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HHO : Summary
Code ![](/pdbe/static/images/help.png)
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HHO
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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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1-(HYDROXYMETHYLENEAMINO)-8-HYDROXY-OCTANE
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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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C9 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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175.269 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 |
OCCCCCCCCNCO |
SMILES
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CACTVS |
3.341 |
OCCCCCCCCNCO |
SMILES
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OpenEye OEToolkits |
1.5.0 |
C(CCCCO)CCCNCO |
Canonical SMILES
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CACTVS |
3.341 |
OCCCCCCCCNCO |
Canonical SMILES
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OpenEye OEToolkits |
1.5.0 |
C(CCCCO)CCCNCO |
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IUPAC InChI ![](/pdbe/static/images/help.png) | InChI=1S/C9H21NO2/c11-8-6-4-2-1-3-5-7-10-9-12/h10-12H,1-9H2 |
IUPAC InChI key ![](/pdbe/static/images/help.png) | SJEVZMRZAJQYFZ-UHFFFAOYSA-N |
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wwPDB Information |
Atom count ![](/pdbe/static/images/help.png)
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33 (12 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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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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HHO : Atoms of Molecule
Total Number of Atoms: 33
Record |
Atom Name |
Symbol |
PDB Name |
Stereochemistry |
Is Aromatic |
Is Leaving Atom |
Charge |
X-Coordinate |
Y-Coordinate |
Z-Coordinate |
1 |
N |
N |
N |
N |
N |
N |
0 |
0.73 |
-0.014 |
-4.373 |
2 |
C |
C |
C |
N |
N |
N |
0 |
-0.04 |
-0.422 |
-5.556 |
3 |
O |
O |
O |
N |
N |
N |
0 |
-0.849 |
0.67 |
-5.997 |
4 |
C1 |
C |
C1 |
N |
N |
N |
0 |
-0.094 |
-0.336 |
-3.201 |
5 |
C2 |
C |
C2 |
N |
N |
N |
0 |
0.651 |
0.064 |
-1.926 |
6 |
C3 |
C |
C3 |
N |
N |
N |
0 |
-0.207 |
-0.27 |
-0.706 |
7 |
C4 |
C |
C4 |
N |
N |
N |
0 |
0.538 |
0.13 |
0.568 |
8 |
C5 |
C |
C5 |
N |
N |
N |
0 |
-0.32 |
-0.205 |
1.789 |
9 |
C6 |
C |
C6 |
N |
N |
N |
0 |
0.425 |
0.195 |
3.063 |
10 |
C7 |
C |
C7 |
N |
N |
N |
0 |
-0.433 |
-0.139 |
4.284 |
11 |
C8 |
C |
C8 |
N |
N |
N |
0 |
0.312 |
0.261 |
5.558 |
12 |
O8 |
O |
O8 |
N |
N |
N |
0 |
-0.489 |
-0.051 |
6.698 |
13 |
HN |
H |
HN |
N |
N |
N |
0 |
0.804 |
0.99 |
-4.408 |
14 |
H1 |
H |
1H |
N |
N |
N |
0 |
0.644 |
-0.712 |
-6.353 |
15 |
H2 |
H |
2H |
N |
N |
N |
0 |
-0.679 |
-1.267 |
-5.3 |
16 |
HO |
H |
HO |
N |
N |
