Chemical Components in the PDB

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0VG : Summary

Code

0VG

One-letter code

X

Molecule name

N-{6-[(2S)-2-methylpyrrolidin-1-yl]pyridin-2-yl}-6-phenylimidazo[1,2-b]pyridazin-8-amine

Systematic names

ProgramVersionName
ACDLabs 12.01 N-{6-[(2S)-2-methylpyrrolidin-1-yl]pyridin-2-yl}-6-phenylimidazo[1,2-b]pyridazin-8-amine
OpenEye OEToolkits 1.7.6 N-[6-[(2S)-2-methylpyrrolidin-1-yl]pyridin-2-yl]-6-phenyl-imidazo[1,2-b]pyridazin-8-amine

Formula

C22 H22 N6

Formal charge

0

Molecular weight

370.45 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 n1ccn2nc(cc(c12)Nc4nc(N3C(C)CCC3)ccc4)c5ccccc5
SMILES CACTVS 3.370 C[CH]1CCCN1c2cccc(Nc3cc(nn4ccnc34)c5ccccc5)n2
SMILES OpenEye OEToolkits 1.7.6 CC1CCCN1c2cccc(n2)Nc3cc(nn4c3ncc4)c5ccccc5
Canonical SMILES CACTVS 3.370 C[C@H]1CCCN1c2cccc(Nc3cc(nn4ccnc34)c5ccccc5)n2
Canonical SMILES OpenEye OEToolkits 1.7.6 C[C@H]1CCCN1c2cccc(n2)Nc3cc(nn4c3ncc4)c5ccccc5

IUPAC InChI

InChI=1S/C22H22N6/c1-16-7-6-13-27(16)21-11-5-10-20(25-21)24-19-15-18(17-8-3-2-4-9-17)26-28-14-12-23-22(19)28/h2-5,8-12,14-16H,6-7,13H2,1H3,(H,24,25)/t16-/m0/s1

IUPAC InChI key

OLNOLIZABHZSEW-INIZCTEOSA-N
0VG

wwPDB Information

Atom count

50 (28 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2012-07-12

Last modified at

2013-01-25

Status

Released

Obsoleted

Not Assigned



0VG : Atoms of Molecule

Total Number of Atoms: 50
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 1.093 -1.644 0.522
2 N2 N N2 N Y N 0 2.342 -2.185 0.364
3 C3 C C3 N Y N 0 0.944 -0.236 0.529
4 N4 N N4 N Y N 0 3.453 -1.351 0.205
5 C5 C C5 N Y N 0 2.051 0.55 0.37
6 C6 C C6 N Y N 0 3.316 -0.042 0.205
7 N7 N N7 N Y N 0 -2.555 0.51 0.016
8 C8 C C8 N Y N 0 -3.553 0.261 -0.819
9 N9 N N9 N N N 0 -4.821 0.757 -0.542
10 N10 N N10 N Y N 0 0.227 -2.639 0.65
11 N11 N N11 N N N 0 -0.313 0.339 0.693
12 C12 C C12 N Y N 0 -1.332 0.055 -0.211
13 C13 C C13 N Y N 0 2.199 -3.539 0.401
14 C14 C C14 N Y N 0 0.882 -3.799 0.578
15 C15 C C15 N Y N 0 4.512 0.82 0.036
16 C16 C C16 S N N 0 -4.826 1.524 0.717
17 C17 C C17 N N N 0 -5.807 -0.339 -0.43
18 C18 C C18 N Y N 0 -3.344 -0.491 -1.969
19 C19 C C19 N Y N 0 -1.056 -0.703 -1.342
20 C20 C C20 N Y N 0 -2.077 -0.982 -2.236
21 C21 C C21 N N N 0 -6.815 0.144 0.642
22 C22 C C22 N N N 0 -5.883 0.881 1.64
23 C23 C C23 N Y N 0 5.772 0.244 -0.123
24 C24 C C24 N Y N 0 4.38 2.207 0.028
25 C25 C C25 N N N 0 -5.192 2.983 0.438
26 C26 C C26 N Y N 0 6.881 1.05 -0.281
27 C27 C C27 N Y N 0 5.496 3.003 -0.131
28 C28 C C28 N Y N 0 6.744 2.427 -0.282
29 H1 H H1 N N N 0 1.954 1.626 0.373
30 H2 H H2 N N N 0 -0.478 0.938 1.438
31 H3 H H3 N N N 0 2.989 -4.27 0.306
32 H4 H H4 N N N 0 0.436 -4.78 0.65
33 H5 H H5 N N N 0 -3.843 1.472 1.187
34 H6 H H6 N N N 0 -6.312 -0.494 -1.383
35 H7 H H7 N N N 0 -5.317 -1.258 -0.107
36 H8 H H8 N N N 0 -4.161 -0.691 -2.646
37 H9 H H9 N N N 0 -0.056 -1.071 -1.522
38 H10 H H10 N N N 0 -1.888 -1.569 -3.123
39 H11 H H11 N N N 0 -7.545 0.828 0.211
40 H12 H H12 N N N 0 -7.31 -0.701 1.121
41 H13 H H13 N N N 0 -5.417 0.174 2.326
42 H14 H H14 N N N 0 -6.433 1.646 2.187
43 H15 H H15 N N N 0 5.879 -0.83 -0.122
44 H16 H H16 N N N 0 3.406 2.658 0.146
45 H17 H H17 N N N 0 -6.183 3.028 -0.015
46 H18 H H18 N N N 0 -5.194 3.543 1.373
47 H19 H H19 N N N 0 -4.461 3.417 -0.244
48 H20 H H20 N N N 0 7.857 0.606 -0.404
49 H21 H H21 N N N 0 5.394 4.078 -0.137
50 H22 H H22 N N N 0 7.615 3.054 -0.406



