Chemical Components in the PDB

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0VH : Summary

Code

0VH

One-letter code

X

Molecule name

6-{[(1R,2S)-2-aminocyclohexyl]amino}-4-[(6-ethylpyridin-2-yl)amino]pyridazine-3-carboxamide

Systematic names

ProgramVersionName
ACDLabs 12.01 6-{[(1R,2S)-2-aminocyclohexyl]amino}-4-[(6-ethylpyridin-2-yl)amino]pyridazine-3-carboxamide
OpenEye OEToolkits 1.7.6 6-[[(1R,2S)-2-azanylcyclohexyl]amino]-4-[(6-ethylpyridin-2-yl)amino]pyridazine-3-carboxamide

Formula

C18 H25 N7 O

Formal charge

0

Molecular weight

355.437 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(c2nnc(cc2Nc1nc(ccc1)CC)NC3CCCCC3N)N
SMILES CACTVS 3.370 CCc1cccc(Nc2cc(N[CH]3CCCC[CH]3N)nnc2C(N)=O)n1
SMILES OpenEye OEToolkits 1.7.6 CCc1cccc(n1)Nc2cc(nnc2C(=O)N)NC3CCCCC3N
Canonical SMILES CACTVS 3.370 CCc1cccc(Nc2cc(N[C@@H]3CCCC[C@@H]3N)nnc2C(N)=O)n1
Canonical SMILES OpenEye OEToolkits 1.7.6 CCc1cccc(n1)Nc2cc(nnc2C(=O)N)N[C@@H]3CCCC[C@@H]3N

IUPAC InChI

InChI=1S/C18H25N7O/c1-2-11-6-5-9-15(21-11)23-14-10-16(24-25-17(14)18(20)26)22-13-8-4-3-7-12(13)19/h5-6,9-10,12-13H,2-4,7-8,19H2,1H3,(H2,20,26)(H2,21,22,23,24)/t12-,13+/m0/s1

IUPAC InChI key

WDVJRXQKCPLXTN-QWHCGFSZSA-N
0VH

wwPDB Information

Atom count

51 (26 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

2013-07-05

Status

Released

Obsoleted

Not Assigned



0VH : Atoms of Molecule

Total Number of Atoms: 51
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 2.508 0.0030 -1.176
2 C10 C C10 N Y N 0 -0.784 -0.131 0.345
3 C11 C C11 N Y N 0 -1.832 -0.893 -0.161
4 C14 C C14 N Y N 0 0.555 -2.116 0.178
5 C15 C C15 N N N 0 1.837 -2.826 0.342
6 C19 C C19 R N N 0 -3.288 1.097 -0.032
7 C2 C C2 N Y N 0 3.518 0.43 -2.019
8 C20 C C20 S N N 0 -4.447 1.645 -0.867
9 C21 C C21 N N N 0 -5.719 0.854 -0.555
10 C22 C C22 N N N 0 -6.053 0.99 0.932
11 C23 C C23 N N N 0 -4.894 0.443 1.767
12 C24 C C24 N N N 0 -3.622 1.234 1.455
13 C26 C C26 N N N 0 5.039 3.577 1.144
14 C3 C C3 N Y N 0 4.542 1.204 -1.489
15 C4 C C4 N Y N 0 4.521 1.523 -0.145
16 C6 C C6 N Y N 0 2.548 0.367 0.166
17 C8 C C8 N N N 0 5.633 2.356 0.438
18 C9 C C9 N Y N 0 0.449 -0.754 0.525
19 H1 H H1 N N N 0 1.696 -0.6 -1.555
20 H10 H H10 N N N 0 -3.807 -0.847 -0.709
21 H11 H H11 N N N 0 -2.382 1.661 -0.254
22 H12 H H12 N N N 0 -4.604 2.696 -0.625
23 H13 H H13 N N N 0 -6.545 1.244 -1.15
24 H14 H H14 N N N 0 -5.562 -0.198 -0.797
25 H15 H H15 N N N 0 -6.21 2.041 1.174
26 H16 H H16 N N N 0 -6.959 0.427 1.154
27 H17 H H17 N N N 0 -5.131 0.54 2.826
28 H18 H H18 N N N 0 -4.736 -0.608 1.525
29 H19 H H19 N N N 0 -2.796 0.844 2.05
30 H2 H H2 N N N 0 3.511 0.167 -3.067
31 H20 H H20 N N N 0 -3.779 2.285 1.697
32 H21 H H21 N N N 0 -4.877 1.868 -2.868
33 H22 H H22 N N N 0 -3.256 1.974 -2.514
34 H24 H H24 N N N 0 4.476 4.173 0.426
35 H25 H H25 N N N 0 4.374 3.247 1.943
36 H26 H H26 N N N 0 5.843 4.18 1.566
37 H3 H H3 N N N 0 5.345 1.553 -2.12
38 H4 H H4 N N N 0 1.596 0.138 1.974
39 H5 H H5 N N N 0 6.196 1.76 1.156
40 H6 H H6 N N N 0 6.297 2.686 -0.36
41 H7 H H7 N N N 0 -0.922 0.912 0.59
42 H8 H H8 N N N 0 1.22 -4.535 -0.531
43 H9 H H9 N N N 0 2.812 -4.558 0.0050
44 N12 N N12 N Y N 0 -1.64 -2.176 -0.456
45 N13 N N13 N Y N 0 -0.508 -2.758 -0.292
46 N17 N N17 N N N 0 1.969 -4.091 -0.103
47 N18 N N18 N N N 0 -3.076 -0.316 -0.357
48 N25 N N25 N N N 0 -4.127 1.513 -2.295
49 N5 N N5 N Y N 0 3.545 1.102 0.636
50 N7 N N7 N N N 0 1.538 -0.056 1.025
51 O16 O O16 N N N 0 2.776 -2.269 0.878



