Chemical Components in the PDB

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0V2 : Summary

Code

0V2

One-letter code

X

Molecule name

6-amino-4-[2-({[trans-4-(biphenyl-4-ylethynyl)cyclohexyl]methyl}amino)ethyl]-2-(methylamino)-1,7-dihydro-8H-imidazo[4,5-g]quinazolin-8-one

Systematic names

ProgramVersionName
ACDLabs 12.01 6-amino-4-[2-({[trans-4-(biphenyl-4-ylethynyl)cyclohexyl]methyl}amino)ethyl]-2-(methylamino)-1,7-dihydro-8H-imidazo[4,5-g]quinazolin-8-one
OpenEye OEToolkits 1.7.6 6-azanyl-2-(methylamino)-4-[2-[[4-[2-(4-phenylphenyl)ethynyl]cyclohexyl]methylamino]ethyl]-1,7-dihydroimidazo[4,5-g]quinazolin-8-one

Formula

C33 H35 N7 O

Formal charge

0

Molecular weight

545.677 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C2c3cc1nc(nc1c(c3N=C(N)N2)CCNCC6CCC(C#Cc5ccc(c4ccccc4)cc5)CC6)NC
SMILES CACTVS 3.370 CNc1[nH]c2cc3C(=O)NC(=Nc3c(CCNC[CH]4CC[CH](CC4)C#Cc5ccc(cc5)c6ccccc6)c2n1)N
SMILES OpenEye OEToolkits 1.7.6 CNc1[nH]c2cc3c(c(c2n1)CCNCC4CCC(CC4)C#Cc5ccc(cc5)c6ccccc6)N=C(NC3=O)N
Canonical SMILES CACTVS 3.370 CNc1[nH]c2cc3C(=O)NC(=Nc3c(CCNC[C@@H]4CC[C@H](CC4)C#Cc5ccc(cc5)c6ccccc6)c2n1)N
Canonical SMILES OpenEye OEToolkits 1.7.6 CNc1[nH]c2cc3c(c(c2n1)CCNCC4CCC(CC4)C#Cc5ccc(cc5)c6ccccc6)N=C(NC3=O)N

IUPAC InChI

InChI=1S/C33H35N7O/c1-35-33-37-28-19-27-29(38-32(34)40-31(27)41)26(30(28)39-33)17-18-36-20-23-11-9-21(10-12-23)7-8-22-13-15-25(16-14-22)24-5-3-2-4-6-24/h2-6,13-16,19,21,23,36H,9-12,17-18,20H2,1H3,(H2,35,37,39)(H3,34,38,40,41)/t21-,23-

