Chemical Components in the PDB

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0WX : Summary

Code

0WX

One-letter code

X

Molecule name

4-{2-[(cyclohexylmethyl)amino]ethyl}-2-{[2-(morpholin-4-yl)ethyl]amino}-3,7-dihydro-8H-imidazo[4,5-g]quinazolin-8-one

Systematic names

ProgramVersionName
ACDLabs 12.01 4-{2-[(cyclohexylmethyl)amino]ethyl}-2-{[2-(morpholin-4-yl)ethyl]amino}-3,7-dihydro-8H-imidazo[4,5-g]quinazolin-8-one
OpenEye OEToolkits 1.7.6 4-[2-(cyclohexylmethylamino)ethyl]-2-(2-morpholin-4-ylethylamino)-3,7-dihydroimidazo[4,5-g]quinazolin-8-one

Formula

C24 H35 N7 O2

Formal charge

0

Molecular weight

453.58 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C2c3cc5nc(NCCN1CCOCC1)nc5c(c3N=CN2)CCNCC4CCCCC4
SMILES CACTVS 3.370 O=C1NC=Nc2c(CCNCC3CCCCC3)c4[nH]c(NCCN5CCOCC5)nc4cc12
SMILES OpenEye OEToolkits 1.7.6 c1c2c(c(c3c1nc([nH]3)NCCN4CCOCC4)CCNCC5CCCCC5)N=CNC2=O
Canonical SMILES CACTVS 3.370 O=C1NC=Nc2c(CCNCC3CCCCC3)c4[nH]c(NCCN5CCOCC5)nc4cc12
Canonical SMILES OpenEye OEToolkits 1.7.6 c1c2c(c(c3c1nc([nH]3)NCCN4CCOCC4)CCNCC5CCCCC5)N=CNC2=O

IUPAC InChI

InChI=1S/C24H35N7O2/c32-23-19-14-20-22(30-24(29-20)26-8-9-31-10-12-33-13-11-31)18(21(19)27-16-28-23)6-7-25-15-17-4-2-1-3-5-17/h14,16-17,25H,1-13,15H2,(H2,26,29,30)(H,27,28,32)

IUPAC InChI key

OAKOZMGOTCCZPS-UHFFFAOYSA-N
0WX

wwPDB Information

Atom count

68 (33 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2012-08-10

Last modified at

2013-08-30

Status

Released

Obsoleted

Not Assigned



0WX : Atoms of Molecule

Total Number of Atoms: 68
Record Atom Name Symbol PDB Name Stereochemistry Is Aromatic Is Leaving Atom Charge X-Coordinate Y-Coordinate Z-Coordinate
1 C2 C C2 N N N 0 5.573 -2.544 -0.252
2 O14 O O14 N N N 0 5.996 -3.61 -0.66
3 N3 N N3 N N N 0 6.411 -1.533 0.073
4 C4 C C4 N N N 0 5.924 -0.347 0.527
5 N5 N N5 N N N 0 4.658 -0.105 0.678
6 C6 C C6 N Y N 0 3.715 -1.039 0.386
7 C10 C C10 N Y N 0 2.359 -0.771 0.544
8 C18 C C18 N N N 0 1.907 0.571 1.06
9 C19 C C19 N N N 0 1.696 1.525 -0.117
10 N20 N N20 N N N 0 1.256 2.834 0.386
11 C21 C C21 N N N 0 1.042 3.778 -0.72
12 C22 C C22 N N N 0 0.586 5.126 -0.158
13 C27 C C27 N N N 0 0.484 6.144 -1.295
14 C26 C C26 N N N 0 0.028 7.492 -0.734
15 C25 C C25 N N N 0 -1.341 7.331 -0.069
16 C24 C C24 N N N 0 -1.238 6.313 1.069
17 C23 C C23 N N N 0 -0.782 4.964 0.507
18 C9 C C9 N Y N 0 1.426 -1.742 0.226
19 N11 N N11 N Y N 0 0.043 -1.781 0.271
20 C12 C C12 N Y N 0 -0.343 -3.016 -0.17
21 N16 N N16 N N N 0 -1.649 -3.446 -0.273
22 C17 C C17 N N N 0 -2.746 -2.552 0.105
23 N13 N N13 N Y N 0 0.709 -3.73 -0.479
24 C8 C C8 N Y N 0 1.837 -3.001 -0.258
25 C7 C C7 N Y N 0 3.192 -3.277 -0.419
26 C1 C C1 N Y N 0 4.13 -2.303 -0.1
27 H1 H H1 N N N 0 7.369 -1.655 -0.019
28 H2 H H2 N N N 0 6.628 0.434 0.776
29 H4 H H4 N N N 0 2.668 0.979 1.726
30 H3 H H3 N N N 0 0.971 0.455 1.606
31 H5 H H5 N N N 0 2.632 1.642 -0.663
32 H6 H H6 N N N 0 1.974 3.91 -1.27
33 H7 H H7 N N N 0 0.277 3.386 -1.39
34 H8 H H8 N N N 0 1.309 5.476 0.579
35 H9 H H9 N N N 0 1.459 6.259 -1.769
36 H10 H H10 N N N 0 -0.239 5.794 -2.032
37 H11 H H11 N N N 0 0.751 7.842 0.003
38 H12 H H12 N N N 0 -0.045 8.217 -1.544
39 H13 H H13 N N N 0 -1.666 8.291 0.331
40 H14 H H14 N N N 0 -2.064 6.981 -0.806
41 H15 H H15 N N N 0 -0.516 6.662 1.805
42 H16 H H16 N N N 0 -2.213 6.198 1.542
43 H17 H H17 N N N 0 -1.505 4.615 -0.23
44 H18 H H18 N N N 0 -0.709 4.239 1.317
45 H19 H H19 N N N 0 -0.543 -1.065 0.561
46 H20 H H20 N N N 0 -1.841 -4.341 -0.596
47 H21 H H21 N N N 0 -2.643 -2.273 1.153
48 H22 H H22 N N N 0 -2.714 -1.656 -0.515
49 H25 H H25 N N N 0 3.511 -4.24 -0.789
50 C3 C C3 N N N 0 -4.082 -3.269 -0.103
51 N1 N N1 N N N 0 -5.183 -2.373 0.275
52 C11 C C11 N N N 0 -6.48 -2.932 -0.13
53 C13 C C13 N N N 0 -7.6 -1.997 0.335
54 O1 O O1 N N N 0 -7.38 -0.692 -0.205
55 C15 C C15 N N N 0 -6.126 -0.117 0.17
56 C16 C C16 N N N 0 -4.991 -1.032 -0.297
57 H26 H H26 N N N 0 0.935 1.118 -0.783
58 H27 H H27 N N N 0 1.914 3.204 1.055
59 H23 H H23 N N N 0 -4.185 -3.548 -1.152
60 H24 H H24 N N N 0 -4.114 -4.165 0.516
61 H28 H H28 N N N 0 -6.513 -3.026 -1.216
62 H29 H H29 N N N 0 -6.612 -3.913 0.325
63 H30 H H30 N N N 0 -8.56 -2.378 -0.013
64 H31 H H31 N N N 0 -7.602 -1.945 1.424
65 H32 H H32 N N N 0 -6.02 0.862 -0.297
66 H33 H H33 N N N 0 -6.084 -0.01 1.254
67 H34 H H34 N N N 0 -4.036 -0.627 0.037
68 H35 H H35 N N N 0 -5.0 -1.096 -1.385



