![spacer](http://www.ebi.ac.uk/inc/images/spacer.gif) |
E6Z : Summary
Code ![](/pdbe/static/images/help.png)
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E6Z
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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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3-{5-[(4aR,8aS)-3-cycloheptyl-4-oxo-3,4,4a,5,8,8a-hexahydrophthalazin-1-yl]-2-methoxyphenyl}prop-2-ynamide
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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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C25 H29 N3 O3
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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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419.516 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 |
COc1ccc(cc1C#CC(N)=O)C2=NN(C3CCCCCC3)C(=O)[CH]4CC=CC[CH]24 |
SMILES
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OpenEye OEToolkits |
2.0.6 |
COc1ccc(cc1C#CC(=O)N)C2=NN(C(=O)C3C2CC=CC3)C4CCCCCC4 |
Canonical SMILES
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CACTVS |
3.385 |
COc1ccc(cc1C#CC(N)=O)C2=NN(C3CCCCCC3)C(=O)[C@@H]4CC=CC[C@H]24 |
Canonical SMILES
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OpenEye OEToolkits |
2.0.6 |
COc1ccc(cc1C#CC(=O)N)C2=NN(C(=O)[C@H]3[C@@H]2CC=CC3)C4CCCCCC4 |
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IUPAC InChI ![](/pdbe/static/images/help.png) | InChI=1S/C25H29N3O3/c1-31-22-14-12-18(16-17(22)13-15-23(26)29)24-20-10-6-7-11-21(20)25(30)28(27-24)19-8-4-2-3-5-9-19/h6-7,12,14,16,19-21H,2-5,8-11H2,1H3,(H2,26,29)/t20-,21+/m0/s1 |
IUPAC InChI key ![](/pdbe/static/images/help.png) | YALZXZYFCQHHIY-LEWJYISDSA-N |
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wwPDB Information |
Atom count ![](/pdbe/static/images/help.png)
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60 (31 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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2018-02-22
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Last modified at ![](/pdbe/static/images/help.png)
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2019-03-15
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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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E6Z : Atoms of Molecule
Total Number of Atoms: 60
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 |
5.298 |
3.482 |
-0.411 |
2 |
C10 |
C |
C2 |
N |
N |
N |
0 |
5.671 |
-2.505 |
0.234 |
3 |
C11 |
C |
C3 |
N |
N |
N |
0 |
-0.635 |
1.188 |
0.17 |
4 |
C12 |
C |
C4 |
N |
N |
N |
0 |
-3.008 |
-1.575 |
0.078 |
5 |
C13 |
C |
C5 |
N |
N |
N |
0 |
-2.42 |
-2.632 |
1.035 |
6 |
C14 |
C |
C6 |
N |
N |
N |
0 |
-3.317 |
-3.84 |
1.023 |
7 |
C15 |
C |
C7 |
N |
N |
N |
0 |
-2.852 |
-4.909 |
0.016 |
8 |
C16 |
C |
C8 |
N |
N |
N |
0 |
-2.386 |
-4.306 |
-1.324 |
9 |
C17 |
C |
C9 |
N |
N |
N |
0 |
-3.282 |
-3.194 |
-1.797 |
10 |
C18 |
C |
C10 |
N |
N |
N |
0 |
-2.693 |
-1.852 |
-1.316 |
11 |
C19 |
C |
C11 |
N |
N |
N |
0 |
-3.3 |
0.721 |
0.86 |
12 |
C2 |
C |
C12 |
N |
Y |
N |
0 |
3.552 |
1.894 |
-0.138 |
13 |
C20 |
C |
C13 |
R |
N |
N |
0 |
-2.713 |
2.075 |
1.124 |
14 |
C21 |
C |
C14 |
N |
N |
N |
0 |
-3.766 |
3.169 |
1.092 |
15 |
C22 |
C |
C15 |
N |
N |
N |
0 |
-4.173 |
3.493 |
-0.314 |
16 |
