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64Z : Summary
Code ![](/pdbe/static/images/help.png)
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64Z
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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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Geraniol
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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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C10 H18 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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154.249 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 |
12.01 |
C(=C/CC\C(=C\CO)C)(\C)C |
SMILES
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CACTVS |
3.385 |
CC(C)=CCCC(C)=CCO |
SMILES
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OpenEye OEToolkits |
2.0.4 |
CC(=CCCC(=CCO)C)C |
Canonical SMILES
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CACTVS |
3.385 |
CC(C)=CCC\C(C)=C\CO |
Canonical SMILES
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OpenEye OEToolkits |
2.0.4 |
CC(=CCC/C(=C/CO)/C)C |
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IUPAC InChI ![](/pdbe/static/images/help.png) | InChI=1S/C10H18O/c1-9(2)5-4-6-10(3)7-8-11/h5,7,11H,4,6,8H2,1-3H3/b10-7+ |
IUPAC InChI key ![](/pdbe/static/images/help.png) | GLZPCOQZEFWAFX-JXMROGBWSA-N |
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wwPDB Information |
Atom count ![](/pdbe/static/images/help.png)
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29 (11 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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2016-01-26
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Last modified at ![](/pdbe/static/images/help.png)
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2016-04-22
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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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64Z : Atoms of Molecule
Total Number of Atoms: 29
Record |
Atom Name |
Symbol |
PDB Name |
Stereochemistry |
Is Aromatic |
Is Leaving Atom |
Charge |
X-Coordinate |
Y-Coordinate |
Z-Coordinate |
1 |
C1 |
C |
C1 |
N |
N |
N |
0 |
3.155 |
0.334 |
0.047 |
2 |
C2 |
C |
C2 |
N |
N |
N |
0 |
2.356 |
-0.703 |
0.099 |
3 |
C3 |
C |
C3 |
N |
N |
N |
0 |
0.913 |
-0.523 |
0.496 |
4 |
C4 |
C |
C4 |
N |
N |
N |
0 |
0.008 |
-1.023 |
-0.631 |
5 |
C5 |
C |
C5 |
N |
N |
N |
0 |
-1.435 |
-0.844 |
-0.234 |
6 |
C6 |
C |
C6 |
N |
N |
N |
0 |
-2.088 |
0.228 |
-0.608 |
7 |
C7 |
C |
C7 |
N |
N |
N |
0 |
-3.531 |
0.408 |
-0.211 |
8 |
C8 |
C |
C8 |
N |
N |
N |
0 |
-2.126 |
-1.897 |
0.593 |
9 |
C9 |
C |
C9 |
N |
N |
N |
0 |
2.604 |
1.721 |
0.253 |
10 |
O |
O |
