Chemical Components in the PDB

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0WY : Summary

Code

0WY

One-letter code

X

Molecule name

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

Systematic names

ProgramVersionName
ACDLabs 12.01 6-amino-4-{2-[(cyclohexylmethyl)amino]ethyl}-2-[(2-phenylethyl)amino]-3,7-dihydro-8H-imidazo[4,5-g]quinazolin-8-one
OpenEye OEToolkits 1.7.6 6-azanyl-4-[2-(cyclohexylmethylamino)ethyl]-2-(2-phenylethylamino)-3,7-dihydroimidazo[4,5-g]quinazolin-8-one

Formula

C26 H33 N7 O

Formal charge

0

Molecular weight

459.587 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C3c4cc2nc(NCCc1ccccc1)nc2c(c4N=C(N)N3)CCNCC5CCCCC5
SMILES CACTVS 3.370 NC1=Nc2c(CCNCC3CCCCC3)c4[nH]c(NCCc5ccccc5)nc4cc2C(=O)N1
SMILES OpenEye OEToolkits 1.7.6 c1ccc(cc1)CCNc2[nH]c3c(n2)cc4c(c3CCNCC5CCCCC5)N=C(NC4=O)N
Canonical SMILES CACTVS 3.370 NC1=Nc2c(CCNCC3CCCCC3)c4[nH]c(NCCc5ccccc5)nc4cc2C(=O)N1
Canonical SMILES OpenEye OEToolkits 1.7.6 c1ccc(cc1)CCNc2[nH]c3c(n2)cc4c(c3CCNCC5CCCCC5)N=C(NC4=O)N

IUPAC InChI

InChI=1S/C26H33N7O/c27-25-31-22-19(12-13-28-16-18-9-5-2-6-10-18)23-21(15-20(22)24(34)33-25)30-26(32-23)29-14-11-17-7-3-1-4-8-17/h1,3-4,7-8,15,18,28H,2,5-6,9-14,16H2,(H2,29,30,32)(H3,27,31,33,34)

IUPAC InChI key

MTBBEHDSALYQRB-UHFFFAOYSA-N
0WY

wwPDB Information

Atom count

67 (34 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



0WY : Atoms of Molecule

Total Number of Atoms: 67
Record Atom Name Symbol PDB Name Stereochemistry Is Aromatic Is Leaving Atom Charge X-Coordinate Y-Coordinate Z-Coordinate
1 C1 C C1 N N N 0 0.571 3.759 0.771
2 N1 N N1 N N N 0 0.782 2.806 -0.326
3 C2 C C2 N N N 0 1.289 1.523 0.181
4 C3 C C3 N N N 0 1.496 0.558 -0.988
5 C4 C C4 N Y N 0 2.016 -0.757 -0.468
6 C5 C C5 N Y N 0 3.388 -0.969 -0.348
7 N2 N N2 N N N 0 4.281 -0.0070 -0.694
8 C6 C C6 N N N 0 5.57 -0.199 -0.585
9 N3 N N3 N N N 0 6.114 -1.363 -0.122
10 C7 C C7 N N N 0 5.321 -2.393 0.252
11 C8 C C8 N Y N 0 3.867 -2.208 0.142
12 C9 C C9 N Y N 0 2.977 -3.213 0.506
13 C10 C C10 N Y N 0 1.609 -2.993 0.385
14 C11 C C11 N Y N 0 1.133 -1.756 -0.101
15 N4 N N4 N Y N 0 -0.248 -1.849 -0.097
16 C12 C C12 N Y N 0 -0.571 -3.09 0.376
17 N5 N N5 N Y N 0 0.518 -3.762 0.652
18 N6 N N6 N N N 0 -1.855 -3.568 0.531
19 C13 C C13 N N N 0 -2.999 -2.722 0.178
20 O1 O O1 N N N 0 5.794 -3.436 0.666
21 C14 C C14 N N N 0 0.044 5.08 0.204
22 C15 C C15 N N N 0 -1.339 4.855 -0.409
23 C16 C C16 N N N 0 -1.866 6.175 -0.975
24 C17 C C17 N N N 0 -1.968 7.208 0.149
25 C18 C C18 N N N 0 -0.584 7.432 0.762
26 C19 C C19 N N N 0 -0.057 6.112 1.329
27 N7 N N7 N N N 0 6.417 0.817 -0.954
28 C20 C C20 N N N 0 -4.298 -3.485 0.443
29 C21 C C21 N Y N 0 -5.474 -2.616 0.08
30 C22 C C22 N Y N 0 -7.114 -0.983 0.694
31 C23 C C23 N Y N 0 -6.036 -1.781 1.028
32 C24 C C24 N Y N 0 -7.632 -1.021 -0.587
33 C25 C C25 N Y N 0 -5.988 -2.649 -1.203
34 C26 C C26 N Y N 0 -7.067 -1.851 -1.536
35 H1 H H1 N N N 0 -0.154 3.35 1.473
36 H2 H H2 N N N 0 1.516 3.936 1.285
37 H3 H H3 N N N 0 1.402 3.189 -1.025
38 H5 H H5 N N N 0 2.239 1.685 0.691
39 H6 H H6 N N N 0 0.568 1.099 0.88
40 H7 H H7 N N N 0 0.546 0.397 -1.499
41 H8 H H8 N N N 0 2.217 0.983 -1.687
42 H9 H H9 N N N 0 7.078 -1.453 -0.062
43 H10 H H10 N N N 0 3.345 -4.158 0.878
44 H11 H H11 N N N 0 -0.871 -1.161 -0.378
45 H13 H H13 N N N 0 -2.002 -4.463 0.874
46 H14 H H14 N N N 0 -2.98 -1.815 0.782
47 H15 H H15 N N N 0 -2.942 -2.457 -0.878
48 H16 H H16 N N N 0 0.727 5.444 -0.563
49 H17 H H17 N N N 0 -1.267 4.12 -1.21
50 H18 H H18 N N N 0 -2.022 4.491 0.359
51 H19 H H19 N N N 0 -1.184 6.54 -1.743
52 H20 H H20 N N N 0 -2.852 6.016 -1.412
53 H21 H H21 N N N 0 -2.343 8.149 -0.254
54 H22 H H22 N N N 0 -2.651 6.844 0.917
55 H23 H H23 N N N 0 0.098 7.797 -0.0050
56 H24 H H24 N N N 0 -0.657 8.168 1.563
57 H25 H H25 N N N 0 -0.74 5.748 2.096
58 H26 H H26 N N N 0 0.928 6.272 1.765
59 H27 H H27 N N N 0 6.054 1.653 -1.286
60 H28 H H28 N N N 0 7.377 0.699 -0.882
61 H29 H H29 N N N 0 -4.317 -4.392 -0.161
62 H30 H H30 N N N 0 -4.355 -3.75 1.499
63 H31 H H31 N N N 0 -7.556 -0.334 1.436
64 H32 H H32 N N N 0 -5.631 -1.752 2.029
65 H33 H H33 N N N 0 -8.478 -0.402 -0.846
66 H34 H H34 N N N 0 -5.546 -3.298 -1.945
67 H35 H H35 N N N 0 -7.468 -1.877 -2.539



