Chemical Components in the PDB

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0KF : Summary

Code

0KF

One-letter code

X

Molecule name

N-[3-({2-[(cyclopropylcarbonyl)amino]imidazo[1,2-b]pyridazin-6-yl}oxy)phenyl]-1,3-dimethyl-1H-pyrazole-5-carboxamide

Systematic names

ProgramVersionName
ACDLabs 12.01 N-[3-({2-[(cyclopropylcarbonyl)amino]imidazo[1,2-b]pyridazin-6-yl}oxy)phenyl]-1,3-dimethyl-1H-pyrazole-5-carboxamide
OpenEye OEToolkits 1.7.6 N-[3-[2-(cyclopropylcarbonylamino)imidazo[1,2-b]pyridazin-6-yl]oxyphenyl]-2,5-dimethyl-pyrazole-3-carboxamide

Formula

C22 H21 N7 O3

Formal charge

0

Molecular weight

431.447 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(c1cc(nn1C)C)Nc5cccc(Oc2nn3cc(nc3cc2)NC(=O)C4CC4)c5
SMILES CACTVS 3.370 Cn1nc(C)cc1C(=O)Nc2cccc(Oc3ccc4nc(NC(=O)C5CC5)cn4n3)c2
SMILES OpenEye OEToolkits 1.7.6 Cc1cc(n(n1)C)C(=O)Nc2cccc(c2)Oc3ccc4nc(cn4n3)NC(=O)C5CC5
Canonical SMILES CACTVS 3.370 Cn1nc(C)cc1C(=O)Nc2cccc(Oc3ccc4nc(NC(=O)C5CC5)cn4n3)c2
Canonical SMILES OpenEye OEToolkits 1.7.6 Cc1cc(n(n1)C)C(=O)Nc2cccc(c2)Oc3ccc4nc(cn4n3)NC(=O)C5CC5

IUPAC InChI

InChI=1S/C22H21N7O3/c1-13-10-17(28(2)26-13)22(31)23-15-4-3-5-16(11-15)32-20-9-8-19-24-18(12-29(19)27-20)25-21(30)14-6-7-14/h3-5,8-12,14H,6-7H2,1-2H3,(H,23,31)(H,25,30)

IUPAC InChI key

IFFBOVLYGJAFKB-UHFFFAOYSA-N
0KF

wwPDB Information

Atom count

53 (32 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2012-02-02

Last modified at

2013-03-01

Status

Released

Obsoleted

Not Assigned



0KF : Atoms of Molecule

Total Number of Atoms: 53
Record Atom Name Symbol PDB Name Stereochemistry Is Aromatic Is Leaving Atom Charge X-Coordinate Y-Coordinate Z-Coordinate
1 C1 C C1 N Y N 0 0.529 2.994 0.319
2 C10 C C10 N Y N 0 5.038 -1.021 -0.17
3 C11 C C11 N Y N 0 4.815 -1.61 -1.403
4 C12 C C12 N Y N 0 5.913 -2.446 -1.618
5 C15 C C15 N N N 0 6.864 -1.166 1.552
6 C16 C C16 N N N 0 6.143 -3.313 -2.829
7 C18 C C18 N Y N 0 -1.585 3.022 -0.657
8 C19 C C19 N Y N 0 -2.603 3.7 -1.349
9 C2 C C2 N Y N 0 0.739 3.377 1.637
10 C20 C C20 N Y N 0 -3.797 3.089 -1.575
11 C21 C C21 N Y N 0 -3.997 1.776 -1.109
12 C23 C C23 N Y N 0 -3.435 -0.102 -0.111
13 C24 C C24 N Y N 0 -4.71 -0.203 -0.577
14 C27 C C27 N N N 0 -5.098 -2.425 0.184
15 C29 C C29 N N N 0 -5.996 -3.628 0.323
16 C3 C C3 N Y N 0 1.683 2.724 2.406
17 C30 C C30 N N N 0 -6.494 -3.98 1.726
18 C31 C C31 N N N 0 -5.431 -4.85 1.052
19 C4 C C4 N Y N 0 2.418 1.685 1.868
20 C5 C C5 N Y N 0 2.213 1.298 0.549
21 C6 C C6 N Y N 0 1.269 1.956 -0.226
22 C8 C C8 N N N 0 4.167 -0.057 0.52
23 H1 H H1 N N N 0 1.844 3.023 3.431
24 H10 H H10 N N N 0 -6.173 -3.341 2.549
25 H11 H H11 N N N 0 -4.411 -4.784 1.431
26 H12 H H12 N N N 0 -5.738 -5.834 0.696
27 H13 H H13 N N N 0 -6.673 -3.808 -0.512
28 H14 H H14 N N N 0 6.697 -2.75 -3.58
29 H15 H H15 N N N 0 6.716 -4.195 -2.541
30 H16 H H16 N N N 0 5.183 -3.622 -3.242
31 H17 H H17 N N N 0 7.435 -0.245 1.433
32 H18 H H18 N N N 0 6.096 -1.022 2.312
33 H19 H H19 N N N 0 7.532 -1.971 1.859
34 H2 H H2 N N N 0 3.152 1.174 2.472
35 H20 H H20 N N N 0 2.612 -0.254 -0.749
36 H21 H H21 N N N 0 -6.442 -1.302 -0.814
37 H3 H H3 N N N 0 0.163 4.186 2.061
38 H4 H H4 N N N 0 1.107 1.657 -1.252
39 H5 H H5 N N N 0 3.969 -1.458 -2.057
40 H6 H H6 N N N 0 -2.886 -0.864 0.423
41 H7 H H7 N N N 0 -4.583 3.605 -2.106
42 H8 H H8 N N N 0 -2.437 4.707 -1.701
43 H9 H H9 N N N 0 -7.499 -4.392 1.814
44 N13 N N13 N Y N 0 6.706 -2.342 -0.583
45 N14 N N14 N Y N 0 6.23 -1.516 0.278
46 N22 N N22 N Y N 0 -2.984 1.142 -0.438
47 N25 N N25 N Y N 0 -5.031 0.946 -1.179
48 N26 N N26 N N N 0 -5.544 -1.322 -0.448
49 N32 N N32 N Y N 0 -1.768 1.799 -0.222
50 N7 N N7 N N N 0 2.961 0.251 0.0020
51 O17 O O17 N N N 0 -0.396 3.64 -0.437
52 O28 O O28 N N N 0 -3.976 -2.45 0.642
53 O9 O O9 N N N 0 4.535 0.462 1.556