IUPAC InChI key

MEAOCIHCGKYHPF-AFARHQOCSA-N
0V2

wwPDB Information

Atom count

76 (41 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2012-06-27

Last modified at

2013-07-19

Status

Released

Obsoleted

Not Assigned



0V2 : Atoms of Molecule

Total Number of Atoms: 76
Record Atom Name Symbol PDB Name Stereochemistry Is Aromatic Is Leaving Atom Charge X-Coordinate Y-Coordinate Z-Coordinate
1 C1 C C1 N Y N 0 6.363 1.201 0.431
2 C10 C C10 N N N 0 -4.367 0.319 -0.994
3 C11 C C11 N N N 0 -5.51 0.25 -0.735
4 C12 C C12 N Y N 0 -6.904 0.166 -0.42
5 C13 C C13 N Y N 0 -7.554 1.252 0.17
6 C14 C C14 N Y N 0 -8.895 1.171 0.473
7 C15 C C15 N Y N 0 -9.604 0.0030 0.191
8 C16 C C16 N Y N 0 -8.956 -1.082 -0.399
9 C17 C C17 N Y N 0 -7.617 -1.0 -0.708
10 C18 C C18 N Y N 0 -11.048 -0.084 0.517
11 C19 C C19 N Y N 0 -11.76 -1.249 0.237
12 C2 C C2 N Y N 0 5.766 -0.038 0.633
13 C20 C C20 N Y N 0 -13.103 -1.325 0.543
14 C21 C C21 N Y N 0 -13.743 -0.247 1.129
15 C22 C C22 N Y N 0 -13.042 0.912 1.409
16 C23 C C23 N Y N 0 -11.697 0.997 1.112
17 C24 C C24 N N N 0 -2.136 0.661 -0.038
18 C25 C C25 N N N 0 -0.646 0.751 -0.374
19 C26 C C26 N Y N 0 6.54 -1.196 0.564
20 C27 C C27 N Y N 0 7.922 -1.11 0.289
21 C28 C C28 N Y N 0 7.331 -3.23 0.552
22 C29 C C29 N N N 0 8.665 -5.295 0.438
23 C3 C C3 N N N 0 4.291 -0.129 0.925
24 C30 C C30 N Y N 0 8.521 0.116 0.087
25 C4 C C4 N N N 0 3.518 -0.259 -0.388
26 C40 C C40 N Y N 0 7.752 1.277 0.156
27 C41 C C41 N N N 0 8.344 2.603 -0.053
28 C42 C C42 N N N 0 6.196 3.518 0.3
29 C5 C C5 N N N 0 1.304 -0.474 -1.344
30 C6 C C6 N N N 0 -0.186 -0.563 -1.008
31 C7 C C7 N N N 0 -0.984 -0.819 -2.288
32 C8 C C8 N N N 0 -2.474 -0.909 -1.951
33 C9 C C9 N N N 0 -2.934 0.405 -1.318
34 H10 H H10 N N N 0 -0.352 -1.382 -0.307
35 H11 H H11 N N N 0 -0.819 -0.0010 -2.989
36 H12 H H12 N N N 0 -0.656 -1.756 -2.739
37 H13 H H13 N N N 0 -3.042 -1.092 -2.863
38 H14 H H14 N N N 0 -2.639 -1.727 -1.25
39 H15 H H15 N N N 0 -2.768 1.224 -2.019
40 H16 H H16 N N N 0 -9.397 2.01 0.93
41 H17 H H17 N N N 0 -2.464 1.598 0.414
42 H18 H H18 N N N 0 -2.301 -0.157 0.663
43 H19 H H19 N N N 0 -0.078 0.933 0.538
44 H2 H H2 N N N 0 4.097 -1.002 1.549
45 H20 H H20 N N N 0 -0.481 1.569 -1.075
46 H21 H H21 N N N 0 9.309 -2.697 0.13
47 H22 H H22 N N N 0 6.587 -5.111 0.828
48 H23 H H23 N N N 0 9.046 -5.076 -0.56
49 H24 H H24 N N N 0 9.384 -4.954 1.183
50 H25 H H25 N N N 0 8.516 -6.37 0.542
51 H26 H H26 N N N 0 -11.261 -2.091 -0.221
52 H27 H H27 N N N 0 9.578 0.176 -0.123
53 H28 H H28 N N N 0 5.793 5.516 0.237
54 H29 H H29 N N N 0 4.458 4.551 0.565
55 H3 H H3 N N N 0 3.968 0.77 1.45
56 H30 H H30 N N N 0 -9.506 -1.986 -0.616
57 H31 H H31 N N N 0 -7.115 -1.841 -1.165
58 H32 H H32 N N N 0 -13.656 -2.227 0.326
59 H33 H H33 N N N 0 -14.795 -0.311 1.367
60 H34 H H34 N N N 0 -13.547 1.75 1.866
61 H35 H H35 N N N 0 -11.151 1.902 1.332
62 H351 H H351 N N N 0 7.885 4.568 -0.101
63 H4 H H4 N N N 0 3.711 0.614 -1.012
64 H5 H H5 N N N 0 3.841 -1.158 -0.913
65 H6 H H6 N N N 0 1.882 -1.112 0.526
66 H7 H H7 N N N 0 -7.005 2.156 0.39
67 H8 H H8 N N N 0 1.482 0.398 -1.974
68 H9 H H9 N N N 0 1.611 -1.375 -1.875
69 N1 N N1 N N N 0 5.64 2.349 0.49
70 N2 N N2 N N N 0 2.079 -0.348 -0.103
71 N3 N N3 N Y N 0 8.395 -2.416 0.289
72 N4 N N4 N N N 0 7.39 -4.603 0.637
73 N5 N N5 N Y N 0 6.246 -2.513 0.713
74 N6 N N6 N N N 0 7.525 3.677 0.031
75 N7 N N7 N N N 0 5.405 4.638 0.375
76 O1 O O1 N N N 0 9.531 2.733 -0.293



