc2[n+]1[O-])O |
Canonical SMILES
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CACTVS |
3.341 |
CCCCCCCc1cc(O)c2ccccc2[n+]1[O-] |
Canonical SMILES
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OpenEye OEToolkits |
1.5.0 |
CCCCCCCc1cc(c2ccccc2[n+]1[O-])O |
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IUPAC InChI ![](/pdbe/static/images/help.png) | InChI=1S/C16H21NO2/c1-2-3-4-5-6-9-13-12-16(18)14-10-7-8-11-15(14)17(13)19/h7-8,10-12,18H,2-6,9H2,1H3 |
IUPAC InChI key ![](/pdbe/static/images/help.png) | NZPACTGCRWDXCJ-UHFFFAOYSA-N |
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wwPDB Information |
Atom count ![](/pdbe/static/images/help.png)
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40 (19 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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2001-11-28
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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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HQO : Atoms of Molecule
Total Number of Atoms: 40
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 |
-2.425 |
-1.692 |
0.037 |
2 |
O1 |
O |
O1 |
N |
N |
N |
0 |
-2.95 |
-2.921 |
-0.2 |
3 |
C2 |
C |
C2 |
N |
Y |
N |
0 |
-1.142 |
-1.549 |
0.529 |
4 |
C3 |
C |
C3 |
N |
Y |
N |
0 |
-0.631 |
-0.277 |
0.763 |
5 |
N1 |
N |
N1 |
N |
Y |
N |
1 |
-1.337 |
0.805 |
0.532 |
6 |
O4 |
O |
O4 |
N |
N |
N |
-1 |
-0.764 |
2.073 |
0.795 |
7 |
C5 |
C |
C5 |
N |
Y |
N |
0 |
-2.584 |
0.74 |
0.05 |
8 |
C6 |
C |
C6 |
N |
Y |
N |
0 |
-3.326 |
1.907 |
-0.198 |
9 |
C7 |
C |
C7 |
N |
Y |
N |
0 |
-4.595 |
1.81 |
-0.682 |
10 |
C8 |
C |
C8 |
N |
Y |
N |
0 |
-5.173 |
0.57 |
-0.94 |
11 |
C9 |
C |
C9 |
N |
Y |
N |
0 |
-4.483 |
-0.583 |
-0.713 |
12 |
C10 |
C |
C10 |
N |
Y |
N |
0 |
-3.174 |
-0.52 |
-0.213 |
13 |
C11 |
C |
C11 |
N |
N |
N |
0 |
0.77 |
-0.137 |
1.3 |
14 |
C12 |
C |
C12 |
N |
N |
N |
0 |
3.19 |
-0.032 |
0.686 |
15 |
C13 |
C |
C13 |
N |
N |
N |
0 |
1.767 |
-0.174 |
0.141 |
16 |
C14 |
C |
C14 |
N |
N |
N |
0 |
4.187 |
-0.07 |
-0.473 |
17 |
C15 |
C |
C15 |
N |
N |
N |
0 |
5.609 |
0.072 |
0.073 |
18 |
C16 |
C |
C16 |
N |
N |
N |
0 |
6.607 |
0.035 |
-1.087 |
19 |
C17 |
C |
C17 |
N |
N |
N |
0 |
8.029 |
0.177 |
-0.541 |
20 |
HO11 |
H |
1HO1 |
N |
N |
N |
0 |
-3.387 |
-3.2 |
0.616 |
21 |
HC2 |
H |
HC2 |
N |
N |
N |
0 |
-0.539 |
-2.421 |
0.732 |
22 |
HC6 |
H |
HC6 |
N |
N |
N |
0 |
-2.893 |
2.877 |
-0.004 |
23 |
HC7 |
H |
HC7 |
N |
N |
N |
0 |
-5.162 |
2.71 |
-0.871 |
24 |
HC8 |
H |
HC8 |
N |
N |
N |
0 |
-6.181 |
0.521 |
-1.325 |
25 |
HC9 |
H |
HC9 |
N |
N |
N |
0 |
-4.941 |
-1.539 |
-0.916 |
26 |
H111 |
H |
1H11 |
N |
N |
N |
0 |
0.979 |
-0.958 |
1.986 |
27 |
H112 |
H |
2H11 |
N |
N |
N |
0 |
0.863 |
0.811 |
1.829 |
28 |
H121 |
H |
1H12 |
N |
N |
N |
0 |
3.399 |
-0.853 |
1.372 |
29 |
H122 |
H |
2H12 |
N |
N |
N |
0 |
3.283 |
0.916 |
1.216 |
30 |
H131 |
H |
1H13 |
N |
N |
N |
0 |
1.558 |
0.647 |
-0.545 |
31 |
H132 |
H |
2H13 |
N |
N |
N |
0 |
1.674 |
-1.123 |
-0.389 |
32 |
H141 |
H |
1H14 |
N |
N |
N |
0 |
3.977 |
0.751 |
-1.159 |
33 |
H142 |
H |
2H14 |
N |
N |
N |
0 |
4.094 |
-1.018 |
-1.002 |
34 |
H151 |
H |
1H15 |
N |
N |
N |
0 |
5.819 |
-0.749 |
0.758 |
35 |
H152 |
H |
2H15 |
N |
N |
N |
0 |
5.702 |
1.021 |
0.602 |
36 |
H161 |
H |
1H16 |
N |
N |
N |
0 |
6.397 |
0.856 |
-1.773 |
37 |
H162 |
H |
2H16 |
N |
N |
N |
0 |
6.513 |
-0.913 |
-1.616 |
38 |
H171 |
H |
1H17 |
N |
N |
N |
0 |
8.122 |
1.125 |
-0.012 |
39 |
H172 |
H |
2H17 |
N |
N |
N |
0 |
8.238 |
-0.644 |
0.145 |
40 |
H173 |
H |
3H17 |
N |
N |
N |
0 |
8.739 |
0.15 |
-1.367 |
HQO : Chemical Bonds
Total Number of Bonds: 41
HQO : Used in PDB Entries
Total Number of PDB Entries: 9
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