Chemical Components in the PDB

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C9U : Summary

Code

C9U

One-letter code

X

Molecule name

4-(1-ethyl-3-pyridin-3-yl-pyrazol-4-yl)-~{N}-(4-piperazin-1-ylphenyl)pyrimidin-2-amine

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.6 4-(1-ethyl-3-pyridin-3-yl-pyrazol-4-yl)-~{N}-(4-piperazin-1-ylphenyl)pyrimidin-2-amine

Formula

C24 H26 N8

Formal charge

0

Molecular weight

426.517 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 CCn1cc(c2ccnc(Nc3ccc(cc3)N4CCNCC4)n2)c(n1)c5cccnc5
SMILES OpenEye OEToolkits 2.0.6 CCn1cc(c(n1)c2cccnc2)c3ccnc(n3)Nc4ccc(cc4)N5CCNCC5
Canonical SMILES CACTVS 3.385 CCn1cc(c2ccnc(Nc3ccc(cc3)N4CCNCC4)n2)c(n1)c5cccnc5
Canonical SMILES OpenEye OEToolkits 2.0.6 CCn1cc(c(n1)c2cccnc2)c3ccnc(n3)Nc4ccc(cc4)N5CCNCC5

IUPAC InChI

InChI=1S/C24H26N8/c1-2-32-17-21(23(30-32)18-4-3-10-26-16-18)22-9-11-27-24(29-22)28-19-5-7-20(8-6-19)31-14-12-25-13-15-31/h3-11,16-17,25H,2,12-15H2,1H3,(H,27,28,29)

IUPAC InChI key

FOCILHGCJYYBPA-UHFFFAOYSA-N
C9U

wwPDB Information

Atom count

58 (32 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2019-04-23

Last modified at

2020-04-10

Status

Released

Obsoleted

Not Assigned



C9U : Atoms of Molecule

Total Number of Atoms: 58
Record Atom Name Symbol PDB Name Stereochemistry Is Aromatic Is Leaving Atom Charge X-Coordinate Y-Coordinate Z-Coordinate
1 C01 C C1 N N N 0 8.159 -1.456 -1.258
2 C02 C C2 N N N 0 7.428 -1.893 0.012
3 N03 N N1 N Y N 0 6.104 -1.267 0.054
4 C04 C C3 N Y N 0 4.931 -1.914 0.188
5 C05 C C4 N Y N 0 3.935 -0.981 0.181
6 C06 C C5 N Y N 0 4.546 0.291 0.036
7 N07 N N2 N Y N 0 5.846 0.106 -0.034
8 C08 C C6 N Y N 0 3.845 1.596 -0.022
9 C09 C C7 N Y N 0 2.839 1.9 0.894
10 N10 N N3 N Y N 0 2.215 3.059 0.844
11 C11 C C8 N Y N 0 2.511 3.971 -0.062
12 C12 C C9 N Y N 0 3.497 3.745 -1.005
13 C13 C C10 N Y N 0 4.185 2.544 -0.991
14 C14 C C11 N Y N 0 2.484 -1.248 0.303
15 N15 N N4 N Y N 0 1.6 -0.263 0.151
16 C16 C C12 N Y N 0 0.302 -0.499 0.26
17 N17 N N5 N N N 0 -0.59 0.547 0.095
18 C18 C C13 N Y N 0 -1.969 0.297 0.087
19 C19 C C14 N Y N 0 -2.842 1.202 0.676
20 C20 C C15 N Y N 0 -4.201 0.956 0.667
21 C21 C C16 N Y N 0 -4.694 -0.197 0.07
22 C22 C C17 N Y N 0 -3.82 -1.101 -0.52
23 C23 C C18 N Y N 0 -2.462 -0.853 -0.516
24 N24 N N6 N N N 0 -6.07 -0.449 0.066
25 C25 C C19 N N N 0 -6.805 0.631 0.739
26 C26 C C20 N N N 0 -8.294 0.28 0.784
27 N27 N N7 N N N 0 -8.79 0.083 -0.586
28 C28 C C21 N N N 0 -8.055 -0.997 -1.259
29 C29 C C22 N N N 0 -6.566 -0.646 -1.304
30 N30 N N8 N Y N 0 -0.165 -1.712 0.521
31 C31 C C23 N Y N 0 0.655 -2.738 0.684
32 C32 C C24 N Y N 0 2.019 -2.539 0.575
33 H1 H H1 N N N 0 9.144 -1.922 -1.289
34 H2 H H2 N N N 0 7.585 -1.763 -2.132
35 H3 H H3 N N N 0 8.27 -0.371 -1.259
36 H4 H H4 N N N 0 7.317 -2.977 0.013
37 H5 H H5 N N N 0 8.002 -1.586 0.886
38 H6 H H6 N N N 0 4.801 -2.982 0.283
39 H7 H H7 N N N 0 2.568 1.179 1.651
40 H8 H H8 N N N 0 1.975 4.908 -0.068
41 H9 H H9 N N N 0 3.73 4.499 -1.742
42 H10 H H10 N N N 0 4.962 2.343 -1.713
43 H11 H H11 N N N 0 -0.261 1.453 -0.014
44 H12 H H12 N N N 0 -2.458 2.098 1.141
45 H13 H H13 N N N 0 -4.88 1.659 1.126
46 H14 H H14 N N N 0 -4.204 -1.998 -0.984
47 H15 H H15 N N N 0 -1.783 -1.556 -0.974
48 H16 H H16 N N N 0 -6.429 0.749 1.755
49 H17 H H17 N N N 0 -6.667 1.562 0.19
50 H18 H H18 N N N 0 -8.435 -0.637 1.356
51 H19 H H19 N N N 0 -8.845 1.092 1.257
52 H20 H H20 N N N 0 -9.783 -0.099 -0.589
53 H22 H H22 N N N 0 -8.193 -1.928 -0.709
54 H23 H H23 N N N 0 -8.431 -1.115 -2.275
55 H24 H H24 N N N 0 -6.425 0.271 -1.876
56 H25 H H25 N N N 0 -6.015 -1.459 -1.777
57 H26 H H26 N N N 0 0.263 -3.721 0.897
58 H27 H H27 N N N 0 2.709 -3.36 0.699



