Chemical Components in the PDB

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0EX : Summary

Code

0EX

One-letter code

X

Molecule name

6-amino-4-[2-(benzylamino)ethyl]-2-[(2-phenylethyl)amino]-1,7-dihydro-8H-imidazo[4,5-g]quinazolin-8-one

Systematic names

ProgramVersionName
ACDLabs 12.01 6-amino-4-[2-(benzylamino)ethyl]-2-[(2-phenylethyl)amino]-1,7-dihydro-8H-imidazo[4,5-g]quinazolin-8-one
OpenEye OEToolkits 1.7.6 6-azanyl-2-(2-phenylethylamino)-4-[2-[(phenylmethyl)amino]ethyl]-1,7-dihydroimidazo[4,5-g]quinazolin-8-one

Formula

C26 H27 N7 O

Formal charge

0

Molecular weight

453.539 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C2c3cc1nc(nc1c(c3N=C(N)N2)CCNCc4ccccc4)NCCc5ccccc5
SMILES CACTVS 3.370 NC1=Nc2c(CCNCc3ccccc3)c4nc(NCCc5ccccc5)[nH]c4cc2C(=O)N1
SMILES OpenEye OEToolkits 1.7.6 c1ccc(cc1)CCNc2[nH]c3cc4c(c(c3n2)CCNCc5ccccc5)N=C(NC4=O)N
Canonical SMILES CACTVS 3.370 NC1=Nc2c(CCNCc3ccccc3)c4nc(NCCc5ccccc5)[nH]c4cc2C(=O)N1
Canonical SMILES OpenEye OEToolkits 1.7.6 c1ccc(cc1)CCNc2[nH]c3cc4c(c(c3n2)CCNCc5ccccc5)N=C(NC4=O)N

IUPAC InChI

InChI=1S/C26H27N7O/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/h1-10,15,28H,11-14,16H2,(H2,29,30,32)(H3,27,31,33,34)

IUPAC InChI key

YCQZLEKKVPSANH-UHFFFAOYSA-N
0EX

wwPDB Information

Atom count

61 (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



0EX : Atoms of Molecule

Total Number of Atoms: 61
Record Atom Name Symbol PDB Name Stereochemistry Is Aromatic Is Leaving Atom Charge X-Coordinate Y-Coordinate Z-Coordinate
1 N1 N N1 N Y N 0 2.404 1.045 0.027
2 C3 C C3 N Y N 0 1.206 1.748 0.043
3 C2 C C2 N Y N 0 0.871 3.057 -0.235
4 C4 C C4 N Y N 0 -0.457 3.466 -0.123
5 C5 C C5 N Y N 0 -1.459 2.544 0.273
6 C6 C C6 N Y N 0 -1.114 1.227 0.551
7 C7 C C7 N N N 0 -2.171 0.24 0.972
8 C8 C C8 N N N 0 -2.753 -0.444 -0.267
9 N2 N N2 N N N 0 -3.784 -1.407 0.144
10 C9 C C9 N N N 0 -4.365 -2.085 -1.022
11 C10 C C10 N Y N 0 -5.417 -3.062 -0.563
12 C11 C C11 N Y N 0 -6.731 -2.653 -0.435
13 C12 C C12 N Y N 0 -7.695 -3.549 -0.013
14 C13 C C13 N Y N 0 -7.345 -4.854 0.282
15 C14 C C14 N Y N 0 -6.031 -5.262 0.153
16 C15 C C15 N Y N 0 -5.068 -4.368 -0.275
17 C16 C C16 N Y N 0 0.216 0.824 0.438
18 N3 N N3 N Y N 0 0.841 -0.365 0.638
19 C17 C C17 N Y N 0 2.122 -0.239 0.393
20 N4 N N4 N N N 0 3.049 -1.252 0.497
21 C1 C C1 N N N 0 4.458 -0.989 0.194
22 N5 N N5 N N N 0 -2.744 2.972 0.373
23 C18 C C18 N N N 0 -3.074 4.21 0.112
24 N6 N N6 N N N 0 -4.393 4.575 0.234
25 N7 N N7 N N N 0 -2.171 5.159 -0.274
26 C19 C C19 N N N 0 -0.861 4.848 -0.408
27 O1 O O1 N N N 0 -0.047 5.685 -0.752
28 H1 H H1 N N N 0 3.277 1.399 -0.204
29 H2 H H2 N N N 0 1.633 3.761 -0.536
30 H3 H H3 N N N 0 -1.728 -0.51 1.627
31 H4 H H4 N N N 0 -2.966 0.764 1.504
32 H5 H H5 N N N 0 -3.196 0.306 -0.922
33 H6 H H6 N N N 0 -1.958 -0.968 -0.799
34 H7 H H7 N N N 0 -4.499 -0.957 0.695
35 H9 H H9 N N N 0 -4.82 -1.346 -1.683
36 H10 H H10 N N N 0 -3.582 -2.619 -1.56
37 H11 H H11 N N N 0 -7.005 -1.634 -0.664
38 H12 H H12 N N N 0 -8.722 -3.23 0.088
39 H13 H H13 N N N 0 -8.098 -5.554 0.612
40 H14 H H14 N N N 0 -5.757 -6.281 0.384
41 H15 H H15 N N N 0 -4.041 -4.687 -0.375
42 H17 H H17 N N N 0 2.769 -2.139 0.771
43 H18 H H18 N N N 0 4.551 -0.652 -0.838
44 H19 H H19 N N N 0 4.836 -0.217 0.864
45 H21 H H21 N N N 0 -5.054 3.919 0.507
46 H22 H H22 N N N 0 -4.663 5.487 0.047
47 H23 H H23 N N N 0 -2.471 6.063 -0.454
48 C20 C C20 N N N 0 5.269 -2.273 0.387
49 C21 C C21 N Y N 0 6.718 -2.002 0.076
50 C22 C C22 N Y N 0 7.574 -1.586 1.078
51 C23 C C23 N Y N 0 8.904 -1.338 0.793
52 C24 C C24 N Y N 0 9.378 -1.507 -0.495
53 C25 C C25 N Y N 0 8.522 -1.925 -1.497
54 C26 C C26 N Y N 0 7.193 -2.177 -1.21
55 H8 H H8 N N N 0 5.175 -2.61 1.42
56 H16 H H16 N N N 0 4.891 -3.045 -0.283
57 H20 H H20 N N N 0 7.204 -1.453 2.084
58 H24 H H24 N N N 0 9.573 -1.012 1.576
59 H25 H H25 N N N 0 10.417 -1.313 -0.718
60 H26 H H26 N N N 0 8.892 -2.057 -2.503
61 H27 H H27 N N N 0 6.525 -2.503 -1.993



