Chemical Components in the PDB

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MYX : Summary

Code

MYX

One-letter code

X

Molecule name

(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

Systematic names

ProgramVersionName
ACDLabs 10.04 (2E,4R,5S,6E)-7-{2'-[(1S,2E,4E)-1,6-dimethylhepta-2,4-dien-1-yl]-2,4'-bi-1,3-thiazol-4-yl}-3,5-dimethoxy-4-methylhepta-2,6-dienamide
OpenEye OEToolkits 1.5.0 (2E,4R,5S,6E)-3,5-dimethoxy-4-methyl-7-[2-[2-[(2S,3E,5E)-7-methylocta-3,5-dien-2-yl]-1,3-thiazol-4-yl]-1,3-thiazol-4-yl]hepta-2,6-dienamide

Formula

C25 H33 N3 O3 S2

Formal charge

0

Molecular weight

487.678 Da

SMILES

TypeProgramVersionDescriptor
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

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
MYX

wwPDB Information

Atom count

66 (33 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2004-03-29

Last modified at

2020-06-17

Status

Released

Obsoleted

Not Assigned



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
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 O1 C1 O C doub 1.22 N N
2 C1 N1 C N sing 1.35 N N
3 C1 C2 C C sing 1.42 N N
4 N1 HN11 N H sing 0.97 N N
5 N1 HN12 N H sing 0.97 N N
6 C2 C3 C C doub 1.34 E N
7 C2 H2 C H sing 1.08 N N
8 C3 O2 C O sing 1.35 N N
9 C3 C5 C C sing 1.51 N N
10 O2 C4 O C sing 1.45 N N
11 C4 H41 C H sing 1.09 N N
12 C4 H42 C H sing 1.09 N N
13 C4 H43 C H sing 1.09 N N
14 C5 C6 C C sing 1.53 N N
15 C5 C7 C C sing 1.53 N N
16 C5 H5 C H sing 1.09 N N
17 C6 H61 C H sing 1.09 N N
18 C6 H62 C H sing 1.09 N N
19 C6 H63 C H sing 1.09 N N
20 C7 O3 C O sing 1.43 N N
21 C7 C9 C C sing 1.51 N N
22 C7 H7 C H sing 1.09 N N
23 O3 C8 O C sing 1.43 N N
24 C8 H81 C H sing 1.09 N N
25 C8 H82 C H sing 1.09 N N
26 C8 H83 C H sing 1.09 N N
27 C9 C10 C C doub 1.33 E N
28 C9 H9 C H sing 1.08 N N
29 C10 C11 C C sing 1.48 N N
30 C10 H10 C H sing 1.08 N N
31 C11 C12 C C doub 1.35 N Y
32 C11 N2 C N sing 1.32 N Y
33 C12 S1 C S sing 1.76 N Y
34 C12 H12 C H sing 1.08 N N
35 N2 C13 N C doub 1.3 N Y
36 C13 C14 C C sing 1.48 N Y
37 C13 S1 C S sing 1.76 N Y
38 C14 C15 C C doub 1.35 N Y
39 C14 N3 C N sing 1.33 N Y
40 C15 S2 C S sing 1.76 N Y
41 C15 H15 C H sing 1.08 N N
42 N3 C16 N C doub 1.29 N Y
43 C16 C17 C C sing 1.51 N N
44 C16 S2 C S sing 1.71 N Y
45 C17 C18 C C sing 1.53 N N
46 C17 C19 C C sing 1.51 N N
47 C17 H17 C H sing 1.09 N N
48 C18 H181 C H sing 1.09 N N
49 C18 H182 C H sing 1.09 N N
50 C18 H183 C H sing 1.09 N N
51 C19 C20 C C doub 1.33 E N
52 C19 H19 C H sing 1.08 N N
53 C20 C21 C C sing 1.47 N N
54 C20 H20 C H sing 1.08 N N
55 C21 C22 C C doub 1.33 E N
56 C21 H21 C H sing 1.08 N N
57 C22 C23 C C sing 1.51 N N
58 C22 H22 C H sing 1.08 N N
59 C23 C24 C C sing 1.53 N N
60 C23 C25 C C sing 1.53 N N
61 C23 H23 C H sing 1.09 N N
62 C24 H241 C H sing 1.09 N N
63 C24 H242 C H sing 1.09 N N
64 C24 H243 C H sing 1.09 N N
65 C25 H251 C H sing 1.09 N N
66 C25 H252 C H sing 1.09 N N
67 C25 H253 C H sing 1.09 N N



MYX : Used in PDB Entries

Total Number of PDB Entries: 2
Ligand Code PDB Entry ID Type Total Distinct
MYX 1sqp Open in New Window Bound ligand 1 1
MYX 5yjx Open in New Window Bound ligand 2 1