|
2DX : Summary
Code
|
2DX
|
One-letter code
|
X
|
Molecule name
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(3S,8aR)-2-[(2S)-2-cyclohexyl-2-{[(2S)-2-(methylamino)butanoyl]amino}acetyl]-N-[(4R)-3,4-dihydro-2H-chromen-4-yl]octahydropyrrolo[1,2-a]pyrazine-3-carboxamide
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Systematic names
|
|
Formula
|
C30 H45 N5 O4
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Formal charge
|
0
|
Molecular weight
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539.709 Da
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SMILES
|
Type | Program | Version | Descriptor |
SMILES
|
ACDLabs |
12.01 |
O=C(NC(C(=O)N2CC1N(CCC1)CC2C(=O)NC3c4c(OCC3)cccc4)C5CCCCC5)C(NC)CC |
SMILES
|
CACTVS |
3.385 |
CC[CH](NC)C(=O)N[CH](C1CCCCC1)C(=O)N2C[CH]3CCCN3C[CH]2C(=O)N[CH]4CCOc5ccccc45 |
SMILES
|
OpenEye OEToolkits |
1.7.6 |
CCC(C(=O)NC(C1CCCCC1)C(=O)N2CC3CCCN3CC2C(=O)NC4CCOc5c4cccc5)NC |
Canonical SMILES
|
CACTVS |
3.385 |
CC[C@H](NC)C(=O)N[C@@H](C1CCCCC1)C(=O)N2C[C@H]3CCCN3C[C@H]2C(=O)N[C@@H]4CCOc5ccccc45 |
Canonical SMILES
|
OpenEye OEToolkits |
1.7.6 |
CC[C@@H](C(=O)N[C@@H](C1CCCCC1)C(=O)N2C[C@H]3CCCN3C[C@H]2C(=O)N[C@@H]4CCOc5c4cccc5)NC |
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IUPAC InChI | InChI=1S/C30H45N5O4/c1-3-23(31-2)28(36)33-27(20-10-5-4-6-11-20)30(38)35-18-21-12-9-16-34(21)19-25(35)29(37)32-24-15-17-39-26-14-8-7-13-22(24)26/h7-8,13-14,20-21,23-25,27,31H,3-6,9-12,15-19H2,1-2H3,(H,32,37)(H,33,36)/t21-,23+,24-,25+,27+/m1/s1 |
IUPAC InChI key | MPXBKLQSQUXEDB-DPURIWRLSA-N |
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wwPDB Information |
Atom count
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84 (39 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
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HETAIN
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Is modified
|
No
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Standard parent
|
Not Assigned
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Defined at
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2013-09-25
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Last modified at
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2013-12-06
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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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|
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2DX : Atoms of Molecule
Total Number of Atoms: 84
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 |
6.939 |
0.231 |
-3.678 |
2 |
C2 |
C |
C2 |
N |
N |
N |
0 |
5.941 |
-0.295 |
-2.645 |
