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6OC : Summary
Code ![](/pdbe/static/images/help.png)
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6OC
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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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(8R,9Z,12Z)-8-hydroxy-6-oxooctadeca-9,12-dienoic 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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C18 H30 O4
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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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310.428 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)CCCCC(=O)CC(O)\C=C/C\C=C/CCCCC |
SMILES
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CACTVS |
3.341 |
CCCCCC=CCC=C[CH](O)CC(=O)CCCCC(O)=O |
SMILES
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OpenEye OEToolkits |
1.5.0 |
CCCCCC=CCC=CC(CC(=O)CCCCC(=O)O)O |
Canonical SMILES
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CACTVS |
3.341 |
CCCCC\C=C/C/C=C\[C@H](O)CC(=O)CCCCC(O)=O |
Canonical SMILES
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OpenEye OEToolkits |
1.5.0 |
CCCCC\C=C/C\C=C/[C@@H](CC(=O)CCCCC(=O)O)O |
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IUPAC InChI ![](/pdbe/static/images/help.png) | InChI=1S/C18H30O4/c1-2-3-4-5-6-7-8-9-12-16(19)15-17(20)13-10-11-14-18(21)22/h6-7,9,12,16,19H,2-5,8,10-11,13-15H2,1H3,(H,21,22)/b7-6-,12-9-/t16-/m0/s1 |
IUPAC InChI key ![](/pdbe/static/images/help.png) | MLHUENSFQCPBQH-ZBKJIUGYSA-N |
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wwPDB Information |
Atom count ![](/pdbe/static/images/help.png)
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52 (22 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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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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2008-06-02
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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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6OC : Atoms of Molecule
Total Number of Atoms: 52
Record |
Atom Name |
Symbol |
PDB Name |
Stereochemistry |
Is Aromatic |
Is Leaving Atom |
Charge |
X-Coordinate |
Y-Coordinate |
Z-Coordinate |
1 |
C18 |
C |
C18 |
N |
N |
N |
0 |
-6.347 |
5.013 |
0.411 |
2 |
C17 |
C |
C17 |
N |
N |
N |
0 |
-6.44 |
3.722 |
-0.404 |
3 |
C16 |
C |
C16 |
N |
N |
N |
0 |
-5.856 |
2.563 |
0.407 |
4 |
C15 |
C |
C15 |
N |
N |
N |
0 |
-5.949 |
1.272 |
-0.408 |
5 |
C14 |
C |
C14 |
N |
N |
N |
0 |
-5.364 |
0.114 |
0.404 |
6 |
C13 |
C |
C13 |
N |
N |
N |
0 |
-5.456 |
-1.158 |
-0.399 |
7 |
C12 |
C |
C12 |
N |
N |
N |
0 |
-4.389 |
-1.897 |
-0.579 |
8 |
C11 |
C |
C11 |
N |
N |
N |
0 |
-3.114 |
-1.572 |
0.156 |
9 |
C10 |
C |
C10 |
N |
N |
N |
0 |
-2.636 |
-2.795 |
0.896 |
10 |
C9 |
C |
C9 |
N |
N |
N |
0 |
-1.406 |
-3.218 |
0.736 |
11 |
C8 |
C |
C8 |
R |
N |
N |