0VG : Chemical Bonds

Total Number of Bonds: 54
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 C28 C26 C C doub 1.3837987 N Y
2 C28 C27 C C sing 1.3827802 N Y
3 C26 C23 C C sing 1.3800293 N Y
4 C27 C24 C C doub 1.379983 N Y
5 C23 C15 C C doub 1.3945096 N Y
6 C25 C16 C C sing 1.529862 N N
7 C21 C22 C C sing 1.5517077 N N
8 C21 C17 C C sing 1.5487211 N N
9 C22 C16 C C sing 1.543576 N N
10 C24 C15 C C sing 1.39329 N Y
11 C15 C6 C C sing 1.4839208 N N
12 C16 N9 C N sing 1.4742439 N N
13 C17 N9 C N sing 1.4784979 N N
14 N9 C8 N C sing 1.3894491 N N
15 C6 N4 C N doub 1.3161497 N Y
16 C6 C5 C C sing 1.4063833 N Y
17 N4 N2 N N sing 1.3982697 N Y
18 C5 C3 C C doub 1.3669404 N Y
19 C8 N7 C N doub 1.3248509 N Y
20 C8 C18 C C sing 1.3898507 N Y
21 N7 C12 N C sing 1.3244935 N Y
22 C18 C20 C C doub 1.3847957 N Y
23 N2 C1 N C sing 1.3702723 N Y
24 N2 C13 N C sing 1.362033 N Y
25 C3 C1 C C sing 1.4158792 N Y
26 C3 N11 C N sing 1.3919662 N N
27 C12 N11 C N sing 1.3914859 N N
28 C12 C19 C C doub 1.3892088 N Y
29 C1 N10 C N doub 1.3252792 N Y
30 C13 C14 C C doub 1.3540376 N Y
31 C20 C19 C C sing 1.3854667 N Y
32 N10 C14 N C sing 1.3340949 N Y
33 C5 H1 C H sing 1.0803676 N N
34 N11 H2 N H sing 0.9700778 N N
35 C13 H3 C H sing 1.0805026 N N
36 C14 H4 C H sing 1.0800283 N N
37 C16 H5 C H sing 1.0908222 N N
38 C17 H6 C H sing 1.0896142 N N
39 C17 H7 C H sing 1.0904082 N N
40 C18 H8 C H sing 1.0797305 N N
41 C19 H9 C H sing 1.080659 N N
42 C20 H10 C H sing 1.0803051 N N
43 C21 H11 C H sing 1.0892736 N N
44 C21 H12 C H sing 1.0901793 N N
45 C22 H13 C H sing 1.089771 N N
46 C22 H14 C H sing 1.089465 N N
47 C23 H15 C H sing 1.0793173 N N
48 C24 H16 C H sing 1.0798153 N N
49 C25 H17 C H sing 1.0905572 N N
50 C25 H18 C H sing 1.0898757 N N
51 C25 H19 C H sing 1.0898812 N N
52 C26 H20 C H sing 1.079278 N N
53 C27 H21 C H sing 1.079845 N N
54 C28 H22 C H sing 1.0803453 N N



0VG : Used in PDB Entries

Total Number of PDB Entries: 1
Ligand Code PDB Entry ID Type Total Distinct
0VG 4fz6 Open in New Window Bound ligand 1 1