![spacer](http://www.ebi.ac.uk/inc/images/spacer.gif) |
5WE : Summary
Code ![](/pdbe/static/images/help.png)
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5WE
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One-letter code ![](/pdbe/static/images/help.png)
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X
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Molecule name ![](/pdbe/static/images/help.png)
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4-[8-azanyl-3-[(2~{S})-1-[4-(dimethylamino)butanoyl]pyrrolidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-~{N}-(1,3-thiazol-2-yl)benzamide
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Systematic names ![](/pdbe/static/images/help.png)
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Formula ![](/pdbe/static/images/help.png)
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C26 H30 N8 O2 S
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Formal charge ![](/pdbe/static/images/help.png)
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0
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Molecular weight ![](/pdbe/static/images/help.png)
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518.634 Da
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SMILES ![](/pdbe/static/images/help.png)
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Type | Program | Version | Descriptor |
SMILES
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CACTVS |
3.385 |
CN(C)CCCC(=O)N1CCC[CH]1c2nc(c3ccc(cc3)C(=O)Nc4sccn4)c5n2ccnc5N |
SMILES
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OpenEye OEToolkits |
2.0.4 |
CN(C)CCCC(=O)N1CCCC1c2nc(c3n2ccnc3N)c4ccc(cc4)C(=O)Nc5nccs5 |
Canonical SMILES
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CACTVS |
3.385 |
CN(C)CCCC(=O)N1CCC[C@H]1c2nc(c3ccc(cc3)C(=O)Nc4sccn4)c5n2ccnc5N |
Canonical SMILES
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OpenEye OEToolkits |
2.0.4 |
CN(C)CCCC(=O)N1CCC[C@H]1c2nc(c3n2ccnc3N)c4ccc(cc4)C(=O)Nc5nccs5 |
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IUPAC InChI ![](/pdbe/static/images/help.png) | InChI=1S/C26H30N8O2S/c1-32(2)13-4-6-20(35)33-14-3-5-19(33)24-30-21(22-23(27)28-11-15-34(22)24)17-7-9-18(10-8-17)25(36)31-26-29-12-16-37-26/h7-12,15-16,19H,3-6,13-14H2,1-2H3,(H2,27,28)(H,29,31,36)/t19-/m0/s1 |
IUPAC InChI key ![](/pdbe/static/images/help.png) | HUXVNVAKNWKLJM-IBGZPJMESA-N |
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wwPDB Information |
Atom count ![](/pdbe/static/images/help.png)
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67 (37 without Hydrogen)
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Polymer type ![](/pdbe/static/images/help.png)
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Bound ligand
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Type description ![](/pdbe/static/images/help.png)
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NON-POLYMER
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Type code ![](/pdbe/static/images/help.png)
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HETAIN