0 |
-0.421 |
-2.391 |
-0.049 |
12 |
C7 |
C |
C7 |
N |
N |
N |
0 |
0.845 |
-2.181 |
0.783 |
13 |
C6 |
C |
C6 |
N |
N |
N |
0 |
1.78 |
-1.253 |
0.049 |
14 |
O3 |
O |
O3 |
N |
N |
N |
0 |
1.465 |
-0.807 |
-1.028 |
15 |
C5 |
C |
C5 |
N |
N |
N |
0 |
3.107 |
-0.883 |
0.66 |
16 |
C4 |
C |
C4 |
N |
N |
N |
0 |
3.856 |
0.062 |
-0.282 |
17 |
C3 |
C |
C3 |
N |
N |
N |
0 |
5.203 |
0.438 |
0.338 |
18 |
C2 |
C |
C2 |
N |
N |
N |
0 |
5.952 |
1.383 |
-0.603 |
19 |
C1 |
C |
C1 |
N |
N |
N |
0 |
7.279 |
1.753 |
0.007 |
20 |
O1 |
O |
O1 |
N |
N |
N |
0 |
7.594 |
1.307 |
1.085 |
21 |
O2 |
O |
O2 |
N |
N |
N |
0 |
8.111 |
2.579 |
-0.646 |
22 |
OXT |
O |
OXT |
N |
N |
Y |
0 |
-0.088 |
-3.071 |
-1.261 |
23 |
H181 |
H |
1H18 |
N |
N |
N |
0 |
-6.763 |
5.838 |
-0.167 |
24 |
H182 |
H |
2H18 |
N |
N |
N |
0 |
-6.909 |
4.899 |
1.338 |
25 |
H183 |
H |
3H18 |
N |
N |
N |
0 |
-5.303 |
5.222 |
0.643 |
26 |
H171 |
H |
1H17 |
N |
N |
N |
0 |
-7.484 |
3.512 |
-0.636 |
27 |
H172 |
H |
2H17 |
N |
N |
N |
0 |
-5.878 |
3.836 |
-1.331 |
28 |
H161 |
H |
1H16 |
N |
N |
N |
0 |
-4.812 |
2.773 |
0.639 |
29 |
H162 |
H |
2H16 |
N |
N |
N |
0 |
-6.418 |
2.449 |
1.334 |
30 |
H151 |
H |
1H15 |
N |
N |
N |
0 |
-6.993 |
1.063 |
-0.639 |
31 |
H152 |
H |
2H15 |
N |
N |
N |
0 |
-5.386 |
1.386 |
-1.334 |
32 |
H141 |
H |
1H14 |
N |
N |
N |
0 |
-4.32 |
0.323 |
0.635 |
33 |
H142 |
H |
2H14 |
N |
N |
N |
0 |
-5.926 |
-0.001 |
1.331 |
34 |
H13 |
H |
H13 |
N |
N |
N |
0 |
-6.4 |
-1.461 |
-0.826 |
35 |
H12 |
H |
H12 |
N |
N |
N |
0 |
-4.423 |
-2.739 |
-1.255 |
36 |
H111 |
H |
1H11 |
N |
N |
N |
0 |
-2.353 |
-1.259 |
-0.558 |
37 |
H112 |
H |
2H11 |
N |
N |
N |
0 |
-3.3 |
-0.767 |
0.866 |
38 |
H10 |
H |
H10 |
N |
N |
N |
0 |
-3.306 |
-3.322 |
1.559 |
39 |
H9 |
H |
H9 |
N |
N |
N |
0 |
-1.099 |
-4.159 |
1.167 |
40 |
H8 |
H |
H8 |
N |
N |
N |
0 |
-0.865 |
-1.424 |
-0.285 |
41 |
H7C1 |
H |
1H7C |
N |
N |
N |
0 |
0.58 |
-1.742 |
1.745 |
42 |
H7C2 |
H |
2H7C |
N |
N |
N |
0 |
1.338 |
-3.14 |
0.944 |
43 |
H5C1 |
H |
1H5C |
N |
N |
N |
0 |
2.942 |
-0.388 |
1.616 |
44 |
H5C2 |
H |
2H5C |
N |
N |
N |
0 |
3.7 |
-1.785 |
0.816 |
45 |
H4C1 |
H |
1H4C |
N |
N |
N |
0 |
4.021 |
-0.433 |
-1.238 |
46 |
H4C2 |
H |
2H4C |
N |
N |
N |
0 |
3.263 |
0.964 |
-0.437 |
47 |
H3C1 |
H |
1H3C |
N |
N |
N |
0 |
5.038 |
0.933 |
1.295 |
48 |
H3C2 |
H |
2H3C |
N |
N |
N |
0 |
5.795 |
-0.464 |
0.494 |
49 |
H2C1 |
H |
1H2C |
N |
N |
N |
0 |
6.117 |
0.888 |
-1.56 |
50 |
H2C2 |
H |
2H2C |
N |
N |
N |
0 |
5.359 |
2.285 |
-0.759 |
51 |
H2 |
H |
H2 |
N |
N |
N |
0 |
8.951 |
2.787 |
-0.215 |
52 |
HOT1 |
H |
1HOT |
N |
N |
N |
0 |
0.313 |
-3.941 |
-1.126 |
6OC : Chemical Bonds
Total Number of Bonds: 51
6OC : Used in PDB Entries
Total Number of PDB Entries: 1
Ligand Code |
PDB Entry ID |
Type |
Total |
Distinct |
6OC |
2vv4 ![Open in New Window](/pdbe-srv/pdbechem/images/newwin.png?_debugResources=y&n=1725283774476) |
Bound ligand
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1 |
1 |
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