0WX : Chemical Bonds

Total Number of Bonds: 72
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 C17 N16 C N sing 1.46 N N
2 C24 C25 C C sing 1.53 N N
3 C24 C23 C C sing 1.53 N N
4 C25 C26 C C sing 1.53 N N
5 C23 C22 C C sing 1.53 N N
6 N16 C12 N C sing 1.38 N N
7 C26 C27 C C sing 1.53 N N
8 C22 C27 C C sing 1.53 N N
9 C22 C21 C C sing 1.53 N N
10 C12 N11 C N sing 1.37 N Y
11 C12 N13 C N doub 1.31 N Y
12 N11 C9 N C sing 1.38 N Y
13 N20 C21 N C sing 1.47 N N
14 N20 C19 N C sing 1.47 N N
15 N13 C8 N C sing 1.36 N Y
16 C19 C18 C C sing 1.53 N N
17 C9 C8 C C doub 1.41 N Y
18 C9 C10 C C sing 1.38 N Y
19 C18 C10 C C sing 1.51 N N
20 C8 C7 C C sing 1.39 N Y
21 C10 C6 C C doub 1.39 N Y
22 C7 C1 C C doub 1.39 N Y
23 C6 C1 C C sing 1.42 N Y
24 C6 N5 C N sing 1.36 N N
25 C1 C2 C C sing 1.47 N N
26 N5 C4 N C doub 1.3 N N
27 C2 O14 C O doub 1.22 N N
28 C2 N3 C N sing 1.35 N N
29 C4 N3 C N sing 1.36 N N
30 N3 H1 N H sing 0.97 N N
31 C4 H2 C H sing 1.08 N N
32 C18 H3 C H sing 1.09 N N
33 C18 H4 C H sing 1.09 N N
34 C19 H5 C H sing 1.09 N N
35 C21 H6 C H sing 1.09 N N
36 C21 H7 C H sing 1.09 N N
37 C22 H8 C H sing 1.09 N N
38 C27 H9 C H sing 1.09 N N
39 C27 H10 C H sing 1.09 N N
40 C26 H11 C H sing 1.09 N N
41 C26 H12 C H sing 1.09 N N
42 C25 H13 C H sing 1.09 N N
43 C25 H14 C H sing 1.09 N N
44 C24 H15 C H sing 1.09 N N
45 C24 H16 C H sing 1.09 N N
46 C23 H17 C H sing 1.09 N N
47 C23 H18 C H sing 1.09 N N
48 N11 H19 N H sing 0.97 N N
49 N16 H20 N H sing 0.97 N N
50 C17 H21 C H sing 1.09 N N
51 C17 H22 C H sing 1.09 N N
52 C7 H25 C H sing 1.08 N N
53 C17 C3 C C sing 1.53 N N
54 C3 N1 C N sing 1.47 N N
55 N1 C11 N C sing 1.47 N N
56 C11 C13 C C sing 1.53 N N
57 C13 O1 C O sing 1.43 N N
58 O1 C15 O C sing 1.43 N N
59 C15 C16 C C sing 1.53 N N
60 C16 N1 C N sing 1.47 N N
61 C19 H26 C H sing 1.09 N N
62 N20 H27 N H sing 1.01 N N
63 C3 H23 C H sing 1.09 N N
64 C3 H24 C H sing 1.09 N N
65 C11 H28 C H sing 1.09 N N
66 C11 H29 C H sing 1.09 N N
67 C13 H30 C H sing 1.09 N N
68 C13 H31 C H sing 1.09 N N
69 C15 H32 C H sing 1.09 N N
70 C15 H33 C H sing 1.09 N N
71 C16 H34 C H sing 1.09 N N
72 C16 H35 C H sing 1.09 N N



0WX : Used in PDB Entries

Total Number of PDB Entries: 1
Ligand Code PDB Entry ID Type Total Distinct
0WX 4gh1 Open in New Window Bound ligand 1 1