0WY : Chemical Bonds

Total Number of Bonds: 71
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 N7 C6 N C sing 1.37 N N
2 N3 C6 N C sing 1.37 N N
3 N3 C7 N C sing 1.35 N N
4 O1 C7 O C doub 1.22 N N
5 C6 N2 C N doub 1.31 N N
6 C7 C8 C C sing 1.47 N N
7 N2 C5 N C sing 1.36 N N
8 C8 C5 C C doub 1.42 N Y
9 C8 C9 C C sing 1.39 N Y
10 C5 C4 C C sing 1.39 N Y
11 C9 C10 C C doub 1.39 N Y
12 C4 C3 C C sing 1.51 N N
13 C4 C11 C C doub 1.38 N Y
14 C10 C11 C C sing 1.41 N Y
15 C10 N5 C N sing 1.36 N Y
16 C3 C2 C C sing 1.53 N N
17 C11 N4 C N sing 1.38 N Y
18 C2 N1 C N sing 1.47 N N
19 N5 C12 N C doub 1.31 N Y
20 C1 N1 C N sing 1.47 N N
21 C1 C14 C C sing 1.53 N N
22 C15 C14 C C sing 1.53 N N
23 C15 C16 C C sing 1.53 N N
24 N4 C12 N C sing 1.37 N Y
25 C12 N6 C N sing 1.38 N N
26 C14 C19 C C sing 1.53 N N
27 C16 C17 C C sing 1.53 N N
28 C19 C18 C C sing 1.53 N N
29 N6 C13 N C sing 1.47 N N
30 C17 C18 C C sing 1.53 N N
31 C13 C20 C C sing 1.53 N N
32 C20 C21 C C sing 1.51 N N
33 C21 C25 C C doub 1.38 N Y
34 C21 C23 C C sing 1.38 N Y
35 C25 C26 C C sing 1.38 N Y
36 C23 C22 C C doub 1.38 N Y
37 C26 C24 C C doub 1.38 N Y
38 C22 C24 C C sing 1.38 N Y
39 C1 H1 C H sing 1.09 N N
40 C1 H2 C H sing 1.09 N N
41 N1 H3 N H sing 1.01 N N
42 C2 H5 C H sing 1.09 N N
43 C2 H6 C H sing 1.09 N N
44 C3 H7 C H sing 1.09 N N
45 C3 H8 C H sing 1.09 N N
46 N3 H9 N H sing 0.97 N N
47 C9 H10 C H sing 1.08 N N
48 N4 H11 N H sing 0.97 N N
49 N6 H13 N H sing 0.97 N N
50 C13 H14 C H sing 1.09 N N
51 C13 H15 C H sing 1.09 N N
52 C14 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 C16 H19 C H sing 1.09 N N
56 C16 H20 C H sing 1.09 N N
57 C17 H21 C H sing 1.09 N N
58 C17 H22 C H sing 1.09 N N
59 C18 H23 C H sing 1.09 N N
60 C18 H24 C H sing 1.09 N N
61 C19 H25 C H sing 1.09 N N
62 C19 H26 C H sing 1.09 N N
63 N7 H27 N H sing 0.97 N N
64 N7 H28 N H sing 0.97 N N
65 C20 H29 C H sing 1.09 N N
66 C20 H30 C H sing 1.09 N N
67 C22 H31 C H sing 1.08 N N
68 C23 H32 C H sing 1.08 N N
69 C24 H33 C H sing 1.08 N N
70 C25 H34 C H sing 1.08 N N
71 C26 H35 C H sing 1.08 N N



0WY : Used in PDB Entries

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