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MYX : Summary
Code
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MYX
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One-letter code
|
X
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Molecule name
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(2Z,6E)-7-{2'-[(2E,4E)-1,6-DIMETHYLHEPTA-2,4-DIENYL]-2,4'-BI-1,3-THIAZOL-4-YL}-3,5-DIMETHOXY-4-METHYLHEPTA-2,6-DIENAMID
E
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Systematic names
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Formula
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C25 H33 N3 O3 S2
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Formal charge
|
0
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Molecular weight
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487.678 Da
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SMILES
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Type | Program | Version | Descriptor |
SMILES
|
ACDLabs |
10.04 |
O=C(N)\C=C(\OC)C(C)C(OC)/C=C/c1nc(sc1)c2nc(sc2)C(\C=C\C=C\C(C)C)C |
SMILES
|
CACTVS |
3.385 |
CO[CH](C=Cc1csc(n1)c2csc(n2)[CH](C)C=CC=CC(C)C)[CH](C)C(OC)=CC(N)=O |
SMILES
|
OpenEye OEToolkits |
1.7.5 |
CC(C)C=CC=CC(C)c1nc(cs1)c2nc(cs2)C=CC(C(C)C(=CC(=O)N)OC)OC |
Canonical SMILES
|
CACTVS |
3.385 |
CO[C@@H](\C=C\c1csc(n1)c2csc(n2)[C@@H](C)\C=C\C=C\C(C)C)[C@@H](C)C(\OC)=C/C(N)=O |
Canonical SMILES
|
OpenEye OEToolkits |
1.7.5 |
C[C@@H](/C=C/C=C/C(C)C)c1nc(cs1)c2nc(cs2)/C=C/[C@@H]([C@@H](C)/C(=C\C(=O)N)/OC)OC |
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IUPAC InChI | InChI=1S/C25H33N3O3S2/c1-16(2)9-7-8-10-17(3)24-28-20(15-33-24)25-27-19(14-32-25)11-12-21(30-5)18(4)22(31-6)13-23(26)29/h7-18,21H,1-6H3,(H2,26,29)/b9-7+,10-8+,12-11+,22-13+/t17-,18+,21-/m0/s1 |
IUPAC InChI key | XKTFQMCPGMTBMD-FYHMSGCOSA-N |
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wwPDB Information |
Atom count
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66 (33 without Hydrogen)
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Polymer type
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Bound ligand
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Type description
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NON-POLYMER
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Type code
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HETAIN
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Is modified
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No
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Standard parent
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Not Assigned
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Defined at
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2004-03-29
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Last modified at
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2020-06-17
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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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MYX : Atoms of Molecule
Total Number of Atoms: 66
Record |
Atom Name |
Symbol |
PDB Name |
Stereochemistry |
Is Aromatic |
Is Leaving Atom |
Charge |
X-Coordinate |
Y-Coordinate |
Z-Coordinate |
1 |
O1 |
O |
O1 |
N |
N |
N |
0 |
-5.391 |
2.096 |
1.136 |
2 |
C1 |
C |
C1 |
N |
N |
N |
0 |
-6.487 |
2.534 |
0.841 |
3 |
N1 |
N |
N1 |
N |
N |
N |
0 |
-7.042 |
3.516 |
1.579 |
4 |
C2 |
C |
C2 |
N |
N |
N |
0 |
-7.178 |
2.016 |
-0.284 |
5 |
C3 |
C |
C3 |
N |
N |
N |
0 |
-6.583 |
1.111 |
-1.08 |
6 |
O2 |
O |
O2 |
N |
N |
N |
0 |
-7.304 |
0.456 |
-2.012 |
7 |
C4 |
C |
C4 |
N |
N |
N |
0 |
-8.717 |
0.778 |
-2.099 |
8 |
C5 |
C |
C5 |
R |
N |
N |
0 |
-5.11 |
0.829 |
-0.931 |
9 |
C6 |
C |
C6 |
N |
N |
N |
0 |
-4.489 |
0.62 |
-2.313 |
10 |
C7 |
C |
C7 |
S |
N |
N |
0 |
