Chemical Components in the PDB

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0UX : Summary

Code

0UX

One-letter code

X

Molecule name

6-amino-2-(methylamino)-4-(2-{[(3S,5S,7S)-tricyclo[3.3.1.1~3,7~]dec-1-ylmethyl]amino}ethyl)-1,7-dihydro-8H-imidazo[4,5-g]quinazolin-8-one

Systematic names

ProgramVersionName
ACDLabs 12.01 6-amino-2-(methylamino)-4-(2-{[(3S,5S,7S)-tricyclo[3.3.1.1~3,7~]dec-1-ylmethyl]amino}ethyl)-1,7-dihydro-8H-imidazo[4,5-g]quinazolin-8-one
OpenEye OEToolkits 1.7.6 4-[2-(1-adamantylmethylamino)ethyl]-6-azanyl-2-(methylamino)-1,7-dihydroimidazo[4,5-g]quinazolin-8-one

Formula

C23 H31 N7 O

Formal charge

0

Molecular weight

421.539 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C2c3cc1nc(nc1c(c3N=C(N)N2)CCNCC46CC5CC(C4)CC(C5)C6)NC
SMILES CACTVS 3.370 CNc1[nH]c2cc3C(=O)NC(=Nc3c(CCNCC45CC6CC(CC(C6)C4)C5)c2n1)N
SMILES OpenEye OEToolkits 1.7.6 CNc1[nH]c2cc3c(c(c2n1)CCNCC45CC6CC(C4)CC(C6)C5)N=C(NC3=O)N
Canonical SMILES CACTVS 3.370 CNc1[nH]c2cc3C(=O)NC(=Nc3c(CCNCC45CC6CC(CC(C6)C4)C5)c2n1)N
Canonical SMILES OpenEye OEToolkits 1.7.6 CNc1[nH]c2cc3c(c(c2n1)CCNCC45CC6CC(C4)CC(C6)C5)N=C(NC3=O)N

IUPAC InChI

InChI=1S/C23H31N7O/c1-25-22-27-17-7-16-18(28-21(24)30-20(16)31)15(19(17)29-22)2-3-26-11-23-8-12-4-13(9-23)6-14(5-12)10-23/h7,12-14,26H,2-6,8-11H2,1H3,(H2,25,27,29)(H3,24,28,30,31)/t12-,13+,14-,23-

IUPAC InChI key

HJDZMDZEUQKVPL-CAUGRDAOSA-N
0UX

wwPDB Information

Atom count

62 (31 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2012-06-25

Last modified at

2013-07-19

Status

Released

Obsoleted

Not Assigned



0UX : Atoms of Molecule

Total Number of Atoms: 62
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 4.7 -2.494 -0.365
2 C10 C C10 N N N 0 -0.323 0.032 -0.29
3 C11 C C11 N N N 0 -2.633 0.062 -1.013
4 C12 C C12 N Y N 0 3.353 3.281 0.141
5 C13 C C13 N N N 0 4.521 5.422 -0.186
6 C14 C C14 N N N 0 -4.083 0.069 -0.524
7 C15 C C15 N N N 0 -4.347 -1.19 0.305
8 C16 C C16 N N N 0 -5.797 -1.184 0.794
9 C17 C C17 N N N 0 -6.741 -1.158 -0.41
10 C18 C C18 N N N 0 -6.477 0.1 -1.239
11 C19 C C19 N N N 0 -5.027 0.094 -1.728
12 C2 C C2 N Y N 0 4.041 -1.201 -0.142
13 C20 C C20 N N N 0 -6.718 1.34 -0.375
14 C21 C C21 N N N 0 -4.325 1.308 0.34
15 C22 C C22 N N N 0 -6.038 0.056 1.658
16 C23 C C23 N N N 0 -5.774 1.314 0.829
17 C3 C C3 N Y N 0 2.687 -1.205 0.275
18 C4 C C4 N N N 0 2.667 -3.531 0.24
19 C5 C C5 N Y N 0 4.717 0.0030 -0.331
20 C6 C C6 N Y N 0 4.058 1.195 -0.109
21 C7 C C7 N Y N 0 2.71 1.202 0.306
22 C8 C C8 N Y N 0 2.029 -0.0010 0.495
23 C9 C C9 N N N 0 0.589 0.0060 0.939
24 H1 H H1 N N N 0 4.376 -4.484 -0.296
25 H11 H H11 N N N 0 -2.445 0.959 -1.604
26 H12 H H12 N N N 0 -2.461 -0.821 -1.628
27 H13 H H13 N N N 0 5.309 2.861 -0.468
28 H14 H H14 N N N 0 2.512 5.12 0.429
29 H15 H H15 N N N 0 5.335 5.161 0.49
30 H16 H H16 N N N 0 4.811 5.187 -1.211
31 H17 H H17 N N N 0 4.309 6.488 -0.104
32 H19 H H19 N N N 0 -4.175 -2.073 -0.311
33 H2 H H2 N N N 0 1.042 -4.664 0.727
34 H20 H H20 N N N 0 -3.674 -1.208 1.162
35 H21 H H21 N N N 0 -5.985 -2.081 1.384
36 H22 H H22 N N N 0 -6.569 -2.042 -1.025
37 H23 H H23 N N N 0 -7.774 -1.154 -0.062
38 H24 H H24 N N N 0 -7.149 0.118 -2.096
39 H25 H H25 N N N 0 -4.839 0.991 -2.318
40 H26 H H26 N N N 0 -4.855 -0.789 -2.343
41 H27 H H27 N N N 0 -6.53 2.236 -0.965
42 H28 H H28 N N N 0 -7.751 1.344 -0.026
43 H29 H H29 N N N 0 -3.652 1.29 1.197
44 H3 H H3 N N N 0 2.399 -5.552 0.287
45 H30 H H30 N N N 0 -4.136 2.205 -0.251
46 H31 H H31 N N N 0 -7.071 0.06 2.006
47 H32 H H32 N N N 0 -5.366 0.037 2.515
48 H33 H H33 N N N 0 -5.946 2.197 1.444
49 H4 H H4 N N N 0 5.749 0.0030 -0.649
50 H5 H H5 N N N 0 0.385 -0.891 1.524
51 H6 H H6 N N N 0 0.401 0.889 1.549
52 H7 H H7 N N N 0 -0.119 0.928 -0.875
53 H8 H H8 N N N 0 -0.135 -0.852 -0.9
54 H9 H H9 N N N 0 -1.911 0.812 0.763
55 N1 N N1 N N N 0 3.97 -3.614 -0.157
56 N2 N N2 N N N 0 2.055 -2.394 0.452
57 N3 N N3 N N N 0 1.967 -4.696 0.438
58 N4 N N4 N N N 0 -1.727 0.038 0.143
59 N5 N N5 N Y N 0 4.437 2.528 -0.205
60 N6 N N6 N N N 0 3.324 4.657 0.171
61 N7 N N7 N Y N 0 2.342 2.501 0.44
62 O1 O O1 N N N 0 5.862 -2.556 -0.724