0EX : Chemical Bonds

Total Number of Bonds: 65
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 C1 N4 C N sing 1.4650116 N N
2 C14 C13 C C doub 1.3819193 N Y
3 C14 C15 C C sing 1.3819512 N Y
4 C13 C12 C C sing 1.3829497 N Y
5 C15 C10 C C doub 1.3821653 N Y
6 N4 C17 N C sing 1.3770672 N N
7 C12 C11 C C doub 1.3820984 N Y
8 C10 C11 C C sing 1.3821219 N Y
9 C10 C9 C C sing 1.507287 N N
10 C17 N3 C N doub 1.3102908 N Y
11 C17 N1 C N sing 1.364601 N Y
12 N2 C9 N C sing 1.4686052 N N
13 N2 C8 N C sing 1.469439 N N
14 N3 C16 N C sing 1.358067 N Y
15 N1 C3 N C sing 1.3891252 N Y
16 C8 C7 C C sing 1.5302618 N N
17 C16 C3 C C doub 1.4106385 N Y
18 C16 C6 C C sing 1.394302 N Y
19 C7 C6 C C sing 1.5062069 N N
20 C3 C2 C C sing 1.3794891 N Y
21 C6 C5 C C doub 1.3895316 N Y
22 C2 C4 C C doub 1.394062 N Y
23 C5 C4 C C sing 1.4180635 N Y
24 C5 N5 C N sing 1.3580902 N N
25 C4 C19 C C sing 1.4677756 N N
26 N5 C18 N C doub 1.3075416 N N
27 C19 O1 C O doub 1.2171693 N N
28 C19 N7 C N sing 1.353062 N N
29 C18 N7 C N sing 1.3656522 N N
30 C18 N6 C N sing 1.3739978 N N
31 N1 H1 N H sing 0.96995157 N N
32 C2 H2 C H sing 1.0802134 N N
33 C7 H3 C H sing 1.0898504 N N
34 C7 H4 C H sing 1.0906993 N N
35 C8 H5 C H sing 1.0898504 N N
36 C8 H6 C H sing 1.0906993 N N
37 N2 H7 N H sing 1.0086257 N N
38 C9 H9 C H sing 1.090902 N N
39 C9 H10 C H sing 1.0898114 N N
40 C11 H11 C H sing 1.0797583 N N
41 C12 H12 C H sing 1.0801347 N N
42 C13 H13 C H sing 1.0797727 N N
43 C14 H14 C H sing 1.0801842 N N
44 C15 H15 C H sing 1.0800416 N N
45 N4 H17 N H sing 0.9696623 N N
46 C1 H18 C H sing 1.0896064 N N
47 C1 H19 C H sing 1.0898477 N N
48 N6 H21 N H sing 0.9704566 N N
49 N6 H22 N H sing 0.9693364 N N
50 N7 H23 N H sing 0.96933794 N N
51 C1 C20 C C sing 1.5308906 N N
52 C20 C21 C C sing 1.5065733 N N
53 C21 C22 C C sing 1.3819537 N Y
54 C22 C23 C C doub 1.3826168 N Y
55 C23 C24 C C sing 1.3828163 N Y
56 C24 C25 C C doub 1.382557 N Y
57 C25 C26 C C sing 1.3827921 N Y
58 C26 C21 C C doub 1.3820442 N Y
59 C20 H8 C H sing 1.0906392 N N
60 C20 H16 C H sing 1.0898477 N N
61 C22 H20 C H sing 1.0801041 N N
62 C23 H24 C H sing 1.0802435 N N
63 C24 H25 C H sing 1.080225 N N
64 C25 H26 C H sing 1.0799814 N N
65 C26 H27 C H sing 1.0796244 N N



0EX : Used in PDB Entries

Total Number of PDB Entries: 1
Ligand Code PDB Entry ID Type Total Distinct
0EX 4gi4 Open in New Window Bound ligand 1 1