 |
083 : Summary
Code 
|
083
|
One-letter code 
|
X
|
Molecule name 
|
4,6-dimethyl-N'-(3-pyridin-2-ylisoquinolin-1-yl)pyrimidine-2-carboximidamide
|
Systematic names 
|
|
Formula 
|
C21 H18 N6
|
Formal charge 
|
0
|
Molecular weight 
|
354.408 Da
|
SMILES 
|
Type | Program | Version | Descriptor |
SMILES
|
ACDLabs |
12.01 |
n1c(cc(nc1C(=N/c4nc(c2ncccc2)cc3c4cccc3)/N)C)C |
SMILES
|
CACTVS |
3.385 |
Cc1cc(C)nc(n1)C(N)=Nc2nc(cc3ccccc23)c4ccccn4 |
SMILES
|
OpenEye OEToolkits |
1.9.2 |
Cc1cc(nc(n1)C(=Nc2c3ccccc3cc(n2)c4ccccn4)N)C |
Canonical SMILES
|
CACTVS |
3.385 |
Cc1cc(C)nc(n1)C(N)=Nc2nc(cc3ccccc23)c4ccccn4 |
Canonical SMILES
|
OpenEye OEToolkits |
1.9.2 |
Cc1cc(nc(n1)/C(=N/c2c3ccccc3cc(n2)c4ccccn4)/N)C |
|
IUPAC InChI  | InChI=1S/C21H18N6/c1-13-11-14(2)25-21(24-13)19(22)27-20-16-8-4-3-7-15(16)12-18(26-20)17-9-5-6-10-23-17/h3-12H,1-2H3,(H2,22,26,27) |
IUPAC InChI key  | YKSJLEVXPOMXPZ-UHFFFAOYSA-N |
|
wwPDB Information |
Atom count 
|
45 (27 without Hydrogen)
|
Polymer type 
|
Bound ligand
|
Type description 
|
non-polymer
|
Type code 
|
HETAIN
|
Is modified 
|
No
|
Standard parent 
|
Not Assigned
|
Defined at 
|
2013-03-21
|
Last modified at 
|
2014-09-05
|
Status 
|
Released
|
Obsoleted 
|
Not Assigned
|
|
|
083 : Atoms of Molecule
Total Number of Atoms: 45
Record |
Atom Name |
Symbol |
PDB Name |
Stereochemistry |
Is Aromatic |
Is Leaving Atom |
Charge |
X-Coordinate |
Y-Coordinate |
Z-Coordinate |
1 |
N2 |
N |
N2 |
N |
N |
N |
0 |
-1.053 |
0.419 |
1.635 |
2 |
C7 |
C |
C7 |
N |
N |
N |
0 |
-1.594 |
0.237 |
0.386 |
3 |
C6 |
C |
C6 |
N |
Y |
N |
0 |
-3.032 |
0.508 |
0.155 |
4 |
N1 |
N |
N1 |
N |
Y |
N |
0 |
-3.782 |
0.927 |
1.165 |
5 |
C4 |
C |
C4 |
N |
Y |
N |
0 |
-5.067 |
1.178 |
0.993 |
6 |
C5 |
C |
C5 |
N |
N |
N |
0 |
-5.913 |
1.653 |
2.147 |
7 |
C3 |
C |
C3 |
N |
Y |
N |
0 |
-5.63 |
0.999 |
-0.263 |
8 |
N6 |
N |
N6 |
N |
Y |
N |
0 |
-3.536 |
0.333 |
-1.059 |
9 |
C2 |
C |
C2 |
N |
Y |
N |
0 |
-4.816 |
0.561 |
-1.298 |
10 |
C1 |
C |
C1 |
N |
N |
N |
0 |
-5.382 |
0.352 |
-2.679 |
11 |
N3 |
N |
N3 |
N |
N |
N |
0 |
-0.836 |
-0.178 |
-0.603 |
12 |
C8 |
C |
C8 |
N |
Y |
N |
0 |
0.456 |
-0.531 |
-0.369 |
13 |
C21 |
C |
C21 |
N |
Y |
N |
0 |
0.81 |
-1.93 |
