Chemical Components in the PDB

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0EV : Summary

Code

0EV

One-letter code

X

Molecule name

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 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 4-[2-(cyclohexylmethylamino)ethyl]-2-(2-phenylethylamino)-3,7-dihydroimidazo[4,5-g]quinazolin-8-one

Formula

C26 H32 N6 O

Formal charge

0

Molecular weight

444.572 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C3c4cc2nc(NCCc1ccccc1)nc2c(c4N=CN3)CCNCC5CCCCC5
SMILES CACTVS 3.370 O=C1NC=Nc2c(CCNCC3CCCCC3)c4[nH]c(NCCc5ccccc5)nc4cc12
SMILES OpenEye OEToolkits 1.7.6 c1ccc(cc1)CCNc2[nH]c3c(n2)cc4c(c3CCNCC5CCCCC5)N=CNC4=O
Canonical SMILES CACTVS 3.370 O=C1NC=Nc2c(CCNCC3CCCCC3)c4[nH]c(NCCc5ccccc5)nc4cc12
Canonical SMILES OpenEye OEToolkits 1.7.6 c1ccc(cc1)CCNc2[nH]c3c(n2)cc4c(c3CCNCC5CCCCC5)N=CNC4=O

IUPAC InChI

InChI=1S/C26H32N6O/c33-25-21-15-22-24(32-26(31-22)28-14-11-18-7-3-1-4-8-18)20(23(21)29-17-30-25)12-13-27-16-19-9-5-2-6-10-19/h1,3-4,7-8,15,17,19,27H,2,5-6,9-14,16H2,(H2,28,31,32)(H,29,30,33)

IUPAC InChI key

WJSLFMAXPWEECW-UHFFFAOYSA-N
0EV

wwPDB Information

Atom count

65 (33 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2012-08-09

Last modified at

2013-08-30

Status

Released

Obsoleted

Not Assigned



0EV : Atoms of Molecule

Total Number of Atoms: 65
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 -0.547 3.836 0.716
2 N1 N N1 N N N 0 -0.806 2.895 -0.381
3 C2 C C2 N N N 0 -1.404 1.651 0.123
4 C3 C C3 N N N 0 -1.658 0.697 -1.046
5 C4 C C4 N Y N 0 -2.271 -0.579 -0.529
6 C5 C C5 N Y N 0 -3.654 -0.701 -0.433
7 N2 N N2 N N N 0 -4.48 0.314 -0.799
8 C6 C C6 N N N 0 -5.77 0.207 -0.712
9 N3 N N3 N N N 0 -6.399 -0.91 -0.257
10 C7 C C7 N N N 0 -5.687 -1.99 0.139
11 C8 C C8 N Y N 0 -4.222 -1.905 0.054
12 C9 C C9 N Y N 0 -3.407 -2.963 0.437
13 C10 C C10 N Y N 0 -2.024 -2.832 0.339
14 C11 C C11 N Y N 0 -1.462 -1.636 -0.153
15 N4 N N4 N Y N 0 -0.09 -1.819 -0.127
16 C12 C C12 N Y N 0 0.144 -3.074 0.361
17 N5 N N5 N Y N 0 -0.991 -3.669 0.628
18 N6 N N6 N N N 0 1.391 -3.633 0.54
19 C13 C C13 N N N 0 2.593 -2.869 0.197
20 O1 O O1 N N N 0 -6.239 -2.996 0.548
21 H1 H H1 N N N 0 -1.485 4.077 1.217
22 H2 H H2 N N N 0 0.14 3.383 1.43
23 H3 H H3 N N N 0 -1.389 3.315 -1.089
24 H5 H H5 N N N 0 -0.722 1.182 0.833
25 H6 H H6 N N N 0 -2.347 1.876 0.62
26 H7 H H7 N N N 0 -2.339 1.166 -1.756
27 H8 H H8 N N N 0 -0.715 0.471 -1.543
28 H9 H H9 N N N 0 -6.376 1.047 -1.017
29 H10 H H10 N N N 0 -7.368 -0.932 -0.215
30 H11 H H11 N N N 0 -3.842 -3.879 0.808
31 H12 H H12 N N N 0 0.581 -1.176 -0.404
32 H14 H H14 N N N 0 1.473 -4.533 0.892
33 H15 H H15 N N N 0 2.569 -2.61 -0.862
34 H16 H H16 N N N 0 2.625 -1.957 0.793
35 C14 C C14 N N N 0 0.074 5.117 0.153
36 C15 C C15 N N N 0 0.228 6.145 1.276
37 C16 C C16 N N N 0 0.849 7.425 0.713
38 C17 C C17 N N N 0 2.223 7.107 0.12
39 C18 C C18 N N N 0 2.069 6.079 -1.003
40 C19 C C19 N N N 0 1.448 4.799 -0.44
41 C20 C C20 N N N 0 3.835 -3.713 0.488
42 C21 C C21 N Y N 0 5.071 -2.927 0.135
43 C22 C C22 N Y N 0 5.676 -2.126 1.086
44 C23 C C23 N Y N 0 6.81 -1.405 0.762
45 C24 C C24 N Y N 0 7.339 -1.484 -0.512
46 C25 C C25 N Y N 0 6.734 -2.285 -1.463
47 C26 C C26 N Y N 0 5.603 -3.01 -1.138
48 H4 H H4 N N N 0 -0.573 5.523 -0.624
49 H13 H H13 N N N 0 -0.751 6.371 1.699
50 H17 H H17 N N N 0 0.875 5.739 2.054
51 H18 H H18 N N N 0 0.202 7.831 -0.065
52 H19 H H19 N N N 0 0.959 8.157 1.513
53 H20 H H20 N N N 0 2.665 8.019 -0.281
54 H21 H H21 N N N 0 2.87 6.701 0.898
55 H22 H H22 N N N 0 1.422 6.485 -1.781
56 H23 H H23 N N N 0 3.047 5.853 -1.425
57 H24 H H24 N N N 0 2.094 4.393 0.338
58 H25 H H25 N N N 0 1.337 4.067 -1.24
59 H26 H H26 N N N 0 3.859 -3.971 1.547
60 H27 H H27 N N N 0 3.802 -4.625 -0.108
61 H28 H H28 N N N 0 5.262 -2.064 2.082
62 H29 H H29 N N N 0 7.282 -0.779 1.505
63 H30 H H30 N N N 0 8.224 -0.919 -0.765
64 H31 H H31 N N N 0 7.148 -2.346 -2.459
65 H32 H H32 N N N 0 5.131 -3.636 -1.881