O1 |
N |
N |
N |
0 |
-3.735 |
1.745 |
0.251 |
11 |
C |
C |
C10 |
N |
N |
N |
0 |
4.627 |
0.138 |
-0.212 |
12 |
H1 |
H |
H1 |
N |
N |
N |
0 |
2.731 |
-1.686 |
-0.143 |
13 |
H2 |
H |
H2 |
N |
N |
N |
0 |
0.712 |
-1.093 |
1.403 |
14 |
H3 |
H |
H3 |
N |
N |
N |
0 |
0.716 |
0.533 |
0.679 |
15 |
H4 |
H |
H4 |
N |
N |
N |
0 |
0.209 |
-0.454 |
-1.539 |
16 |
H5 |
H |
H5 |
N |
N |
N |
0 |
0.205 |
-2.08 |
-0.814 |
17 |
H6 |
H |
H6 |
N |
N |
N |
0 |
-1.593 |
0.983 |
-1.201 |
18 |
H7 |
H |
H7 |
N |
N |
N |
0 |
-4.171 |
0.221 |
-1.073 |
19 |
H8 |
H |
H8 |
N |
N |
N |
0 |
-3.779 |
-0.294 |
0.585 |
20 |
H9 |
H |
H9 |
N |
N |
N |
0 |
-1.996 |
-1.671 |
1.651 |
21 |
H10 |
H |
H10 |
N |
N |
N |
0 |
-3.188 |
-1.909 |
0.352 |
22 |
H11 |
H |
H11 |
N |
N |
N |
0 |
-1.692 |
-2.873 |
0.374 |
23 |
H12 |
H |
H12 |
N |
N |
N |
0 |
2.556 |
1.939 |
1.32 |
24 |
H13 |
H |
H13 |
N |
N |
N |
0 |
3.254 |
2.447 |
-0.236 |
25 |
H14 |
H |
H14 |
N |
N |
N |
0 |
1.604 |
1.782 |
-0.175 |
26 |
H15 |
H |
H15 |
N |
N |
N |
0 |
-4.643 |
1.932 |
0.525 |
27 |
H16 |
H |
H16 |
N |
N |
N |
0 |
4.837 |
-0.925 |
-0.329 |
28 |
H17 |
H |
H17 |
N |
N |
N |
0 |
4.909 |
0.668 |
-1.122 |
29 |
H18 |
H |
H18 |
N |
N |
N |
0 |
5.199 |
0.531 |
0.629 |
64Z : Chemical Bonds
Total Number of Bonds: 28
Record |
First Atom |
Second Atom |
First Element |
Second Element |
Bond Order Type |
Bond Length |
Bond Stereochemistry |
Is Aromatic |
1 |
C9 |
C1 |
C |
C |
sing |
1.51 |
N |
N |
2 |
C |
C1 |
C |
C |
sing |
1.51 |
N |
N |
3 |
C1 |
C2 |
C |
C |
doub |
1.31 |
N |
N |
4 |
C2 |
C3 |
C |
C |
sing |
1.51 |
N |
N |
5 |
C3 |
C4 |
C |
C |
sing |
1.53 |
N |
N |
6 |
C4 |
C5 |
C |
C |
sing |
1.51 |
N |
N |
7 |
C8 |
C5 |
C |
C |
sing |
1.51 |
N |
N |
8 |
C5 |
C6 |
C |
C |
doub |
1.31 |
E |
N |
9 |
O |
C7 |
O |
C |
sing |
1.43 |
N |
N |
10 |
C6 |
C7 |
C |
C |
sing |
1.51 |
N |
N |
11 |
C2 |
H1 |
C |
H |
sing |
1.08 |
N |
N |
12 |
C3 |
H2 |
C |
H |
sing |
1.09 |
N |
N |
13 |
C3 |
H3 |
C |
H |
sing |
1.09 |
N |
N |
14 |
C4 |
H4 |
C |
H |
sing |
1.09 |
N |
N |
15 |
C4 |
H5 |
C |
H |
sing |
1.09 |
N |
N |
16 |
C6 |
H6 |
C |
H |
sing |
1.08 |
N |
N |
17 |
C7 |
H7 |
C |
H |
sing |
1.09 |
N |
N |
18 |
C7 |
H8 |
C |
H |
sing |
1.09 |
N |
N |
19 |
C8 |
H9 |
C |
H |
sing |
1.09 |
N |
N |
20 |
C8 |
H10 |
C |
H |
sing |
1.09 |
N |
N |
21 |
C8 |
H11 |
C |
H |
sing |
1.09 |
N |
N |
22 |
C9 |
H12 |
C |
H |
sing |
1.09 |
N |
N |
23 |
C9 |
H13 |
C |
H |
sing |
1.09 |
N |
N |
24 |
C9 |
H14 |
C |
H |
sing |
1.09 |
N |
N |
25 |
O |
H15 |
O |
H |
sing |
0.97 |
N |
N |
26 |
C |
H16 |
C |
H |
sing |
1.09 |
N |
N |
27 |
C |
H17 |
C |
H |
sing |
1.09 |
N |
N |
28 |
C |
H18 |
C |
H |
sing |
1.09 |
N |
N |
64Z : Used in PDB Entries
Total Number of PDB Entries: 5
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