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Is modified ![](/pdbe/static/images/help.png)
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No
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Standard parent ![](/pdbe/static/images/help.png)
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Not Assigned
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Defined at ![](/pdbe/static/images/help.png)
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2015-12-15
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Last modified at ![](/pdbe/static/images/help.png)
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2016-01-29
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Status ![](/pdbe/static/images/help.png)
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Released
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Obsoleted ![](/pdbe/static/images/help.png)
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Not Assigned
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5WE : Atoms of Molecule
Total Number of Atoms: 67
Record |
Atom Name |
Symbol |
PDB Name |
Stereochemistry |
Is Aromatic |
Is Leaving Atom |
Charge |
X-Coordinate |
Y-Coordinate |
Z-Coordinate |
1 |
C2 |
C |
C1 |
N |
Y |
N |
0 |
-2.852 |
4.375 |
-2.113 |
2 |
C3 |
C |
C2 |
N |
Y |
N |
0 |
-3.361 |
3.619 |
-1.121 |
3 |
C4 |
C |
C3 |
N |
Y |
N |
0 |
-0.726 |
3.504 |
-1.821 |
4 |
C5 |
C |
C4 |
N |
Y |
N |
0 |
-1.208 |
2.69 |
-0.774 |
5 |
C12 |
C |
C5 |
N |
N |
N |
0 |
-4.807 |
1.233 |
3.535 |
6 |
C13 |
C |
C6 |
N |
N |
N |
0 |
-4.356 |
-0.097 |
2.883 |
7 |
N14 |
N |
N1 |
N |
N |
N |
0 |
-4.266 |
0.2 |
1.442 |
8 |
N15 |
N |
N2 |
N |
N |
N |
0 |
0.609 |
3.454 |
-2.186 |
9 |
C16 |
C |
C7 |
N |
Y |
N |
0 |
0.783 |
1.333 |
0.095 |
10 |
C17 |
C |
C8 |
N |
Y |
N |
0 |
1.797 |
2.294 |
0.03 |
11 |
C18 |
C |
C9 |
N |
Y |
N |
0 |
3.106 |
1.907 |
0.052 |
12 |
C19 |
C |
C10 |
N |
Y |
N |
0 |
3.433 |
0.549 |
0.139 |
13 |
C20 |
C |
C11 |
N |
Y |
N |
0 |
2.418 |
-0.411 |
0.204 |
14 |
C21 |
C |
C12 |
N |
Y |
N |
0 |
1.109 |
-0.023 |
0.182 |
15 |
C22 |
C |
C13 |
N |
N |
N |
0 |
4.847 |
0.131 |
0.162 |
16 |
O37 |
O |
O1 |
N |
N |
N |
0 |
-4.274 |
-0.344 |
-0.709 |
17 |
C30 |
C |
C14 |
N |
N |
N |
0 |
-4.363 |
-0.703 |
0.446 |
18 |
C31 |
C |
C15 |
N |
N |
N |
0 |
-4.58 |
-2.159 |
0.768 |
19 |
C32 |
C |
C16 |
N |
N |
N |
0 |
-4.653 |
-2.964 |
-0.531 |
20 |
C11 |
C |
C17 |
N |
N |
N |
0 |
-4.04 |
2.276 |
2.68 |
21 |
C10 |
C |
C18 |
S |
N |
N |
0 |
-4.055 |
1.645 |
1.271 |
22 |
C7 |
C |
C19 |
N |
Y |
N |
0 |
-2.737 |
1.892 |
0.584 |
23 |
N6 |
N |
N3 |
N |
Y |
N |
0 |
-2.543 |
2.757 |
-0.43 |
24 |
N8 |
N |
N4 |
N |
Y |
N |
0 |
-1.61 |
1.3 |
0.882 |
25 |
C9 |
C |
C20 |
N |
Y |
N |
0 |
-0.634 |
1.753 |
0.078 |
26 |
N1 |
N |
N5 |
N |
Y |
N |
0 |
-1.559 |
4.312 |
-2.45 |
27 |
O24 |
O |
O2 |
N |
N |
N |
0 |
5.729 |
0.966 |
0.105 |
28 |
N23 |
N |
N6 |
N |
N |
N |
0 |
5.162 |
-1.176 |
0.246 |
29 |
C25 |
C |
C21 |
N |
Y |
N |
0 |
6.493 |
-1.57 |
0.268 |
30 |
N29 |
N |
N7 |
N |
Y |
N |
0 |
6.904 |
-2.798 |
0.346 |
31 |
