|
DEB : Summary
Code
|
DEB
|
One-letter code
|
X
|
Molecule name
|
6-DEOXYERYTHRONOLIDE B
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Systematic names
|
|
Formula
|
C21 H38 O6
|
Formal charge
|
0
|
Molecular weight
|
386.523 Da
|
SMILES
|
Type | Program | Version | Descriptor |
SMILES
|
ACDLabs |
10.04 |
O=C1OC(C(C(O)C(C(=O)C(CC(C)C(O)C(C)C(O)C1C)C)C)C)CC |
SMILES
|
CACTVS |
3.341 |
CC[CH]1OC(=O)[CH](C)[CH](O)[CH](C)[CH](O)[CH](C)C[CH](C)C(=O)[CH](C)[CH](O)[CH]1C |
SMILES
|
OpenEye OEToolkits |
1.5.0 |
CCC1C(C(C(C(=O)C(CC(C(C(C(C(C(=O)O1)C)O)C)O)C)C)C)O)C |
Canonical SMILES
|
CACTVS |
3.341 |
CC[C@H]1OC(=O)[C@H](C)[C@@H](O)[C@H](C)[C@@H](O)[C@@H](C)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@H]1C |
Canonical SMILES
|
OpenEye OEToolkits |
1.5.0 |
CC[C@@H]1[C@@H]([C@@H]([C@H](C(=O)[C@@H](C[C@@H]([C@@H]([C@H]([C@@H]([C@H](C(=O)O1)C)O)C)O)C)C)C)O)C |
|
IUPAC InChI | InChI=1S/C21H38O6/c1-8-16-12(4)19(24)13(5)17(22)10(2)9-11(3)18(23)14(6)20(25)15(7)21(26)27-16/h10-16,18-20,23-25H,8-9H2,1-7H3/t10-,11+,12+,13+,14-,15-,16-,18+,19+,20+/m1/s1 |
IUPAC InChI key | HQZOLNNEQAKEHT-IBBGRPSASA-N |
|
wwPDB Information |
Atom count
|
65 (27 without Hydrogen)
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Polymer type
|
Bound ligand
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Type description
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NON-POLYMER
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Type code
|
HETAIN
|
Is modified
|
No
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Standard parent
|
Not Assigned
|
Defined at
|
1999-07-08
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Last modified at
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2011-06-04
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Status
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Released
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Obsoleted
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Not Assigned
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DEB : Atoms of Molecule
Total Number of Atoms: 65
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 |
2.111 |
0.242 |
0.167 |
2 |
C2 |
C |
C2 |
R |
N |
N |
0 |
2.299 |
-0.434 |
-1.165 |
3 |
C3 |
C |
C3 |
S |
N |
N |
0 |
1.662 |
0.463 |
-2.203 |
4 |
C4 |
C |
C4 |
R |
N |
N |
0 |
0.435 |
-0.288 |
-2.82 |
5 |
C5 |
C |
C5 |
S |
N |
N |
0 |
-0.652 |
0.636 |
-3.141 |
6 |
C6 |
C |
C6 |
S |
N |
N |
0 |
-1.977 |
0.233 |
-2.432 |
7 |
C7 |
C |
C7 |
N |
N |
N |
0 |
-1.647 |
0.062 |
-0.914 |
8 |
C8 |
C |
C8 |
R |
N |
N |
0 |
-2.907 |
-0.495 |
-0.141 |
9 |
C9 |
C |
C9 |
N |
N |
N |
0 |
-3.088 |
0.251 |
1.147 |
10 |
C10 |
C |
C10 |
R |
N |
N |
0 |
-2.249 |
-0.111 |
2.39 |
11 |
C11 |
C |
C11 |
S |
N |
N |
0 |
-0.798 |
0.304 |
2.107 |
12 |
C12 |
C |
C12 |
R |
N |
N |
0 |
0.196 |
-0.394 |
3.02 |
13 |
C13 |
C |
C13 |
R |
N |
N |
0 |
1.64 |
0.009 |
2.557 |
14 |
C14 |
C |
C14 |
N |
N |
N |
0 |
2.611 |
-0.47 |
3.676 |
15 |
C15 |
C |
C15 |
N |
N |
N |
0 |
4.031 |
-0.001 |
3.356 |
16 |
O16 |
O |
O16 |
N |
N |
N |
0 |
1.94 |
-0.548 |
1.328 |
17 |
O17 |
O |
O17 |
N |
N |
N |
0 |
2.048 |
1.432 |
0.274 |
18 |
C18 |
C |
C18 |
N |
N |