C23 |
C |
C16 |
N |
N |
N |
0 |
-3.503 |
3.126 |
-1.358 |
17 |
C24 |
C |
C17 |
N |
N |
N |
0 |
-2.231 |
2.327 |
-1.309 |
18 |
C25 |
C |
C18 |
S |
N |
N |
0 |
-1.61 |
2.349 |
0.093 |
19 |
C3 |
C |
C19 |
N |
Y |
N |
0 |
2.658 |
2.953 |
-0.208 |
20 |
C4 |
C |
C20 |
N |
Y |
N |
0 |
1.303 |
2.725 |
-0.109 |
21 |
C5 |
C |
C21 |
N |
Y |
N |
0 |
0.816 |
1.424 |
0.064 |
22 |
C6 |
C |
C22 |
N |
Y |
N |
0 |
1.704 |
0.353 |
0.136 |
23 |
C7 |
C |
C23 |
N |
Y |
N |
0 |
3.076 |
0.583 |
0.029 |
24 |
C8 |
C |
C24 |
N |
N |
N |
0 |
3.997 |
-0.512 |
0.102 |
25 |
C9 |
C |
C25 |
N |
N |
N |
0 |
4.751 |
-1.41 |
0.162 |
26 |
N1 |
N |
N1 |
N |
N |
N |
0 |
5.212 |
-3.76 |
0.406 |
27 |
N2 |
N |
N2 |
N |
N |
N |
0 |
-1.094 |
-0.014 |
0.336 |
28 |
N3 |
N |
N3 |
N |
N |
N |
0 |
-2.47 |
-0.26 |
0.434 |
29 |
O1 |
O |
O1 |
N |
N |
N |
0 |
4.885 |
2.125 |
-0.236 |
30 |
O2 |
O |
O2 |
N |
N |
N |
0 |
6.867 |
-2.301 |
0.141 |
31 |
O3 |
O |
O3 |
N |
N |
N |
0 |
-4.484 |
0.512 |
1.017 |
32 |
H1 |
H |
H1 |
N |
N |
N |
0 |
4.864 |
3.878 |
-1.329 |
33 |
H2 |
H |
H2 |
N |
N |
N |
0 |
4.96 |
4.077 |
0.437 |
34 |
H3 |
H |
H3 |
N |
N |
N |
0 |
6.385 |
3.526 |
-0.475 |
35 |
H4 |
H |
H4 |
N |
N |
N |
0 |
-4.091 |
-1.557 |
0.198 |
36 |
H5 |
H |
H5 |
N |
N |
N |
0 |
-1.421 |
-2.914 |
0.7 |
37 |
H6 |
H |
H6 |
N |
N |
N |
0 |
-2.365 |
-2.223 |
2.044 |
38 |
H7 |
H |
H7 |
N |
N |
N |
0 |
-3.332 |
-4.278 |
2.021 |
39 |
H8 |
H |
H8 |
N |
N |
N |
0 |
-4.327 |
-3.526 |
0.761 |
40 |
H9 |
H |
H9 |
N |
N |
N |
0 |
-2.027 |
-5.47 |
0.454 |
41 |
H10 |
H |
H10 |
N |
N |
N |
0 |
-3.677 |
-5.595 |
-0.176 |
42 |
H11 |
H |
H11 |
N |
N |
N |
0 |
-1.375 |
-3.918 |
-1.202 |
43 |
H12 |
H |
H12 |
N |
N |
N |
0 |
-2.372 |
-5.093 |
-2.078 |
44 |
H13 |
H |
H13 |
N |
N |
N |
0 |
-3.332 |
-3.202 |
-2.885 |
45 |
H14 |
H |
H14 |
N |
N |
N |
0 |
-4.28 |
-3.326 |
-1.38 |
46 |
H15 |
H |
H15 |
N |
N |
N |
0 |
-3.093 |
-1.049 |
-1.934 |
47 |
H16 |
H |
H16 |
N |
N |
N |
0 |
-1.609 |
-1.88 |
-1.434 |
48 |
H17 |
H |
H17 |
N |
N |
N |
0 |
-2.247 |
2.068 |
2.11 |
49 |
H18 |
H |
H18 |
N |
N |
N |
0 |
-4.641 |
2.838 |
1.65 |
50 |
H19 |
H |
H19 |
N |
N |
N |
0 |
-3.362 |
4.066 |
1.562 |
51 |
H20 |
H |
H20 |
N |
N |
N |
0 |
-5.077 |
4.064 |
-0.464 |
52 |
H21 |
H |
H21 |
N |
N |
N |
0 |
-3.875 |
3.425 |
-2.327 |
53 |
H22 |
H |
H22 |
N |
N |
N |
0 |
-2.451 |
1.29 |
-1.564 |
54 |
H23 |
H |
H23 |
N |
N |
N |
0 |
-1.526 |
2.732 |
-2.034 |
55 |
H24 |
H |
H24 |
N |
N |
N |
0 |
-1.109 |
3.295 |
0.298 |
56 |
H25 |
H |
H25 |
N |
N |
N |
0 |
3.026 |
3.959 |
-0.341 |
57 |
H26 |
H |
H26 |
N |
N |
N |
0 |
0.613 |
3.554 |
-0.165 |
58 |
H27 |
H |
H27 |
N |
N |
N |
0 |
1.331 |
-0.652 |
0.265 |
59 |
H28 |
H |
H28 |
N |
N |
N |
0 |
5.835 |
-4.502 |
0.455 |
60 |
H29 |
H |
H29 |
N |
N |
N |
0 |
4.259 |
-3.922 |
0.48 |
E6Z : Chemical Bonds
Total Number of Bonds: 63
E6Z : Used in PDB Entries
Total Number of PDB Entries: 2
Ligand Code |
PDB Entry ID |
Type |
Total |
Distinct |
E6Z |
6ftm ![Open in New Window](/pdbe-srv/pdbechem/images/newwin.png?_debugResources=y&n=1724108745844) |
Bound ligand
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2 |
1 |
E6Z |
6ftw ![Open in New Window](/pdbe-srv/pdbechem/images/newwin.png?_debugResources=y&n=1724108745844) |
Bound ligand
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4 |
1 |
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