Chemical Components in the PDB

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8TU : Summary

Code

8TU

One-letter code

X

Molecule name

(6R,8S,9S)-8-(hydroxymethyl)-6,11,11-tris(oxidanyl)-9-propyl-dodecanoic acid

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.6 (6~{R},8~{S},9~{S})-8-(hydroxymethyl)-6,11,11-tris(oxidanyl)-9-propyl-dodecanoic acid

Formula

C16 H32 O6

Formal charge

0

Molecular weight

320.422 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 CCC[CH](CC(C)(O)O)[CH](CO)C[CH](O)CCCCC(O)=O
SMILES OpenEye OEToolkits 2.0.6 CCCC(CC(C)(O)O)C(CC(CCCCC(=O)O)O)CO
Canonical SMILES CACTVS 3.385 CCC[C@@H](CC(C)(O)O)[C@@H](CO)C[C@H](O)CCCCC(O)=O
Canonical SMILES OpenEye OEToolkits 2.0.6 CCC[C@@H](CC(C)(O)O)[C@H](C[C@@H](CCCCC(=O)O)O)CO

IUPAC InChI

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

XPIGONIHXZGSPX-BFHYXJOUSA-N
8TU

wwPDB Information

Atom count

54 (22 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2017-09-20

Last modified at

2018-09-14

Status

Released

Obsoleted

Not Assigned



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
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 C21 C20 C C sing 1.53 N N
2 C21 C22 C C sing 1.53 N N
3 C20 C14 C C sing 1.53 N N
4 O13 C12 O C sing 1.43 N N
5 C12 C11 C C sing 1.53 N N
6 C15 C14 C C sing 1.53 N N
7 C15 C16 C C sing 1.53 N N
8 C14 C11 C C sing 1.53 N N
9 C11 C10 C C sing 1.53 N N
10 O18 C16 O C sing 1.43 N N
11 O9 C8 O C sing 1.43 N N
12 C16 C17 C C sing 1.53 N N
13 C16 O19 C O sing 1.43 N N
14 C10 C8 C C sing 1.53 N N
15 C8 C7 C C sing 1.53 N N
16 C7 C6 C C sing 1.53 N N
17 C6 C5 C C sing 1.53 N N
18 C5 C4 C C sing 1.53 N N
19 O3 C2 O C doub 1.21 N N
20 C2 O1 C O sing 1.34 N N
21 C2 C4 C C sing 1.51 N N
22 C12 H1 C H sing 1.09 N N
23 C12 H2 C H sing 1.09 N N
24 C22 H3 C H sing 1.09 N N
25 C22 H4 C H sing 1.09 N N
26 C22 H5 C H sing 1.09 N N
27 O1 H6 O H sing 0.97 N N
28 C4 H7 C H sing 1.09 N N
29 C4 H8 C H sing 1.09 N N
30 C5 H9 C H sing 1.09 N N
31 C5 H10 C H sing 1.09 N N
32 C6 H11 C H sing 1.09 N N
33 C6 H12 C H sing 1.09 N N
34 C7 H13 C H sing 1.09 N N
35 C7 H14 C H sing 1.09 N N
36 C8 H15 C H sing 1.09 N N
37 O9 H16 O H sing 0.97 N N
38 C10 H17 C H sing 1.09 N N
39 C10 H18 C H sing 1.09 N N
40 C11 H19 C H sing 1.09 N N
41 O13 H20 O H sing 0.97 N N
42 C14 H21 C H sing 1.09 N N
43 C15 H22 C H sing 1.09 N N
44 C15 H23 C H sing 1.09 N N
45 C17 H24 C H sing 1.09 N N
46 C17 H25 C H sing 1.09 N N
47 C17 H26 C H sing 1.09 N N
48 O19 H27 O H sing 0.97 N N
49 O18 H28 O H sing 0.97 N N
50 C20 H29 C H sing 1.09 N N
51 C20 H30 C H sing 1.09 N N
52 C21 H31 C H sing 1.09 N N
53 C21 H32 C H sing 1.09 N N



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 Bound ligand 1 1