-0.134 |
14 |
C20 |
C |
C20 |
N |
Y |
N |
0 |
-0.147 |
-2.949 |
-0.141 |
15 |
C19 |
C |
C19 |
N |
Y |
N |
0 |
0.242 |
-4.238 |
0.084 |
16 |
C18 |
C |
C18 |
N |
Y |
N |
0 |
1.577 |
-4.554 |
0.319 |
17 |
C17 |
C |
C17 |
N |
Y |
N |
0 |
2.536 |
-3.585 |
0.333 |
18 |
C16 |
C |
C16 |
N |
Y |
N |
0 |
2.17 |
-2.25 |
0.105 |
19 |
C15 |
C |
C15 |
N |
Y |
N |
0 |
3.112 |
-1.205 |
0.105 |
20 |
C9 |
C |
C9 |
N |
Y |
N |
0 |
2.686 |
0.089 |
-0.125 |
21 |
N4 |
N |
N4 |
N |
Y |
N |
0 |
1.409 |
0.389 |
-0.355 |
22 |
C10 |
C |
C10 |
N |
Y |
N |
0 |
3.688 |
1.182 |
-0.122 |
23 |
N5 |
N |
N5 |
N |
Y |
N |
0 |
4.966 |
0.903 |
0.101 |
24 |
C14 |
C |
C14 |
N |
Y |
N |
0 |
5.887 |
1.845 |
0.112 |
25 |
C13 |
C |
C13 |
N |
Y |
N |
0 |
5.552 |
3.168 |
-0.111 |
26 |
C12 |
C |
C12 |
N |
Y |
N |
0 |
4.227 |
3.504 |
-0.348 |
27 |
C11 |
C |
C11 |
N |
Y |
N |
0 |
3.281 |
2.494 |
-0.359 |
28 |
H21N |
H |
H21N |
N |
N |
N |
0 |
-1.592 |
0.797 |
2.347 |
29 |
H22N |
H |
H22N |
N |
N |
N |
0 |
-0.132 |
0.166 |
1.806 |
30 |
H51C |
H |
H51C |
N |
N |
N |
0 |
-5.894 |
2.743 |
2.186 |
31 |
H52C |
H |
H52C |
N |
N |
N |
0 |
-6.939 |
1.312 |
2.01 |
32 |
H53C |
H |
H53C |
N |
N |
N |
0 |
-5.516 |
1.249 |
3.078 |
33 |
H3 |
H |
H3 |
N |
N |
N |
0 |
-6.678 |
1.197 |
-0.432 |
34 |
H11C |
H |
H11C |
N |
N |
N |
0 |
-5.297 |
1.277 |
-3.25 |
35 |
H12C |
H |
H12C |
N |
N |
N |
0 |
-4.828 |
-0.439 |
-3.183 |
36 |
H13C |
H |
H13C |
N |
N |
N |
0 |
-6.432 |
0.069 |
-2.602 |
37 |
H20 |
H |
H20 |
N |
N |
N |
0 |
-1.186 |
-2.718 |
-0.322 |
38 |
H19 |
H |
H19 |
N |
N |
N |
0 |
-0.498 |
-5.025 |
0.079 |
39 |
H18 |
H |
H18 |
N |
N |
N |
0 |
1.858 |
-5.582 |
0.494 |
40 |
H17 |
H |
H17 |
N |
N |
N |
0 |
3.569 |
-3.843 |
0.516 |
41 |
H15 |
H |
H15 |
N |
N |
N |
0 |
4.156 |
-1.412 |
0.285 |
42 |
H11 |
H |
H11 |
N |
N |
N |
0 |
2.241 |
2.719 |
-0.544 |
43 |
H14 |
H |
H14 |
N |
N |
N |
0 |
6.918 |
1.58 |
0.297 |
44 |
H13 |
H |
H13 |
N |
N |
N |
0 |
6.315 |
3.933 |
-0.099 |
45 |
H12 |
H |
H12 |
N |
N |
N |
0 |
3.941 |
4.531 |
-0.523 |
083 : Chemical Bonds
Total Number of Bonds: 48
083 : Used in PDB Entries
Total Number of PDB Entries: 1
Ligand Code |
PDB Entry ID |
Type |
Total |
Distinct |
083 |
4bfq  |
Bound ligand
|
14 |
1 |
|