Chemical Components in the PDB

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0U0 : Summary

Code

0U0

One-letter code

X

Molecule name

3-[2-methyl-6-(pyrazin-2-ylamino)pyrimidin-4-yl]-N-(1H-pyrazol-3-yl)imidazo[1,2-b]pyridazin-2-amine

Systematic names

ProgramVersionName
ACDLabs 12.01 3-[2-methyl-6-(pyrazin-2-ylamino)pyrimidin-4-yl]-N-(1H-pyrazol-3-yl)imidazo[1,2-b]pyridazin-2-amine
OpenEye OEToolkits 1.7.6 3-[2-methyl-6-(pyrazin-2-ylamino)pyrimidin-4-yl]-N-(1H-pyrazol-3-yl)imidazo[1,2-b]pyridazin-2-amine

Formula

C18 H15 N11

Formal charge

0

Molecular weight

385.385 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 n2c1cccnn1c(c2Nc3nncc3)c5nc(nc(Nc4nccnc4)c5)C
SMILES CACTVS 3.370 Cc1nc(Nc2cnccn2)cc(n1)c3n4ncccc4nc3Nc5cc[nH]n5
SMILES OpenEye OEToolkits 1.7.6 Cc1nc(cc(n1)Nc2cnccn2)c3c(nc4n3nccc4)Nc5cc[nH]n5
Canonical SMILES CACTVS 3.370 Cc1nc(Nc2cnccn2)cc(n1)c3n4ncccc4nc3Nc5cc[nH]n5
Canonical SMILES OpenEye OEToolkits 1.7.6 Cc1nc(cc(n1)Nc2cnccn2)c3c(nc4n3nccc4)Nc5cc[nH]n5

IUPAC InChI

InChI=1S/C18H15N11/c1-11-23-12(9-14(24-11)25-15-10-19-7-8-20-15)17-18(26-13-4-6-21-28-13)27-16-3-2-5-22-29(16)17/h2-10H,1H3,(H2,21,26,28)(H,20,23,24,25)

IUPAC InChI key

ABQRVDGZZXHLLT-UHFFFAOYSA-N
0U0

wwPDB Information

Atom count

44 (29 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2012-06-12

Last modified at

2013-04-05

Status

Released

Obsoleted

Not Assigned



0U0 : Atoms of Molecule

Total Number of Atoms: 44
Record Atom Name Symbol PDB Name Stereochemistry Is Aromatic Is Leaving Atom Charge X-Coordinate Y-Coordinate Z-Coordinate
1 C15 C C15 N Y N 0 5.927 0.903 -0.774
2 N10 N N10 N Y N 0 7.089 0.279 -0.753
3 C16 C C16 N Y N 0 7.167 -0.965 -0.311
4 C17 C C17 N Y N 0 6.031 -1.618 0.13
5 N11 N N11 N Y N 0 4.862 -1.0 0.111
6 C14 C C14 N Y N 0 4.781 0.25 -0.325
7 N7 N N7 N N N 0 3.553 0.903 -0.345
8 C9 C C9 N Y N 0 2.396 0.218 0.0
9 C8 C C8 N Y N 0 1.152 0.827 -0.122
10 N5 N N5 N Y N 0 2.461 -1.036 0.447
11 C10 C C10 N Y N 0 1.371 -1.698 0.777
12 C18 C C18 N N N 0 1.499 -3.114 1.277
13 N6 N N6 N Y N 0 0.173 -1.16 0.684
14 C7 C C7 N Y N 0 0.018 0.092 0.239
15 C5 C C5 N Y N 0 -1.323 0.686 0.132
16 N2 N N2 N Y N 0 -1.635 2.025 0.167
17 N1 N N1 N Y N 0 -0.855 3.178 0.302
18 C2 C C2 N Y N 0 -1.411 4.362 0.304
19 C1 C C1 N Y N 0 -2.796 4.504 0.17
20 C4 C C4 N Y N 0 -3.588 3.402 0.036
21 C3 C C3 N Y N 0 -2.994 2.127 0.034
22 N3 N N3 N Y N 0 -3.505 0.905 -0.079
23 C6 C C6 N Y N 0 -2.524 0.005 -0.03
24 N4 N N4 N N N 0 -2.676 -1.377 -0.116
25 C11 C C11 N Y N 0 -3.952 -1.932 -0.268
26 C13 C C13 N Y N 0 -5.159 -1.219 -0.347
27 C12 C C12 N Y N 0 -6.162 -2.114 -0.491
28 N9 N N9 N Y N 0 -5.616 -3.349 -0.502
29 N8 N N8 N Y N 0 -4.229 -3.211 -0.366
30 H1 H H1 N N N 0 5.864 1.918 -1.135
31 H2 H H2 N N N 0 8.12 -1.472 -0.295
32 H3 H H3 N N N 0 6.099 -2.634 0.489
33 H4 H H4 N N N 0 3.504 1.838 -0.601
34 H5 H H5 N N N 0 1.065 1.841 -0.484
35 H6 H H6 N N N 0 1.611 -3.107 2.361
36 H7 H H7 N N N 0 0.605 -3.677 1.007
37 H8 H H8 N N N 0 2.374 -3.581 0.825
38 H9 H H9 N N N 0 -0.792 5.241 0.409
39 H10 H H10 N N N 0 -3.24 5.489 0.174
40 H11 H H11 N N N 0 -4.657 3.508 -0.067
41 H12 H H12 N N N 0 -1.898 -1.954 -0.07
42 H13 H H13 N N N 0 -5.267 -0.145 -0.302
43 H14 H H14 N N N 0 -7.213 -1.883 -0.581
44 H15 H H15 N N N 0 -6.1 -4.185 -0.592