3 |
C3 |
C |
C3 |
S |
N |
N |
0 |
5.761 |
0.743 |
-1.536 |
4 |
N5 |
N |
N5 |
N |
N |
N |
0 |
7.026 |
0.906 |
-0.807 |
5 |
C6 |
C |
C6 |
N |
N |
N |
0 |
7.115 |
2.239 |
-0.198 |
6 |
C7 |
C |
C7 |
N |
N |
N |
0 |
4.689 |
0.28 |
-0.583 |
7 |
O8 |
O |
O8 |
N |
N |
N |
0 |
4.99 |
-0.346 |
0.411 |
8 |
N9 |
N |
N9 |
N |
N |
N |
0 |
3.395 |
0.56 |
-0.837 |
9 |
C10 |
C |
C10 |
S |
N |
N |
0 |
2.353 |
0.11 |
0.089 |
10 |
C12 |
C |
C12 |
N |
N |
N |
0 |
2.2 |
1.129 |
1.22 |
11 |
C13 |
C |
C13 |
N |
N |
N |
0 |
1.087 |
0.676 |
2.167 |
12 |
C14 |
C |
C14 |
N |
N |
N |
0 |
0.935 |
1.695 |
3.298 |
13 |
C15 |
C |
C15 |
N |
N |
N |
0 |
2.251 |
1.801 |
4.071 |
14 |
C16 |
C |
C16 |
N |
N |
N |
0 |
3.364 |
2.253 |
3.124 |
15 |
C17 |
C |
C17 |
N |
N |
N |
0 |
3.516 |
1.234 |
1.993 |
16 |
C18 |
C |
C18 |
N |
N |
N |
0 |
1.046 |
-0.02 |
-0.65 |
17 |
O19 |
O |
O19 |
N |
N |
N |
0 |
0.795 |
0.726 |
-1.573 |
18 |
N20 |
N |
N20 |
N |
N |
N |
0 |
0.157 |
-0.965 |
-0.286 |
19 |
C21 |
C |
C21 |
N |
N |
N |
0 |
0.403 |
-1.796 |
0.91 |
20 |
C22 |
C |
C22 |
R |
N |
N |
0 |
0.205 |
-3.247 |
0.482 |
21 |
C24 |
C |
C24 |
N |
N |
N |
0 |
0.23 |
-4.237 |
1.652 |
22 |
C25 |
C |
C25 |
N |
N |
N |
0 |
-0.821 |
-5.308 |
1.268 |
23 |
C26 |
C |
C26 |
N |
N |
N |
0 |
-1.421 |
-4.817 |
-0.076 |
24 |
N27 |
N |
N27 |
N |
N |
N |
0 |
-1.179 |
-3.365 |
-0.051 |
25 |
C28 |
C |
C28 |
N |
N |
N |
0 |
-1.266 |
-2.678 |
-1.334 |
26 |
C29 |
C |
C29 |
S |
N |
N |
0 |
-1.066 |
-1.171 |
-1.072 |
27 |
C31 |
C |
C31 |
N |
N |
N |
0 |
-2.248 |
-0.629 |
-0.311 |
28 |
O32 |
O |
O32 |
N |
N |
N |
0 |
-2.087 |
-0.121 |
0.779 |
29 |
N33 |
N |
N33 |
N |
N |
N |
0 |
-3.485 |
-0.708 |
-0.84 |
30 |
C34 |
C |
C34 |
R |
N |
N |
0 |
-4.634 |
-0.181 |
-0.1 |
31 |
C35 |
C |
C35 |
N |
N |
N |
0 |
-5.905 |
-0.906 |
-0.549 |
32 |
C36 |
C |
C36 |
N |
N |
N |
0 |
-7.116 |
-0.147 |
0.01 |
33 |
O37 |
O |
O37 |
N |
N |
N |
0 |
-7.152 |
1.148 |
-0.589 |
34 |
C38 |
C |
C38 |
N |
Y |
N |
0 |
-6.006 |
1.878 |
-0.594 |
35 |
C39 |
C |
C39 |
N |
Y |
N |
0 |
-6.09 |
3.245 |
-0.833 |
36 |
C40 |
C |
C40 |
N |
Y |
N |
0 |
-4.948 |
4.019 |
-0.85 |
37 |
C41 |
C |
C41 |
N |
Y |
N |
0 |
-3.715 |
3.435 |
-0.629 |
38 |
H1 |
H |
H1 |
N |
N |
N |
0 |
7.068 |
-0.509 |
-4.469 |
39 |
C42 |
C |
C42 |
N |
Y |
N |
0 |
-3.627 |
2.077 |
-0.389 |
40 |
C43 |
C |
C43 |
N |
Y |
N |
0 |
-4.77 |
1.296 |
-0.369 |
41 |
H2 |
H |
H2 |
N |
N |
N |
0 |
6.562 |
1.159 |
-4.108 |
42 |
H3 |
H |
H3 |
N |
N |
N |
0 |
7.898 |
0.417 |
-3.196 |
43 |
H4 |
H |
H4 |
N |
N |
N |
0 |
4.982 |
-0.482 |
-3.128 |
44 |
H5 |
H |
H5 |
N |
N |
N |
0 |
6.318 |
-1.224 |
-2.216 |
45 |
H6 |
H |
H6 |
N |
N |
N |
0 |
5.469 |