0VH : Chemical Bonds

Total Number of Bonds: 53
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 C23 C24 C C sing 1.53 N N
2 C23 C22 C C sing 1.53 N N
3 C24 C19 C C sing 1.53 N N
4 C26 C8 C C sing 1.53 N N
5 C22 C21 C C sing 1.53 N N
6 C19 N18 C N sing 1.47 N N
7 C19 C20 C C sing 1.53 N N
8 N18 C11 N C sing 1.39 N N
9 C8 C4 C C sing 1.51 N N
10 C21 C20 C C sing 1.53 N N
11 C20 N25 C N sing 1.47 N N
12 C11 C10 C C doub 1.39 N Y
13 C11 N12 C N sing 1.33 N Y
14 C4 N5 C N doub 1.32 N Y
15 C4 C3 C C sing 1.38 N Y
16 C10 C9 C C sing 1.39 N Y
17 N5 C6 N C sing 1.32 N Y
18 N12 N13 N N doub 1.28 N Y
19 C3 C2 C C doub 1.39 N Y
20 C9 N7 C N sing 1.39 N N
21 C9 C14 C C doub 1.41 N Y
22 C6 N7 C N sing 1.39 N N
23 C6 C1 C C doub 1.39 N Y
24 N13 C14 N C sing 1.33 N Y
25 C14 C15 C C sing 1.47 N N
26 C2 C1 C C sing 1.38 N Y
27 C15 N17 C N sing 1.35 N N
28 C15 O16 C O doub 1.22 N N
29 C1 H1 C H sing 1.08 N N
30 C2 H2 C H sing 1.08 N N
31 C3 H3 C H sing 1.08 N N
32 N7 H4 N H sing 0.97 N N
33 C8 H5 C H sing 1.09 N N
34 C8 H6 C H sing 1.09 N N
35 C10 H7 C H sing 1.08 N N
36 N17 H8 N H sing 0.97 N N
37 N17 H9 N H sing 0.97 N N
38 N18 H10 N H sing 0.97 N N
39 C19 H11 C H sing 1.09 N N
40 C20 H12 C H sing 1.09 N N
41 C21 H13 C H sing 1.09 N N
42 C21 H14 C H sing 1.09 N N
43 C22 H15 C H sing 1.09 N N
44 C22 H16 C H sing 1.09 N N
45 C23 H17 C H sing 1.09 N N
46 C23 H18 C H sing 1.09 N N
47 C24 H19 C H sing 1.09 N N
48 C24 H20 C H sing 1.09 N N
49 N25 H21 N H sing 1.01 N N
50 N25 H22 N H sing 1.01 N N
51 C26 H24 C H sing 1.09 N N
52 C26 H25 C H sing 1.09 N N
53 C26 H26 C H sing 1.09 N N



0VH : Used in PDB Entries

Total Number of PDB Entries: 1
Ligand Code PDB Entry ID Type Total Distinct
0VH 4fz7 Open in New Window Bound ligand 1 1