0U0 : Chemical Bonds

Total Number of Bonds: 48
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 C1 C4 C C doub 1.36 N Y
2 C1 C2 C C sing 1.4 N Y
3 C4 C3 C C sing 1.41 N Y
4 C2 N1 C N doub 1.31 N Y
5 C3 N3 C N doub 1.33 N Y
6 C3 N2 C N sing 1.37 N Y
7 N3 C6 N C sing 1.33 N Y
8 N1 N2 N N sing 1.4 N Y
9 N2 C5 N C sing 1.38 N Y
10 N8 N9 N N sing 1.4 N Y
11 N8 C11 N C doub 1.31 N Y
12 N9 C12 N C sing 1.35 N Y
13 C6 C5 C C doub 1.39 N Y
14 C6 N4 C N sing 1.39 N N
15 C5 C7 C C sing 1.47 N N
16 C11 N4 C N sing 1.4 N N
17 C11 C13 C C sing 1.4 N Y
18 C12 C13 C C doub 1.35 N Y
19 C17 C16 C C doub 1.38 N Y
20 C17 N11 C N sing 1.32 N Y
21 C16 N10 C N sing 1.32 N Y
22 N11 C14 N C doub 1.33 N Y
23 C7 C8 C C doub 1.4 N Y
24 C7 N6 C N sing 1.34 N Y
25 C8 C9 C C sing 1.39 N Y
26 N10 C15 N C doub 1.32 N Y
27 C14 C15 C C sing 1.39 N Y
28 C14 N7 C N sing 1.39 N N
29 N6 C10 N C doub 1.32 N Y
30 C9 N7 C N sing 1.39 N N
31 C9 N5 C N doub 1.33 N Y
32 C10 N5 C N sing 1.32 N Y
33 C10 C18 C C sing 1.51 N N
34 C15 H1 C H sing 1.08 N N
35 C16 H2 C H sing 1.08 N N
36 C17 H3 C H sing 1.08 N N
37 N7 H4 N H sing 0.97 N N
38 C8 H5 C H sing 1.08 N N
39 C18 H6 C H sing 1.09 N N
40 C18 H7 C H sing 1.09 N N
41 C18 H8 C H sing 1.09 N N
42 C2 H9 C H sing 1.08 N N
43 C1 H10 C H sing 1.08 N N
44 C4 H11 C H sing 1.08 N N
45 N4 H12 N H sing 0.97 N N
46 C13 H13 C H sing 1.08 N N
47 C12 H14 C H sing 1.08 N N
48 N9 H15 N H sing 0.97 N N



0U0 : Used in PDB Entries

Total Number of PDB Entries: 1
Ligand Code PDB Entry ID Type Total Distinct
0U0 4fhk Open in New Window Bound ligand 1 1