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8TU : Summary
Code ![](/pdbe/static/images/help.png)
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8TU
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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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(6R,8S,9S)-8-(hydroxymethyl)-6,11,11-tris(oxidanyl)-9-propyl-dodecanoic 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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C16 H32 O6
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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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320.422 Da
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SMILES ![](/pdbe/static/images/help.png)
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Type | Program | Version | Descriptor |
SMILES
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CACTVS |
3.385 |
CCC[CH](CC(C)(O)O)[CH](CO)C[CH](O)CCCCC(O)=O |
SMILES
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OpenEye OEToolkits |
2.0.6 |
CCCC(CC(C)(O)O)C(CC(CCCCC(=O)O)O)CO |
Canonical SMILES
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CACTVS |
3.385 |
CCC[C@@H](CC(C)(O)O)[C@@H](CO)C[C@H](O)CCCCC(O)=O |
Canonical SMILES
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OpenEye OEToolkits |
2.0.6 |
CCC[C@@H](CC(C)(O)O)[C@H](C[C@@H](CCCCC(=O)O)O)CO |
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IUPAC InChI ![](/pdbe/static/images/help.png) | InChI=1S/C16H32O6/c1-3-6-12(10-16(2,21)22)13(11-17)9-14(18)7-4-5-8-15(19)20/h12-14,17-18,21-22H,3-11H2,1-2H3,(H,19,20)/t12-,13+,14+/m0/s1 |
IUPAC InChI key ![](/pdbe/static/images/help.png) | XPIGONIHXZGSPX-BFHYXJOUSA-N |
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wwPDB Information |
Atom count ![](/pdbe/static/images/help.png)
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54 (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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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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2017-09-20
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Last modified at ![](/pdbe/static/images/help.png)
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2018-09-14
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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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8TU : Atoms of Molecule
Total Number of Atoms: 54
Record |
Atom Name |
Symbol |
PDB Name |
Stereochemistry |
Is Aromatic |
Is Leaving Atom |
Charge |
X-Coordinate |
Y-Coordinate |
Z-Coordinate |
1 |
C2 |
C |
C1 |
N |
N |
N |
0 |
-6.917 |
-0.103 |
-0.263 |
2 |
C12 |
C |
C2 |
N |
N |
N |
0 |
1.763 |
2.198 |
0.312 |
3 |
C22 |
C |
C3 |
N |
N |
N |
0 |
6.742 |
1.326 |
-0.495 |
4 |
O1 |
O |
O1 |
N |
N |
N |
0 |
-8.113 |
0.073 |
0.321 |
5 |
O3 |
O |
O2 |
N |
N |
N |
0 |
-6.851 |
-0.57 |
-1.376 |
6 |
C4 |
C |
C4 |
N |
N |
N |
0 |
-5.657 |
0.289 |
0.466 |
7 |
C5 |
C |
C5 |
N |
N |
N |
0 |
-4.444 |
-0.013 |
-0.415 |
8 |
C6 |
C |
C6 |
N |
N |
N |
0 |
-3.165 |
0.385 |
0.325 |
9 |
C7 |
C |
C7 |
N |
N |
N |
0 |
-1.951 |
