Chemical Components in the PDB

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8HH : Summary

Code

8HH

One-letter code

X

Molecule name

~{N}-ethyl-5-pyridin-3-yl-pyrazolo[1,5-a]pyrimidin-7-amine

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.6 ~{N}-ethyl-5-pyridin-3-yl-pyrazolo[1,5-a]pyrimidin-7-amine

Formula

C13 H13 N5

Formal charge

0

Molecular weight

239.276 Da

SMILES

TypeProgramVersionDescriptor
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
8HH

wwPDB Information

Atom count

31 (18 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2017-02-07

Last modified at

2017-05-12

Status

Released

Obsoleted

Not Assigned



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 Open in New Window Bound ligand 4 1