N |
0 |
3.769 |
-0.476 |
-1.446 |
19 |
O19 |
O |
O19 |
N |
N |
N |
0 |
2.592 |
0.798 |
-3.232 |
20 |
C20 |
C |
C20 |
N |
N |
N |
0 |
0.919 |
-0.974 |
-4.183 |
21 |
O21 |
O |
O21 |
N |
N |
N |
0 |
-0.938 |
0.664 |
-4.526 |
22 |
C22 |
C |
C22 |
N |
N |
N |
0 |
-2.537 |
-1.053 |
-3.045 |
23 |
C23 |
C |
C23 |
N |
N |
N |
0 |
-2.751 |
-2.026 |
0.151 |
24 |
O24 |
O |
O24 |
N |
N |
N |
0 |
-3.945 |
1.079 |
1.217 |
25 |
C25 |
C |
C25 |
N |
N |
N |
0 |
-2.706 |
0.73 |
3.527 |
26 |
O26 |
O |
O26 |
N |
N |
N |
0 |
-0.653 |
1.762 |
2.233 |
27 |
C27 |
C |
C27 |
N |
N |
N |
0 |
0.075 |
-1.86 |
2.76 |
28 |
H2 |
H |
H2 |
N |
N |
N |
0 |
1.811 |
-1.425 |
-1.097 |
29 |
H3 |
H |
H3 |
N |
N |
N |
0 |
1.254 |
1.406 |
-1.823 |
30 |
H4 |
H |
H4 |
N |
N |
N |
0 |
0.076 |
-1.076 |
-2.143 |
31 |
H5 |
H |
H5 |
N |
N |
N |
0 |
-0.436 |
1.616 |
-2.798 |
32 |
H6 |
H |
H6 |
N |
N |
N |
0 |
-2.681 |
1.038 |
-2.486 |
33 |
H71 |
H |
1H7 |
N |
N |
N |
0 |
-0.797 |
-0.652 |
-0.737 |
34 |
H72 |
H |
2H7 |
N |
N |
N |
0 |
-1.468 |
0.993 |
-0.411 |
35 |
H8 |
H |
H8 |
N |
N |
N |
0 |
-3.822 |
-0.398 |
-0.78 |
36 |
H10 |
H |
H10 |
N |
N |
N |
0 |
-2.373 |
-1.141 |
2.629 |
37 |
H11 |
H |
H11 |
N |
N |
N |
0 |
-0.567 |
0.116 |
0.972 |
38 |
H12 |
H |
H12 |
N |
N |
N |
0 |
-0.052 |
-0.145 |
4.002 |
39 |
H13 |
H |
H13 |
N |
N |
N |
0 |
1.715 |
1.138 |
2.562 |
40 |
H141 |
H |
1H14 |
N |
N |
N |
0 |
2.592 |
-1.559 |
3.731 |
41 |
H142 |
H |
2H14 |
N |
N |
N |
0 |
2.297 |
-0.053 |
4.633 |
42 |
H181 |
H |
1H18 |
N |
N |
N |
0 |
4.273 |
-1.037 |
-0.659 |
43 |
H151 |
H |
1H15 |
N |
N |
N |
0 |
4.71 |
-0.337 |
4.139 |
44 |
H152 |
H |
2H15 |
N |
N |
N |
0 |
4.345 |
-0.418 |
2.399 |
45 |
H153 |
H |
3H15 |
N |
N |
N |
0 |
4.05 |
1.087 |
3.301 |
46 |
H182 |
H |
2H18 |
N |
N |
N |
0 |
3.941 |
-0.962 |
-2.407 |
47 |
H183 |
H |
3H18 |
N |
N |
N |
0 |
4.162 |
0.539 |
-1.477 |
48 |
HO9 |
H |
HO9 |
N |
N |
N |
0 |
3.329 |
1.256 |
-2.804 |
49 |
H201 |
H |
1H20 |
N |
N |
N |
0 |
1.725 |
-1.677 |
-3.971 |
50 |
H202 |
H |
2H20 |
N |
N |
N |
0 |
0.083 |
-1.507 |
-4.638 |
51 |
H203 |
H |
3H20 |
N |
N |
N |
0 |
1.277 |
-0.207 |
-4.87 |
52 |
HO1 |
H |
HO1 |
N |
N |
N |
0 |
-1.661 |
1.294 |
-4.649 |
53 |
H221 |
H |
1H22 |
N |
N |
N |
0 |
-3.464 |
-1.322 |
-2.539 |
54 |
H222 |
H |
2H22 |
N |
N |
N |
0 |
-2.735 |
-0.894 |
-4.105 |
55 |
H223 |
H |
3H22 |
N |
N |
N |
0 |
-1.812 |
-1.858 |
-2.927 |
56 |
H231 |
H |
1H23 |
N |
N |
N |
0 |
-3.631 |
-2.386 |
0.683 |
57 |
H232 |
H |
2H23 |
N |
N |
N |
0 |
-2.649 |
-2.567 |
-0.789 |
58 |
H233 |
H |
3H23 |
N |
N |
N |
0 |
-1.863 |
-2.19 |
0.762 |
59 |
H251 |
H |
1H25 |
N |
N |
N |
0 |
-3.761 |
0.538 |
3.721 |
60 |
H252 |
H |
2H25 |
N |
N |
N |
0 |
-2.123 |
0.487 |
4.416 |
61 |
H253 |
H |
3H25 |
N |
N |
N |
0 |
-2.567 |
1.782 |
3.279 |
62 |
HO6 |
H |
HO6 |
N |
N |
N |
0 |
-1.251 |
2.159 |
1.584 |
63 |
H271 |
H |
1H27 |
N |
N |
N |
0 |
0.774 |
-2.401 |
3.397 |
64 |
H272 |
H |
2H27 |
N |
N |
N |
0 |
-0.942 |
-2.185 |
2.979 |
65 |
H273 |
H |
3H27 |
N |
N |
N |
0 |
0.304 |
-2.064 |
1.714 |
DEB : Chemical Bonds
Total Number of Bonds: 65
DEB : Used in PDB Entries
Total Number of PDB Entries: 11
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