0KF : Chemical Bonds

Total Number of Bonds: 57
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 N13 C12 N C doub 1.31 N Y
2 N13 N14 N N sing 1.28 N Y
3 C16 C12 C C sing 1.51 N N
4 C15 N14 C N sing 1.47 N N
5 C12 C11 C C sing 1.4 N Y
6 N14 C10 N C sing 1.37 N Y
7 C11 C10 C C doub 1.38 N Y
8 C10 C8 C C sing 1.47 N N
9 O9 C8 O C doub 1.22 N N
10 C8 N7 C N sing 1.35 N N
11 N7 C5 N C sing 1.4 N N
12 C6 C5 C C doub 1.39 N Y
13 C6 C1 C C sing 1.39 N Y
14 C5 C4 C C sing 1.39 N Y
15 O17 C1 O C sing 1.36 N N
16 O17 C18 O C sing 1.36 N N
17 C1 C2 C C doub 1.39 N Y
18 C4 C3 C C doub 1.38 N Y
19 C19 C18 C C sing 1.41 N Y
20 C19 C20 C C doub 1.36 N Y
21 C18 N32 C N doub 1.31 N Y
22 C20 C21 C C sing 1.41 N Y
23 N32 N22 N N sing 1.4 N Y
24 C21 N22 C N sing 1.37 N Y
25 C21 N25 C N doub 1.33 N Y
26 N22 C23 N C sing 1.36 N Y
27 N25 C24 N C sing 1.34 N Y
28 C2 C3 C C sing 1.38 N Y
29 C23 C24 C C doub 1.36 N Y
30 C24 N26 C N sing 1.4 N N
31 N26 C27 N C sing 1.35 N N
32 C27 O28 C O doub 1.21 N N
33 C27 C29 C C sing 1.51 N N
34 C31 C29 C C sing 1.53 N N
35 C31 C30 C C sing 1.53 N N
36 C29 C30 C C sing 1.53 N N
37 C3 H1 C H sing 1.08 N N
38 C4 H2 C H sing 1.08 N N
39 C2 H3 C H sing 1.08 N N
40 C6 H4 C H sing 1.08 N N
41 C11 H5 C H sing 1.08 N N
42 C23 H6 C H sing 1.08 N N
43 C20 H7 C H sing 1.08 N N
44 C19 H8 C H sing 1.08 N N
45 C30 H9 C H sing 1.09 N N
46 C30 H10 C H sing 1.09 N N
47 C31 H11 C H sing 1.09 N N
48 C31 H12 C H sing 1.09 N N
49 C29 H13 C H sing 1.09 N N
50 C16 H14 C H sing 1.09 N N
51 C16 H15 C H sing 1.09 N N
52 C16 H16 C H sing 1.09 N N
53 C15 H17 C H sing 1.09 N N
54 C15 H18 C H sing 1.09 N N
55 C15 H19 C H sing 1.09 N N
56 N7 H20 N H sing 0.97 N N
57 N26 H21 N H sing 0.97 N N



0KF : Used in PDB Entries

Total Number of PDB Entries: 1
Ligand Code PDB Entry ID Type Total Distinct
0KF 3vo3 Open in New Window Bound ligand 1 1