Chemical Components in the PDB

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E6Z : Summary

Code

E6Z

One-letter code

X

Molecule name

3-{5-[(4aR,8aS)-3-cycloheptyl-4-oxo-3,4,4a,5,8,8a-hexahydrophthalazin-1-yl]-2-methoxyphenyl}prop-2-ynamide

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.6 3-[5-[(4~{a}~{R},8~{a}~{S})-3-cycloheptyl-4-oxidanylidene-4~{a},5,8,8~{a}-tetrahydrophthalazin-1-yl]-2-methoxy-phenyl]prop-2-ynamide

Formula

C25 H29 N3 O3

Formal charge

0

Molecular weight

419.516 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 COc1ccc(cc1C#CC(N)=O)C2=NN(C3CCCCCC3)C(=O)[CH]4CC=CC[CH]24
SMILES OpenEye OEToolkits 2.0.6 COc1ccc(cc1C#CC(=O)N)C2=NN(C(=O)C3C2CC=CC3)C4CCCCCC4
Canonical SMILES CACTVS 3.385 COc1ccc(cc1C#CC(N)=O)C2=NN(C3CCCCCC3)C(=O)[C@@H]4CC=CC[C@H]24
Canonical SMILES OpenEye OEToolkits 2.0.6 COc1ccc(cc1C#CC(=O)N)C2=NN(C(=O)[C@H]3[C@@H]2CC=CC3)C4CCCCCC4

IUPAC InChI

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

YALZXZYFCQHHIY-LEWJYISDSA-N
E6Z

wwPDB Information

Atom count

60 (31 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2018-02-22

Last modified at

2019-03-15

Status

Released

Obsoleted

Not Assigned



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
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 C15 C14 C C sing 1.54 N N
2 C15 C16 C C sing 1.54 N N
3 C14 C13 C C sing 1.5 N N
4 C16 C17 C C sing 1.5 N N
5 C13 C12 C C sing 1.54 N N
6 C17 C18 C C sing 1.54 N N
7 C12 C18 C C sing 1.46 N N
8 C12 N3 C N sing 1.46 N N
9 N1 C10 N C sing 1.35 N N
10 O3 C19 O C doub 1.21 N N
11 N3 C19 N C sing 1.35 N N
12 N3 N2 N N sing 1.4 N N
13 C19 C20 C C sing 1.5 N N
14 C10 O2 C O doub 1.22 N N
15 C10 C9 C C sing 1.43 N N
16 N2 C11 N C doub 1.3 N N
17 C9 C8 C C trip 1.17 N N
18 C20 C21 C C sing 1.52 N N
19 C20 C25 C C sing 1.53 N N
20 C8 C7 C C sing 1.43 N N
21 C11 C25 C C sing 1.52 N N
22 C11 C5 C C sing 1.47 N N
23 C6 C7 C C doub 1.4 N Y
24 C6 C5 C C sing 1.39 N Y
25 C21 C22 C C sing 1.5 N N
26 C7 C2 C C sing 1.4 N Y
27 C25 C24 C C sing 1.53 N N
28 C5 C4 C C doub 1.4 N Y
29 C22 C23 C C doub 1.29 N N
30 C24 C23 C C sing 1.5 N N
31 C2 O1 C O sing 1.36 N N
32 C2 C3 C C doub 1.39 N Y
33 C4 C3 C C sing 1.38 N Y
34 O1 C1 O C sing 1.43 N N
35 C1 H1 C H sing 1.09 N N
36 C1 H2 C H sing 1.09 N N
37 C1 H3 C H sing 1.09 N N
38 C12 H4 C H sing 1.09 N N
39 C13 H5 C H sing 1.09 N N
40 C13 H6 C H sing 1.09 N N
41 C14 H7 C H sing 1.09 N N
42 C14 H8 C H sing 1.09 N N
43 C15 H9 C H sing 1.09 N N
44 C15 H10 C H sing 1.09 N N
45 C16 H11 C H sing 1.09 N N
46 C16 H12 C H sing 1.09 N N
47 C17 H13 C H sing 1.09 N N
48 C17 H14 C H sing 1.09 N N
49 C18 H15 C H sing 1.09 N N
50 C18 H16 C H sing 1.09 N N
51 C20 H17 C H sing 1.09 N N
52 C21 H18 C H sing 1.09 N N
53 C21 H19 C H sing 1.09 N N
54 C22 H20 C H sing 1.08 N N
55 C23 H21 C H sing 1.08 N N
56 C24 H22 C H sing 1.09 N N
57 C24 H23 C H sing 1.09 N N
58 C25 H24 C H sing 1.09 N N
59 C3 H25 C H sing 1.08 N N
60 C4 H26 C H sing 1.08 N N
61 C6 H27 C H sing 1.08 N N
62 N1 H28 N H sing 0.97 N N
63 N1 H29 N H sing 0.97 N N



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 Bound ligand 2 1
E6Z 6ftw Open in New Window Bound ligand 4 1