Chemical Components in the PDB

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KR8 : Summary

Code

KR8

One-letter code

X

Molecule name

~{N}-methyl-~{N}-phenyl-4-pyrazolo[1,5-b]pyridazin-3-yl-pyrimidin-2-amine

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 ~{N}-methyl-~{N}-phenyl-4-pyrazolo[1,5-b]pyridazin-3-yl-pyrimidin-2-amine

Formula

C17 H14 N6

Formal charge

0

Molecular weight

302.333 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 CN(c1ccccc1)c2nccc(n2)c3cnn4ncccc34
SMILES OpenEye OEToolkits 2.0.7 CN(c1ccccc1)c2nccc(n2)c3cnn4c3cccn4
Canonical SMILES CACTVS 3.385 CN(c1ccccc1)c2nccc(n2)c3cnn4ncccc34
Canonical SMILES OpenEye OEToolkits 2.0.7 CN(c1ccccc1)c2nccc(n2)c3cnn4c3cccn4

IUPAC InChI

InChI=1S/C17H14N6/c1-22(13-6-3-2-4-7-13)17-18-11-9-15(21-17)14-12-20-23-16(14)8-5-10-19-23/h2-12H,1H3

IUPAC InChI key

XYEFJKRTJUALOK-UHFFFAOYSA-N
KR8

wwPDB Information

Atom count

37 (23 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2019-06-18

Last modified at

2019-06-21

Status

Released

Obsoleted

Not Assigned



KR8 : Atoms of Molecule

Total Number of Atoms: 37
Record Atom Name Symbol PDB Name Stereochemistry Is Aromatic Is Leaving Atom Charge X-Coordinate Y-Coordinate Z-Coordinate
1 C10 C C1 N Y N 0 2.396 1.041 0.071
2 C12 C C2 N Y N 0 3.077 -0.185 0.007
3 C13 C C3 N Y N 0 2.654 -1.517 -0.087
4 C15 C C4 N Y N 0 4.951 -2.188 -0.082
5 N N N1 N N N 0 -2.026 -0.749 -0.144
6 C C C5 N Y N 0 -6.158 -0.297 0.124
7 C1 C C6 N Y N 0 -5.469 -0.955 1.127
8 C11 C C7 N Y N 0 3.366 2.045 0.151
9 C14 C C8 N Y N 0 3.591 -2.509 -0.131
10 C16 C C9 N N N 0 -1.445 -2.081 -0.331
11 C2 C C10 N Y N 0 -4.099 -1.107 1.041
12 C3 C C11 N Y N 0 -3.413 -0.598 -0.054
13 C4 C C12 N Y N 0 -4.107 0.063 -1.059
14 C5 C C13 N Y N 0 -5.477 0.212 -0.967
15 C6 C C14 N Y N 0 -1.201 0.36 -0.055
16 C7 C C15 N Y N 0 -0.992 2.652 0.095
17 C8 C C16 N Y N 0 0.383 2.522 0.117
18 C9 C C17 N Y N 0 0.932 1.235 0.052
19 N1 N N2 N Y N 0 -1.745 1.566 0.01
20 N2 N N3 N Y N 0 4.555 1.489 0.142
21 N3 N N4 N Y N 0 4.417 0.1 0.053
22 N4 N N5 N Y N 0 5.348 -0.945 0.006
23 N5 N N6 N Y N 0 0.111 0.187 -0.033
24 H1 H H1 N N N 0 1.602 -1.756 -0.125
25 H2 H H2 N N N 0 5.685 -2.98 -0.117
26 H3 H H3 N N N 0 -7.229 -0.183 0.192
27 H4 H H4 N N N 0 -6.003 -1.35 1.978
28 H5 H H5 N N N 0 3.169 3.106 0.209
29 H6 H H6 N N N 0 3.282 -3.541 -0.204
30 H7 H H7 N N N 0 -1.248 -2.532 0.642
31 H8 H H8 N N N 0 -2.144 -2.707 -0.887
32 H9 H H9 N N N 0 -0.512 -1.996 -0.887
33 H10 H H10 N N N 0 -3.562 -1.621 1.825
34 H11 H H11 N N N 0 -3.577 0.46 -1.912
35 H12 H H12 N N N 0 -6.018 0.725 -1.748
36 H13 H H13 N N N 0 -1.448 3.63 0.148
37 H14 H H14 N N N 0 1.02 3.391 0.186



KR8 : Chemical Bonds

Total Number of Bonds: 40
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 C C1 C C doub 1.38 N Y
2 C C5 C C sing 1.38 N Y
3 C1 C2 C C sing 1.38 N Y
4 C5 C4 C C doub 1.38 N Y
5 C14 C15 C C sing 1.4 N Y
6 C14 C13 C C doub 1.37 N Y
7 C15 N4 C N doub 1.31 N Y
8 C2 C3 C C doub 1.39 N Y
9 C13 C12 C C sing 1.4 N Y
10 C4 C3 C C sing 1.39 N Y
11 N4 N3 N N sing 1.4 N Y
12 C3 N C N sing 1.4 N N
13 C12 N3 C N sing 1.37 N Y
14 C12 C10 C C doub 1.4 N Y
15 N3 N2 N N sing 1.4 N Y
16 N C16 N C sing 1.47 N N
17 N C6 N C sing 1.39 N N
18 N5 C6 N C doub 1.32 N Y
19 N5 C9 N C sing 1.33 N Y
20 C10 C9 C C sing 1.48 N N
21 C10 C11 C C sing 1.4 N Y
22 N2 C11 N C doub 1.31 N Y
23 C6 N1 C N sing 1.32 N Y
24 C9 C8 C C doub 1.4 N Y
25 N1 C7 N C doub 1.32 N Y
26 C8 C7 C C sing 1.38 N Y
27 C13 H1 C H sing 1.08 N N
28 C15 H2 C H sing 1.08 N N
29 C H3 C H sing 1.08 N N
30 C1 H4 C H sing 1.08 N N
31 C11 H5 C H sing 1.08 N N
32 C14 H6 C H sing 1.08 N N
33 C16 H7 C H sing 1.09 N N
34 C16 H8 C H sing 1.09 N N
35 C16 H9 C H sing 1.09 N N
36 C2 H10 C H sing 1.08 N N
37 C4 H11 C H sing 1.08 N N
38 C5 H12 C H sing 1.08 N N
39 C7 H13 C H sing 1.08 N N
40 C8 H14 C H sing 1.08 N N



KR8 : Used in PDB Entries

Total Number of PDB Entries: 1
Ligand Code PDB Entry ID Type Total Distinct
KR8 6s1i Open in New Window Bound ligand 4 1