0.083 |
-0.556 |
10 |
C8 |
C |
C8 |
R |
N |
N |
0 |
-0.672 |
0.481 |
0.184 |
11 |
O9 |
O |
O3 |
N |
N |
N |
0 |
-0.515 |
-0.344 |
1.34 |
12 |
C10 |
C |
C9 |
N |
N |
N |
0 |
0.532 |
0.296 |
-0.742 |
13 |
C11 |
C |
C10 |
S |
N |
N |
0 |
1.809 |
0.702 |
-0.005 |
14 |
O13 |
O |
O4 |
N |
N |
N |
0 |
0.733 |
2.45 |
1.27 |
15 |
C14 |
C |
C11 |
S |
N |
N |
0 |
3.023 |
0.405 |
-0.887 |
16 |
C15 |
C |
C12 |
N |
N |
N |
0 |
3.167 |
-1.108 |
-1.064 |
17 |
C16 |
C |
C13 |
N |
N |
N |
0 |
2.879 |
-1.807 |
0.266 |
18 |
C17 |
C |
C14 |
N |
N |
N |
0 |
3.767 |
-1.21 |
1.359 |
19 |
O19 |
O |
O5 |
N |
N |
N |
0 |
1.505 |
-1.622 |
0.613 |
20 |
O18 |
O |
O6 |
N |
N |
N |
0 |
3.154 |
-3.204 |
0.139 |
21 |
C20 |
C |
C15 |
N |
N |
N |
0 |
4.285 |
0.962 |
-0.224 |
22 |
C21 |
C |
C16 |
N |
N |
N |
0 |
5.481 |
0.768 |
-1.158 |
23 |
H1 |
H |
H1 |
N |
N |
N |
0 |
2.723 |
2.513 |
0.72 |
24 |
H2 |
H |
H2 |
N |
N |
N |
0 |
1.554 |
2.756 |
-0.6 |
25 |
H3 |
H |
H3 |
N |
N |
N |
0 |
6.923 |
0.799 |
0.442 |
26 |
H4 |
H |
H4 |
N |
N |
N |
0 |
7.594 |
1.187 |
-1.16 |
27 |
H5 |
H |
H5 |
N |
N |
N |
0 |
6.607 |
2.388 |
-0.294 |
28 |
H6 |
H |
H6 |
N |
N |
N |
0 |
-8.892 |
-0.193 |
-0.186 |
29 |
H7 |
H |
H7 |
N |
N |
N |
0 |
-5.686 |
1.355 |
0.693 |
30 |
H8 |
H |
H8 |
N |
N |
N |
0 |
-5.583 |
-0.278 |
1.393 |
31 |
H9 |
H |
H9 |
N |
N |
N |
0 |
-4.415 |
-1.078 |
-0.643 |
32 |
H10 |
H |
H10 |
N |
N |
N |
0 |
-4.518 |
0.555 |
-1.343 |
33 |
H11 |
H |
H11 |
N |
N |
N |
0 |
-3.193 |
1.451 |
0.552 |
34 |
H12 |
H |
H12 |
N |
N |
N |
0 |
-3.091 |
-0.183 |
1.253 |
35 |
H13 |
H |
H13 |
N |
N |
N |
0 |
-1.923 |
-0.982 |
-0.784 |
36 |
H14 |
H |
H14 |
N |
N |
N |
0 |
-2.025 |
0.651 |
-1.484 |
37 |
H15 |
H |
H15 |
N |
N |
N |
0 |
-0.739 |
1.525 |
0.489 |
38 |
H16 |
H |
H16 |
N |
N |
N |
0 |
-0.449 |
-1.289 |
1.143 |
39 |
H17 |
H |
H17 |
N |
N |
N |
0 |
0.602 |
-0.749 |
-1.043 |
40 |
H18 |
H |
H18 |
N |
N |
N |
0 |
0.409 |
0.922 |
-1.627 |
41 |
H19 |
H |
H19 |
N |
N |
N |
0 |
1.888 |
0.136 |
0.924 |
42 |
H20 |
H |
H20 |
N |
N |
N |
0 |
0.646 |
3.381 |
1.519 |
43 |
H21 |
H |
H21 |
N |
N |
N |
0 |
2.888 |
0.874 |
-1.862 |
44 |
H22 |
H |
H22 |
N |
N |
N |
0 |
2.46 |
-1.454 |
-1.818 |
45 |
H23 |
H |
H23 |
N |
N |
N |
0 |
4.183 |
-1.342 |
-1.385 |
46 |
H24 |
H |
H24 |
N |
N |
N |
0 |
3.43 |
-0.199 |
1.588 |
47 |
H25 |
H |
H25 |
N |
N |
N |
0 |
3.703 |
-1.826 |
2.256 |
48 |
H26 |
H |
H26 |
N |
N |
N |
0 |
4.8 |
-1.179 |
1.012 |
49 |
H27 |
H |
H27 |
N |
N |
N |
0 |
0.884 |
-1.977 |
-0.036 |
50 |
H28 |
H |
H28 |
N |
N |
N |
0 |
2.993 |
-3.711 |
0.946 |
51 |
H29 |
H |
H29 |
N |
N |
N |
0 |
4.15 |
2.025 |
-0.023 |
52 |
H30 |
H |
H30 |
N |
N |
N |
0 |
4.466 |
0.436 |
0.713 |
53 |
H31 |
H |
H31 |
N |
N |
N |
0 |
5.299 |
1.295 |
-2.095 |
54 |
H32 |
H |
H32 |
N |
N |
N |
0 |
5.615 |
-0.295 |
-1.359 |
8TU : Chemical Bonds
Total Number of Bonds: 53
8TU : Used in PDB Entries
Total Number of PDB Entries: 1
Ligand Code |
PDB Entry ID |
Type |
Total |
Distinct |
8TU |
5ydd ![Open in New Window](/pdbe-srv/pdbechem/images/newwin.png?_debugResources=y&n=1724435556296) |
Bound ligand
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1 |
1 |
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