0UX : Chemical Bonds

Total Number of Bonds: 67
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 C16 C17 C C sing 1.53 N N
2 C16 C22 C C sing 1.53 N N
3 C16 C15 C C sing 1.53 N N
4 C17 C18 C C sing 1.53 N N
5 C13 N6 C N sing 1.46 N N
6 C22 C23 C C sing 1.53 N N
7 C15 C14 C C sing 1.53 N N
8 N6 C12 N C sing 1.38 N N
9 C18 C20 C C sing 1.53 N N
10 C18 C19 C C sing 1.53 N N
11 C23 C20 C C sing 1.53 N N
12 C23 C21 C C sing 1.53 N N
13 C14 C19 C C sing 1.53 N N
14 C14 C21 C C sing 1.53 N N
15 C14 C11 C C sing 1.53 N N
16 C12 N7 C N doub 1.31 N Y
17 C12 N5 C N sing 1.36 N Y
18 N4 C11 N C sing 1.47 N N
19 N4 C10 N C sing 1.47 N N
20 N7 C7 N C sing 1.36 N Y
21 N5 C6 N C sing 1.39 N Y
22 C10 C9 C C sing 1.53 N N
23 C7 C6 C C doub 1.41 N Y
24 C7 C8 C C sing 1.4 N Y
25 C9 C8 C C sing 1.51 N N
26 C6 C5 C C sing 1.38 N Y
27 C8 C3 C C doub 1.39 N Y
28 C5 C2 C C doub 1.39 N Y
29 C3 C2 C C sing 1.42 N Y
30 C3 N2 C N sing 1.36 N N
31 C2 C1 C C sing 1.47 N N
32 N2 C4 N C doub 1.31 N N
33 C1 O1 C O doub 1.22 N N
34 C1 N1 C N sing 1.35 N N
35 C4 N1 C N sing 1.36 N N
36 C4 N3 C N sing 1.37 N N
37 N1 H1 N H sing 0.97 N N
38 N3 H2 N H sing 0.97 N N
39 N3 H3 N H sing 0.97 N N
40 C5 H4 C H sing 1.08 N N
41 C9 H5 C H sing 1.09 N N
42 C9 H6 C H sing 1.09 N N
43 C10 H7 C H sing 1.09 N N
44 C10 H8 C H sing 1.09 N N
45 N4 H9 N H sing 1.01 N N
46 C11 H11 C H sing 1.09 N N
47 C11 H12 C H sing 1.09 N N
48 N5 H13 N H sing 0.97 N N
49 N6 H14 N H sing 0.97 N N
50 C13 H15 C H sing 1.09 N N
51 C13 H16 C H sing 1.09 N N
52 C13 H17 C H sing 1.09 N N
53 C15 H19 C H sing 1.09 N N
54 C15 H20 C H sing 1.09 N N
55 C16 H21 C H sing 1.09 N N
56 C17 H22 C H sing 1.09 N N
57 C17 H23 C H sing 1.09 N N
58 C18 H24 C H sing 1.09 N N
59 C19 H25 C H sing 1.09 N N
60 C19 H26 C H sing 1.09 N N
61 C20 H27 C H sing 1.09 N N
62 C20 H28 C H sing 1.09 N N
63 C21 H29 C H sing 1.09 N N
64 C21 H30 C H sing 1.09 N N
65 C22 H31 C H sing 1.09 N N
66 C22 H32 C H sing 1.09 N N
67 C23 H33 C H sing 1.09 N N



0UX : Used in PDB Entries

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