S26 |
S |
S1 |
N |
Y |
N |
0 |
7.83 |
-0.508 |
0.187 |
32 |
C28 |
C |
C22 |
N |
Y |
N |
0 |
8.209 |
-2.992 |
0.355 |
33 |
C27 |
C |
C23 |
N |
Y |
N |
0 |
8.936 |
-1.876 |
0.278 |
34 |
H1 |
H |
H1 |
N |
N |
N |
0 |
-3.506 |
5.045 |
-2.652 |
35 |
H2 |
H |
H2 |
N |
N |
N |
0 |
-4.409 |
3.69 |
-0.87 |
36 |
H3 |
H |
H3 |
N |
N |
N |
0 |
-5.884 |
1.369 |
3.442 |
37 |
H4 |
H |
H4 |
N |
N |
N |
0 |
-4.498 |
1.281 |
4.58 |
38 |
H5 |
H |
H5 |
N |
N |
N |
0 |
-3.382 |
-0.398 |
3.27 |
39 |
H6 |
H |
H6 |
N |
N |
N |
0 |
-5.094 |
-0.879 |
3.066 |
40 |
H7 |
H |
H7 |
N |
N |
N |
0 |
1.148 |
2.684 |
-1.949 |
41 |
H8 |
H |
H8 |
N |
N |
N |
0 |
1.005 |
4.19 |
-2.679 |
42 |
H9 |
H |
H9 |
N |
N |
N |
0 |
1.544 |
3.342 |
-0.038 |
43 |
H10 |
H |
H10 |
N |
N |
N |
0 |
3.889 |
2.649 |
0.001 |
44 |
H11 |
H |
H11 |
N |
N |
N |
0 |
2.67 |
-1.459 |
0.271 |
45 |
H12 |
H |
H12 |
N |
N |
N |
0 |
0.326 |
-0.765 |
0.233 |
46 |
H13 |
H |
H13 |
N |
N |
N |
0 |
-3.753 |
-2.525 |
1.376 |
47 |
H14 |
H |
H14 |
N |
N |
N |
0 |
-5.481 |
-2.598 |
-1.139 |
48 |
H15 |
H |
H15 |
N |
N |
N |
0 |
-3.719 |
-2.849 |
-1.082 |
49 |
H16 |
H |
H16 |
N |
N |
N |
0 |
-4.56 |
3.234 |
2.68 |
50 |
H17 |
H |
H17 |
N |
N |
N |
0 |
-3.018 |
2.394 |
3.041 |
51 |
H18 |
H |
H18 |
N |
N |
N |
0 |
-4.868 |
2.071 |
0.683 |
52 |
H19 |
H |
H19 |
N |
N |
N |
0 |
4.458 |
-1.843 |
0.292 |
53 |
H20 |
H |
H20 |
N |
N |
N |
0 |
8.653 |
-3.974 |
0.418 |
54 |
H21 |
H |
H21 |
N |
N |
N |
0 |
10.015 |
-1.821 |
0.269 |
55 |
C1 |
C |
C24 |
N |
N |
N |
0 |
-4.874 |
-4.442 |
-0.205 |
56 |
N2 |
N |
N8 |
N |
N |
N |
0 |
-4.944 |
-5.214 |
-1.452 |
57 |
C8 |
C |
C25 |
N |
N |
N |
0 |
-3.652 |
-5.2 |
-2.153 |
58 |
C14 |
C |
C26 |
N |
N |
N |
0 |
-5.388 |
-6.59 |
-1.196 |
59 |
H22 |
H |
H22 |
N |
N |
N |
0 |
-5.514 |
-2.274 |
1.319 |
60 |
H23 |
H |
H23 |
N |
N |
N |
0 |
-4.046 |
-4.807 |
0.403 |
61 |
H24 |
H |
H24 |
N |
N |
N |
0 |
-5.807 |
-4.557 |
0.346 |
62 |
H25 |
H |
H25 |
N |
N |
N |
0 |
-2.887 |
-5.639 |
-1.513 |
63 |
H26 |
H |
H26 |
N |
N |
N |
0 |
-3.732 |
-5.779 |
-3.073 |
64 |
H27 |
H |
H27 |
N |
N |
N |
0 |
-3.38 |
-4.172 |
-2.393 |
65 |
H28 |
H |
H28 |
N |
N |
N |
0 |
-6.378 |
-6.573 |
-0.74 |
66 |
H29 |
H |
H29 |
N |
N |
N |
0 |
-5.431 |
-7.14 |
-2.136 |
67 |
H30 |
H |
H30 |
N |
N |
N |
0 |
-4.686 |
-7.079 |
-0.521 |
5WE : Chemical Bonds
Total Number of Bonds: 71
5WE : Used in PDB Entries
Total Number of PDB Entries: 4
Ligand Code |
PDB Entry ID |
Type |
Total |
Distinct |
5WE |
5fbn ![Open in New Window](/pdbe-srv/pdbechem/images/newwin.png?_debugResources=y&n=1724166737431) |
Bound ligand
|
4 |
1 |
5WE |
5fbo ![Open in New Window](/pdbe-srv/pdbechem/images/newwin.png?_debugResources=y&n=1724166737431) |
Bound ligand
|
1 |
1 |
5WE |
6x3n ![Open in New Window](/pdbe-srv/pdbechem/images/newwin.png?_debugResources=y&n=1724166737431) |
Bound ligand
|
1 |
1 |
5WE |
6x3o ![Open in New Window](/pdbe-srv/pdbechem/images/newwin.png?_debugResources=y&n=1724166737431) |
Bound ligand
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2 |
1 |
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