|
8HH : Summary
Code
|
8HH
|
One-letter code
|
X
|
Molecule name
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~{N}-ethyl-5-pyridin-3-yl-pyrazolo[1,5-a]pyrimidin-7-amine
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Systematic names
|
|
Formula
|
C13 H13 N5
|
Formal charge
|
0
|
Molecular weight
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239.276 Da
|
SMILES
|
Type | Program | Version | Descriptor |
SMILES
|
CACTVS |
3.385 |
CCNc1cc(nc2ccnn12)c3cccnc3 |
SMILES
|
OpenEye OEToolkits |
2.0.6 |
CCNc1cc(nc2n1ncc2)c3cccnc3 |
Canonical SMILES
|
CACTVS |
3.385 |
CCNc1cc(nc2ccnn12)c3cccnc3 |
Canonical SMILES
|
OpenEye OEToolkits |
2.0.6 |
CCNc1cc(nc2n1ncc2)c3cccnc3 |
|
IUPAC InChI | InChI=1S/C13H13N5/c1-2-15-13-8-11(10-4-3-6-14-9-10)17-12-5-7-16-18(12)13/h3-9,15H,2H2,1H3 |
IUPAC InChI key | BFTHMXHAOYUDNL-UHFFFAOYSA-N |
|
wwPDB Information |
Atom count
|
31 (18 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
|
Is modified
|
No
|
Standard parent
|
Not Assigned
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Defined at
|
2017-02-07
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Last modified at
|
2017-05-12
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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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8HH : Atoms of Molecule
Total Number of Atoms: 31
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 |
-1.987 |
-2.923 |
-0.001 |
2 |
C2 |
C |
C2 |
N |
Y |
N |
0 |
-1.561 |
-0.497 |
-0.003 |
3 |
C3 |
C |
C3 |
N |
Y |
N |
0 |
-0.218 |
-0.746 |
0.0 |
4 |
C7 |
C |
C4 |
N |
Y |
N |
0 |
-1.817 |
3.013 |
0.003 |
5 |
C8 |
C |
C5 |
N |
Y |
N |
0 |
2.142 |
0.082 |
-0.003 |
6 |
C9 |
C |
C6 |
N |
Y |
N |
0 |
3.048 |
1.147 |
-0.009 |
7 |
C10 |
C |
C7 |
N |
Y |
N |
0 |
4.401 |
0.858 |
-0.006 |
8 |
C11 |
C |
C8 |
N |
Y |
N |
0 |
4.81 |
-0.464 |
0.003 |
9 |
C12 |
C |
C9 |
N |
Y |
N |
0 |
2.635 |
-1.222 |
0.006 |
10 |
C |
C |
C10 |
N |
N |
N |
0 |
-3.184 |
-3.876 |
-0.002 |
11 |
N |
N |
N1 |
N |
N |
N |
0 |
-2.465 |
-1.538 |
-0.004 |
12 |
N2 |
N |
N2 |
N |
Y |
N |
0 |
-1.998 |
0.803 |
0.0 |
13 |
N3 |
N |
N3 |
N |
Y |
N |
0 |
-3.278 |
1.369 |
0.002 |
14 |
C6 |
C |
C11 |
N |
Y |
N |
0 |
-3.163 |
2.677 |
0.004 |
15 |
C5 |
C |
C12 |
N |
Y |
N |
0 |
-1.088 |
1.829 |
0.0 |
16 |
N1 |
N |
N4 |
N |
Y |
N |
0 |
0.227 |
1.578 |
-0.002 |
17 |
C4 |
C |
C13 |
N |
Y |
N |
0 |
0.681 |
0.335 |
0.001 |
18 |
N4 |
N |
N5 |
N |
Y |
N |
0 |
3.932 |
-1.448 |
0.008 |
19 |
H1 |
H |
H1 |
N |
N |
N |
0 |
-1.385 |
-3.098 |
0.891 |
20 |
H2 |