C9U : Chemical Bonds

Total Number of Bonds: 62
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 N27 C26 N C sing 1.47 N N
2 N27 C28 N C sing 1.47 N N
3 C26 C25 C C sing 1.53 N N
4 C28 C29 C C sing 1.53 N N
5 C25 N24 C N sing 1.47 N N
6 C29 N24 C N sing 1.47 N N
7 N24 C21 N C sing 1.4 N N
8 C21 C22 C C doub 1.39 N Y
9 C21 C20 C C sing 1.39 N Y
10 C22 C23 C C sing 1.38 N Y
11 C20 C19 C C doub 1.38 N Y
12 C23 C18 C C doub 1.39 N Y
13 C19 C18 C C sing 1.39 N Y
14 C18 N17 C N sing 1.4 N N
15 N17 C16 N C sing 1.38 N N
16 C16 N15 C N doub 1.32 N Y
17 C16 N30 C N sing 1.33 N Y
18 N15 C14 N C sing 1.33 N Y
19 C01 C02 C C sing 1.53 N N
20 C02 N03 C N sing 1.47 N N
21 C04 N03 C N sing 1.35 N Y
22 C04 C05 C C doub 1.36 N Y
23 N30 C31 N C doub 1.32 N Y
24 N03 N07 N N sing 1.4 N Y
25 C14 C05 C C sing 1.48 N N
26 C14 C32 C C doub 1.4 N Y
27 C05 C06 C C sing 1.42 N Y
28 C31 C32 C C sing 1.38 N Y
29 N07 C06 N C doub 1.31 N Y
30 C06 C08 C C sing 1.48 N N
31 C08 C13 C C doub 1.4 N Y
32 C08 C09 C C sing 1.39 N Y
33 C13 C12 C C sing 1.38 N Y
34 C09 N10 C N doub 1.32 N Y
35 C12 C11 C C doub 1.38 N Y
36 N10 C11 N C sing 1.32 N Y
37 C01 H1 C H sing 1.09 N N
38 C01 H2 C H sing 1.09 N N
39 C01 H3 C H sing 1.09 N N
40 C02 H4 C H sing 1.09 N N
41 C02 H5 C H sing 1.09 N N
42 C04 H6 C H sing 1.08 N N
43 C09 H7 C H sing 1.08 N N
44 C11 H8 C H sing 1.08 N N
45 C12 H9 C H sing 1.08 N N
46 C13 H10 C H sing 1.08 N N
47 N17 H11 N H sing 0.97 N N
48 C19 H12 C H sing 1.08 N N
49 C20 H13 C H sing 1.08 N N
50 C22 H14 C H sing 1.08 N N
51 C23 H15 C H sing 1.08 N N
52 C25 H16 C H sing 1.09 N N
53 C25 H17 C H sing 1.09 N N
54 C26 H18 C H sing 1.09 N N
55 C26 H19 C H sing 1.09 N N
56 N27 H20 N H sing 1.01 N N
57 C28 H22 C H sing 1.09 N N
58 C28 H23 C H sing 1.09 N N
59 C29 H24 C H sing 1.09 N N
60 C29 H25 C H sing 1.09 N N
61 C31 H26 C H sing 1.08 N N
62 C32 H27 C H sing 1.08 N N



C9U : Used in PDB Entries

Total Number of PDB Entries: 1
Ligand Code PDB Entry ID Type Total Distinct
C9U 6jux Open in New Window Bound ligand 1 1