-4.916 |
-0.432 |
-0.087 |
11 |
O3 |
O |
O3 |
N |
N |
N |
0 |
-5.428 |
-1.563 |
-0.796 |
12 |
C8 |
C |
C8 |
N |
N |
N |
0 |
-5.93 |
-2.6 |
0.049 |
13 |
C9 |
C |
C9 |
N |
N |
N |
0 |
-3.447 |
-0.633 |
0.185 |
14 |
C10 |
C |
C10 |
N |
N |
N |
0 |
-3.001 |
-0.654 |
1.433 |
15 |
C11 |
C |
C11 |
N |
Y |
N |
0 |
-1.561 |
-0.851 |
1.7 |
16 |
C12 |
C |
C12 |
N |
Y |
N |
0 |
-1.056 |
-0.88 |
2.951 |
17 |
N2 |
N |
N2 |
N |
Y |
N |
0 |
-0.677 |
-1.016 |
0.729 |
18 |
C13 |
C |
C13 |
N |
Y |
N |
0 |
0.563 |
-1.181 |
1.081 |
19 |
C14 |
C |
C14 |
N |
Y |
N |
0 |
1.696 |
-1.379 |
0.153 |
20 |
C15 |
C |
C15 |
N |
Y |
N |
0 |
1.55 |
-1.409 |
-1.19 |
21 |
N3 |
N |
N3 |
N |
Y |
N |
0 |
2.947 |
-1.538 |
0.562 |
22 |
C16 |
C |
C16 |
N |
Y |
N |
0 |
3.846 |
-1.702 |
-0.345 |
23 |
C17 |
C |
C17 |
S |
N |
N |
0 |
5.315 |
-1.896 |
-0.072 |
24 |
C18 |
C |
C18 |
N |
N |
N |
0 |
5.764 |
-3.246 |
-0.637 |
25 |
C19 |
C |
C19 |
N |
N |
N |
0 |
6.099 |
-0.79 |
-0.73 |
26 |
C20 |
C |
C20 |
N |
N |
N |
0 |
6.853 |
0.018 |
0.006 |
27 |
C21 |
C |
C21 |
N |
N |
N |
0 |
7.619 |
1.098 |
-0.636 |
28 |
C22 |
C |
C22 |
N |
N |
N |
0 |
8.373 |
1.907 |
0.101 |
29 |
C23 |
C |
C23 |
N |
N |
N |
0 |
9.157 |
3.013 |
-0.557 |
30 |
C24 |
C |
C24 |
N |
N |
N |
0 |
8.708 |
4.362 |
0.007 |
31 |
C25 |
C |
C25 |
N |
N |
N |
0 |
10.649 |
2.815 |
-0.281 |
32 |
S1 |
S |
S1 |
N |
Y |
N |
0 |
0.684 |
-1.133 |
2.837 |
33 |
S2 |
S |
S2 |
N |
Y |
N |
0 |
3.141 |
-1.665 |
-1.901 |
34 |
HN11 |
H |
1HN1 |
N |
N |
N |
0 |
-6.568 |
3.873 |
2.346 |
35 |
HN12 |
H |
2HN1 |
N |
N |
N |
0 |
-7.916 |
3.865 |
1.344 |
36 |
H2 |
H |
H2 |
N |
N |
N |
0 |
-8.183 |
2.349 |
-0.501 |
37 |
H41 |
H |
1H4 |
N |
N |
N |
0 |
-9.2 |
0.557 |
-1.146 |
38 |
H42 |
H |
2H4 |
N |
N |
N |
0 |
-8.835 |
1.837 |
-2.329 |
39 |
H43 |
H |
3H4 |
N |
N |
N |
0 |
-9.178 |
0.182 |
-2.886 |
40 |
H5 |
H |
H5 |
N |
N |
N |
0 |
-4.627 |
1.673 |
-0.439 |
41 |
H61 |
H |
1H6 |
N |
N |
N |
0 |
-4.628 |
1.518 |
-2.914 |
42 |
H62 |
H |
2H6 |
N |
N |
N |
0 |
-3.424 |
0.416 |
-2.205 |
43 |
H63 |
H |
3H6 |
N |
N |
N |
0 |
-4.973 |
-0.225 |
-2.805 |
44 |
H83 |
H |
3H8 |
N |
N |
N |
0 |
-6.292 |
-3.425 |
-0.564 |
45 |
H7 |
H |
H7 |
N |
N |
N |
0 |
-5.449 |
-0.324 |
0.857 |
46 |
H81 |
H |
1H8 |
N |
N |
N |
0 |
-5.133 |
-2.955 |
0.702 |
47 |
H82 |
H |
2H8 |
N |
N |
N |
0 |
-6.749 |
-2.21 |
0.654 |
48 |
H9 |
H |
H9 |
N |
N |
N |
0 |
-2.758 |
-0.76 |
-0.637 |
49 |
H10 |
H |
H10 |
N |
N |
N |
0 |
-3.69 |
-0.527 |
2.255 |
50 |
H12 |
H |
H12 |
N |
N |
N |
0 |
-1.621 |
-0.768 |
3.865 |
51 |
H15 |
H |
H15 |
N |
N |
N |
0 |
0.622 |
-1.297 |
-1.732 |
52 |
H17 |
H |
H17 |
N |
N |
N |
0 |
5.491 |
-1.876 |
1.003 |
53 |
H181 |
H |
1H18 |
N |
N |
N |
0 |
5.588 |
-3.266 |
-1.712 |
54 |
H182 |
H |
2H18 |
N |
N |
N |
0 |
6.827 |
-3.387 |
-0.44 |
55 |
H183 |
H |
3H18 |
N |
N |
N |
0 |
5.197 |
-4.046 |
-0.161 |
56 |
H19 |
H |
H19 |
N |
N |
N |
0 |
6.048 |
-0.655 |
-1.8 |
57 |
H20 |
H |
H20 |
N |
N |
N |
0 |
6.904 |
-0.117 |
1.077 |
58 |
H21 |
H |
H21 |
N |
N |
N |
0 |
7.568 |
1.233 |
-1.706 |
59 |
H22 |
H |
H22 |
N |
N |
N |
0 |
8.424 |
1.772 |
1.171 |
60 |
H23 |
H |
H23 |
N |
N |
N |
0 |
8.981 |
2.993 |
-1.633 |
61 |
H241 |
H |
1H24 |
N |
N |
N |
0 |
8.884 |
4.382 |
1.083 |
62 |
H242 |
H |
2H24 |
N |
N |
N |
0 |
9.275 |
5.162 |
-0.468 |
63 |
H243 |
H |
3H24 |
N |
N |
N |
0 |
7.645 |
4.503 |
-0.19 |
64 |
H251 |
H |
1H25 |
N |
N |
N |
0 |
10.968 |
1.854 |
-0.683 |
65 |
H252 |
H |
2H25 |
N |
N |
N |
0 |
11.216 |
3.615 |
-0.757 |
66 |
H253 |
H |
3H25 |
N |
N |
N |
0 |
10.824 |
2.835 |
0.795 |
MYX : Chemical Bonds
Total Number of Bonds: 67
MYX : Used in PDB Entries
Total Number of PDB Entries: 2
Ligand Code |
PDB Entry ID |
Type |
Total |
Distinct |
MYX |
1sqp |
Bound ligand
|
1 |
1 |
MYX |
5yjx |
Bound ligand
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2 |
1 |
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