H |
H2 |
N |
N |
N |
0 |
-1.381 |
-3.1 |
-0.889 |
21 |
H3 |
H |
H3 |
N |
N |
N |
0 |
0.149 |
-1.761 |
0.003 |
22 |
H4 |
H |
H4 |
N |
N |
N |
0 |
-1.408 |
4.012 |
0.004 |
23 |
H5 |
H |
H5 |
N |
N |
N |
0 |
2.7 |
2.17 |
-0.015 |
24 |
H6 |
H |
H6 |
N |
N |
N |
0 |
5.13 |
1.655 |
-0.01 |
25 |
H7 |
H |
H7 |
N |
N |
N |
0 |
5.866 |
-0.693 |
0.005 |
26 |
H8 |
H |
H8 |
N |
N |
N |
0 |
1.946 |
-2.054 |
0.011 |
27 |
H9 |
H |
H9 |
N |
N |
N |
0 |
-3.787 |
-3.701 |
-0.894 |
28 |
H10 |
H |
H10 |
N |
N |
N |
0 |
-2.829 |
-4.906 |
0.0 |
29 |
H11 |
H |
H11 |
N |
N |
N |
0 |
-3.791 |
-3.699 |
0.886 |
30 |
H12 |
H |
H12 |
N |
N |
N |
0 |
-3.417 |
-1.354 |
-0.006 |
31 |
H13 |
H |
H13 |
N |
N |
N |
0 |
-3.984 |
3.379 |
0.007 |
8HH : Chemical Bonds
Total Number of Bonds: 33
Record |
First Atom |
Second Atom |
First Element |
Second Element |
Bond Order Type |
Bond Length |
Bond Stereochemistry |
Is Aromatic |
1 |
C6 |
C7 |
C |
C |
sing |
1.39 |
N |
Y |
2 |
C6 |
N3 |
C |
N |
doub |
1.31 |
N |
Y |
3 |
C7 |
C5 |
C |
C |
doub |
1.39 |
N |
Y |
4 |
N3 |
N2 |
N |
N |
sing |
1.4 |
N |
Y |
5 |
C5 |
N2 |
C |
N |
sing |
1.37 |
N |
Y |
6 |
C5 |
N1 |
C |
N |
sing |
1.34 |
N |
Y |
7 |
N2 |
C2 |
N |
C |
sing |
1.37 |
N |
Y |
8 |
N1 |
C4 |
N |
C |
doub |
1.32 |
N |
Y |
9 |
C2 |
N |
C |
N |
sing |
1.38 |
N |
N |
10 |
C2 |
C3 |
C |
C |
doub |
1.37 |
N |
Y |
11 |
C4 |
C3 |
C |
C |
sing |
1.41 |
N |
Y |
12 |
C4 |
C8 |
C |
C |
sing |
1.48 |
N |
N |
13 |
N |
C1 |
N |
C |
sing |
1.47 |
N |
N |
14 |
C12 |
C8 |
C |
C |
doub |
1.39 |
N |
Y |
15 |
C12 |
N4 |
C |
N |
sing |
1.32 |
N |
Y |
16 |
C8 |
C9 |
C |
C |
sing |
1.4 |
N |
Y |
17 |
C |
C1 |
C |
C |
sing |
1.53 |
N |
N |
18 |
N4 |
C11 |
N |
C |
doub |
1.32 |
N |
Y |
19 |
C9 |
C10 |
C |
C |
doub |
1.38 |
N |
Y |
20 |
C11 |
C10 |
C |
C |
sing |
1.38 |
N |
Y |
21 |
C1 |
H1 |
C |
H |
sing |
1.09 |
N |
N |
22 |
C1 |
H2 |
C |
H |
sing |
1.09 |
N |
N |
23 |
C3 |
H3 |
C |
H |
sing |
1.08 |
N |
N |
24 |
C7 |
H4 |
C |
H |
sing |
1.08 |
N |
N |
25 |
C9 |
H5 |
C |
H |
sing |
1.08 |
N |
N |
26 |
C10 |
H6 |
C |
H |
sing |
1.08 |
N |
N |
27 |
C11 |
H7 |
C |
H |
sing |
1.08 |
N |
N |
28 |
C12 |
H8 |
C |
H |
sing |
1.08 |
N |
N |
29 |
C |
H9 |
C |
H |
sing |
1.09 |
N |
N |
30 |
C |
H10 |
C |
H |
sing |
1.09 |
N |
N |
31 |
C |
H11 |
C |
H |
sing |
1.09 |
N |
N |
32 |
N |
H12 |
N |
H |
sing |
0.97 |
N |
N |
33 |
C6 |
H13 |
C |
H |
sing |
1.08 |
N |
N |
8HH : Used in PDB Entries
Total Number of PDB Entries: 1
Ligand Code |
PDB Entry ID |
Type |
Total |
Distinct |
8HH |
5n1x |
Bound ligand
|
4 |
1 |
|