1.697 |
-1.975 |
46 |
H7 |
H |
H7 |
N |
N |
N |
0 |
7.816 |
0.73 |
-1.41 |
47 |
H9 |
H |
H9 |
N |
N |
N |
0 |
6.979 |
3.0 |
-0.966 |
48 |
H10 |
H |
H10 |
N |
N |
N |
0 |
6.338 |
2.345 |
0.559 |
49 |
H11 |
H |
H11 |
N |
N |
N |
0 |
8.094 |
2.362 |
0.266 |
50 |
H12 |
H |
H12 |
N |
N |
N |
0 |
3.154 |
1.06 |
-1.632 |
51 |
H13 |
H |
H13 |
N |
N |
N |
0 |
2.632 |
-0.858 |
0.507 |
52 |
H14 |
H |
H14 |
N |
N |
N |
0 |
1.946 |
2.102 |
0.8 |
53 |
H15 |
H |
H15 |
N |
N |
N |
0 |
0.15 |
0.601 |
1.617 |
54 |
H16 |
H |
H16 |
N |
N |
N |
0 |
1.341 |
-0.297 |
2.587 |
55 |
H17 |
H |
H17 |
N |
N |
N |
0 |
0.681 |
2.669 |
2.878 |
56 |
H18 |
H |
H18 |
N |
N |
N |
0 |
0.142 |
1.373 |
3.973 |
57 |
H19 |
H |
H19 |
N |
N |
N |
0 |
2.142 |
2.527 |
4.877 |
58 |
H20 |
H |
H20 |
N |
N |
N |
0 |
2.505 |
0.827 |
4.491 |
59 |
H21 |
H |
H21 |
N |
N |
N |
0 |
3.11 |
3.227 |
2.704 |
60 |
H22 |
H |
H22 |
N |
N |
N |
0 |
4.301 |
2.329 |
3.674 |
61 |
H23 |
H |
H23 |
N |
N |
N |
0 |
3.77 |
0.261 |
2.413 |
62 |
H24 |
H |
H24 |
N |
N |
N |
0 |
4.309 |
1.557 |
1.318 |
63 |
H25 |
H |
H25 |
N |
N |
N |
0 |
1.423 |
-1.647 |
1.264 |
64 |
H26 |
H |
H26 |
N |
N |
N |
0 |
-0.307 |
-1.537 |
1.696 |
65 |
H27 |
H |
H27 |
N |
N |
N |
0 |
0.933 |
-3.521 |
-0.281 |
66 |
H28 |
H |
H28 |
N |
N |
N |
0 |
1.218 |
-4.689 |
1.748 |
67 |
H29 |
H |
H29 |
N |
N |
N |
0 |
-0.053 |
-3.74 |
2.579 |
68 |
H30 |
H |
H30 |
N |
N |
N |
0 |
-0.343 |
-6.279 |
1.137 |
69 |
H31 |
H |
H31 |
N |
N |
N |
0 |
-1.598 |
-5.368 |
2.031 |
70 |
H32 |
H |
H32 |
N |
N |
N |
0 |
-0.904 |
-5.278 |
-0.918 |
71 |
H33 |
H |
H33 |
N |
N |
N |
0 |
-2.489 |
-5.027 |
-0.118 |
72 |
H35 |
H |
H35 |
N |
N |
N |
0 |
-0.489 |
-3.046 |
-2.004 |
73 |
H36 |
H |
H36 |
N |
N |
N |
0 |
-2.248 |
-2.847 |
-1.777 |
74 |
H37 |
H |
H37 |
N |
N |
N |
0 |
-0.978 |
-0.646 |
-2.023 |
75 |
H38 |
H |
H38 |
N |
N |
N |
0 |
-3.614 |
-1.114 |
-1.712 |
76 |
H39 |
H |
H39 |
N |
N |
N |
0 |
-4.483 |
-0.343 |
0.967 |
77 |
H40 |
H |
H40 |
N |
N |
N |
0 |
-5.954 |
-0.922 |
-1.638 |
78 |
H41 |
H |
H41 |
N |
N |
N |
0 |
-5.902 |
-1.926 |
-0.166 |
79 |
H42 |
H |
H42 |
N |
N |
N |
0 |
-8.031 |
-0.688 |
-0.229 |
80 |
H43 |
H |
H43 |
N |
N |
N |
0 |
-7.019 |
-0.049 |
1.092 |
81 |
H44 |
H |
H44 |
N |
N |
N |
0 |
-7.053 |
3.703 |
-1.006 |
82 |
H45 |
H |
H45 |
N |
N |
N |
0 |
-5.017 |
5.081 |
-1.036 |
83 |
H46 |
H |
H46 |
N |
N |
N |
0 |
-2.82 |
4.04 |
-0.643 |
84 |
H47 |
H |
H47 |
N |
N |
N |
0 |
-2.662 |
1.623 |
-0.217 |
2DX : Chemical Bonds
Total Number of Bonds: 88
2DX : Used in PDB Entries
Total Number of PDB Entries: 1
Ligand Code |
PDB Entry ID |
Type |
Total |
Distinct |
2DX |
4mti |
Bound ligand
|
2 |
1 |
|