N |
0 |
-1.336 |
0.361 |
-6.772 |
17 |
H11 |
H |
1H1 |
N |
N |
N |
0 |
-0.297 |
-1.407 |
-3.182 |
18 |
H12 |
H |
2H1 |
N |
N |
N |
0 |
-1.036 |
0.21 |
-3.258 |
19 |
H21 |
H |
1H2 |
N |
N |
N |
0 |
0.853 |
1.135 |
-1.945 |
20 |
H22 |
H |
2H2 |
N |
N |
N |
0 |
1.592 |
-0.482 |
-1.869 |
21 |
H31 |
H |
1H3 |
N |
N |
N |
0 |
-0.41 |
-1.341 |
-0.687 |
22 |
H32 |
H |
2H3 |
N |
N |
N |
0 |
-1.148 |
0.276 |
-0.763 |
23 |
H41 |
H |
1H4 |
N |
N |
N |
0 |
0.741 |
1.2 |
0.549 |
24 |
H42 |
H |
2H4 |
N |
N |
N |
0 |
1.479 |
-0.416 |
0.625 |
25 |
H51 |
H |
1H5 |
N |
N |
N |
0 |
-0.523 |
-1.275 |
1.808 |
26 |
H52 |
H |
2H5 |
N |
N |
N |
0 |
-1.261 |
0.341 |
1.732 |
27 |
H61 |
H |
1H6 |
N |
N |
N |
0 |
0.628 |
1.266 |
3.044 |
28 |
H62 |
H |
2H6 |
N |
N |
N |
0 |
1.366 |
-0.351 |
3.12 |
29 |
H71 |
H |
1H7 |
N |
N |
N |
0 |
-0.635 |
-1.21 |
4.303 |
30 |
H72 |
H |
2H7 |
N |
N |
N |
0 |
-1.374 |
0.407 |
4.227 |
31 |
H81 |
H |
1H8 |
N |
N |
N |
0 |
0.515 |
1.332 |
5.539 |
32 |
H82 |
H |
2H8 |
N |
N |
N |
0 |
1.254 |
-0.285 |
5.615 |
33 |
HO8 |
H |
HO8 |
N |
N |
N |
0 |
0.016 |
0.216 |
7.478 |
HHO : Chemical Bonds
Total Number of Bonds: 32
Record |
First Atom |
Second Atom |
First Element |
Second Element |
Bond Order Type |
Bond Length |
Bond Stereochemistry |
Is Aromatic |
1 |
N |
C |
N |
C |
sing |
1.47 |
N |
N |
2 |
N |
C1 |
N |
C |
sing |
1.47 |
N |
N |
3 |
N |
HN |
N |
H |
sing |
1.01 |
N |
N |
4 |
C |
O |
C |
O |
sing |
1.43 |
N |
N |
5 |
C |
H1 |
C |
H |
sing |
1.09 |
N |
N |
6 |
C |
H2 |
C |
H |
sing |
1.09 |
N |
N |
7 |
O |
HO |
O |
H |
sing |
0.97 |
N |
N |
8 |
C1 |
C2 |
C |
C |
sing |
1.53 |
N |
N |
9 |
C1 |
H11 |
C |
H |
sing |
1.09 |
N |
N |
10 |
C1 |
H12 |
C |
H |
sing |
1.09 |
N |
N |
11 |
C2 |
C3 |
C |
C |
sing |
1.53 |
N |
N |
12 |
C2 |
H21 |
C |
H |
sing |
1.09 |
N |
N |
13 |
C2 |
H22 |
C |
H |
sing |
1.09 |
N |
N |
14 |
C3 |
C4 |
C |
C |
sing |
1.53 |
N |
N |
15 |
C3 |
H31 |
C |
H |
sing |
1.09 |
N |
N |
16 |
C3 |
H32 |
C |
H |
sing |
1.09 |
N |
N |
17 |
C4 |
C5 |
C |
C |
sing |
1.53 |
N |
N |
18 |
C4 |
H41 |
C |
H |
sing |
1.09 |
N |
N |
19 |
C4 |
H42 |
C |
H |
sing |
1.09 |
N |
N |
20 |
C5 |
C6 |
C |
C |
sing |
1.53 |
N |
N |
21 |
C5 |
H51 |
C |
H |
sing |
1.09 |
N |
N |
22 |
C5 |
H52 |
C |
H |
sing |
1.09 |
N |
N |
23 |
C6 |
C7 |
C |
C |
sing |
1.53 |
N |
N |
24 |
C6 |
H61 |
C |
H |
sing |
1.09 |
N |
N |
25 |
C6 |
H62 |
C |
H |
sing |
1.09 |
N |
N |
26 |
C7 |
C8 |
C |
C |
sing |
1.53 |
N |
N |
27 |
C7 |
H71 |
C |
H |
sing |
1.09 |
N |
N |
28 |
C7 |
H72 |
C |
H |
sing |
1.09 |
N |
N |
29 |
C8 |
O8 |
C |
O |
sing |
1.43 |
N |
N |
30 |
C8 |
H81 |
C |
H |
sing |
1.09 |
N |
N |
31 |
C8 |
H82 |
C |
H |
sing |
1.09 |
N |
N |
32 |
O8 |
HO8 |
O |
H |
sing |
0.97 |
N |
N |
HHO : Used in PDB Entries
Total Number of PDB Entries: 0
Ligand Code |
PDB Entry ID |
Type |
Total |
Distinct |
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