0EV : Chemical Bonds

Total Number of Bonds: 69
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 C13 N6 C N sing 1.464974 N N
2 N6 C12 N C sing 1.3782347 N N
3 C12 N4 C N sing 1.3667206 N Y
4 C12 N5 C N doub 1.3090222 N Y
5 N1 C1 N C sing 1.4683225 N N
6 N1 C2 N C sing 1.4694067 N N
7 N4 C11 N C sing 1.3843948 N Y
8 N5 C10 N C sing 1.3605804 N Y
9 C2 C3 C C sing 1.5300957 N N
10 C11 C10 C C doub 1.4100795 N Y
11 C11 C4 C C sing 1.3831507 N Y
12 C3 C4 C C sing 1.5070614 N N
13 C10 C9 C C sing 1.3926429 N Y
14 C4 C5 C C doub 1.3916857 N Y
15 C9 C8 C C doub 1.3893445 N Y
16 C5 C8 C C sing 1.4175363 N Y
17 C5 N2 C N sing 1.358844 N N
18 C8 C7 C C sing 1.4699235 N N
19 N2 C6 N C doub 1.2973504 N N
20 C7 O1 C O doub 1.218204 N N
21 C7 N3 C N sing 1.3528341 N N
22 C6 N3 C N sing 1.3602775 N N
23 C1 H1 C H sing 1.0903789 N N
24 C1 H2 C H sing 1.0894834 N N
25 N1 H3 N H sing 1.0087383 N N
26 C2 H5 C H sing 1.0904976 N N
27 C2 H6 C H sing 1.0894417 N N
28 C3 H7 C H sing 1.0898725 N N
29 C3 H8 C H sing 1.0896486 N N
30 C6 H9 C H sing 1.0797504 N N
31 N3 H10 N H sing 0.9701593 N N
32 C9 H11 C H sing 1.0797787 N N
33 N4 H12 N H sing 0.969752 N N
34 N6 H14 N H sing 0.9698598 N N
35 C13 H15 C H sing 1.090476 N N
36 C13 H16 C H sing 1.0899467 N N
37 C1 C14 C C sing 1.5308726 N N
38 C14 C15 C C sing 1.5302383 N N
39 C15 C16 C C sing 1.530036 N N
40 C16 C17 C C sing 1.529918 N N
41 C17 C18 C C sing 1.5302383 N N
42 C18 C19 C C sing 1.530036 N N
43 C19 C14 C C sing 1.529918 N N
44 C13 C20 C C sing 1.5295689 N N
45 C20 C21 C C sing 1.5066854 N N
46 C21 C22 C C sing 1.3827606 N Y
47 C22 C23 C C doub 1.3823072 N Y
48 C23 C24 C C sing 1.3817228 N Y
49 C24 C25 C C doub 1.3827606 N Y
50 C25 C26 C C sing 1.3821762 N Y
51 C26 C21 C C doub 1.3821874 N Y
52 C14 H4 C H sing 1.0895752 N N
53 C15 H13 C H sing 1.0901587 N N
54 C15 H17 C H sing 1.0902885 N N
55 C16 H18 C H sing 1.0902885 N N
56 C16 H19 C H sing 1.0899192 N N
57 C17 H20 C H sing 1.0899124 N N
58 C17 H21 C H sing 1.0902885 N N
59 C18 H22 C H sing 1.0902885 N N
60 C18 H23 C H sing 1.0888728 N N
61 C19 H24 C H sing 1.0896953 N N
62 C19 H25 C H sing 1.0900207 N N
63 C20 H26 C H sing 1.0902389 N N
64 C20 H27 C H sing 1.0899765 N N
65 C22 H28 C H sing 1.0803962 N N
66 C23 H29 C H sing 1.0801431 N N
67 C24 H30 C H sing 1.0800273 N N
68 C25 H31 C H sing 1.0803393 N N
69 C26 H32 C H sing 1.0801431 N N



0EV : Used in PDB Entries

Total Number of PDB Entries: 1
Ligand Code PDB Entry ID Type Total Distinct
0EV 4gh3 Open in New Window Bound ligand 1 1