0V2 : Chemical Bonds

Total Number of Bonds: 81
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 N1 C1 N C sing 1.3579816 N N
2 C1 C2 C C sing 1.3900841 N Y
3 C2 C3 C C sing 1.5063765 N N
4 C2 C26 C C doub 1.3945612 N Y
5 C3 C4 C C sing 1.5291821 N N
6 C3 H2 C H sing 1.0904775 N N
7 C3 H3 C H sing 1.0900252 N N
8 C4 N2 C N sing 1.4696486 N N
9 C4 H4 C H sing 1.0903 N N
10 C4 H5 C H sing 1.0900252 N N
11 N2 H6 N H sing 1.0090322 N N
12 C5 N2 C N sing 1.4685305 N N
13 C5 C6 C C sing 1.5300056 N N
14 C5 H8 C H sing 1.0903981 N N
15 C5 H9 C H sing 1.0899591 N N
16 C6 C7 C C sing 1.5299478 N N
17 C6 H10 C H sing 1.090742 N N
18 C7 C8 C C sing 1.5302839 N N
19 C7 H11 C H sing 1.0898395 N N
20 C7 H12 C H sing 1.0903916 N N
21 C8 H13 C H sing 1.0898886 N N
22 C8 H14 C H sing 1.0898395 N N
23 C9 C8 C C sing 1.5293413 N N
24 C9 H15 C H sing 1.090742 N N
25 C9 C10 C C sing 1.4716865 N N
26 C24 C9 C C sing 1.5299478 N N
27 C24 H17 C H sing 1.0908056 N N
28 C24 H18 C H sing 1.0898395 N N
29 C25 C6 C C sing 1.5297556 N N
30 C25 C24 C C sing 1.5300641 N N
31 C25 H19 C H sing 1.0897211 N N
32 C25 H20 C H sing 1.0898395 N N
33 C26 N5 C N sing 1.3576177 N Y
34 C27 C26 C C sing 1.411717 N Y
35 C27 N3 C N sing 1.3890158 N Y
36 N3 C28 N C sing 1.365233 N Y
37 N3 H21 N H sing 0.96934927 N N
38 C28 N4 C N sing 1.3768933 N N
39 N4 C29 N C sing 1.4642712 N N
40 N4 H22 N H sing 0.96920276 N N
41 C29 H23 C H sing 1.0904706 N N
42 C29 H24 C H sing 1.0900766 N N
43 C29 H25 C H sing 1.0902486 N N
44 N5 C28 N C doub 1.3104331 N Y
45 C30 C27 C C doub 1.379377 N Y
46 C30 H27 C H sing 1.0793281 N N
47 C40 C1 C C doub 1.4179993 N Y
48 C40 C30 C C sing 1.3942894 N Y
49 C41 C40 C C sing 1.4671131 N N
50 O1 C41 O C doub 1.2179774 N N
51 N6 C42 N C sing 1.365241 N N
52 N6 C41 N C sing 1.3532528 N N
53 C42 N1 C N doub 1.3083566 N N
54 N7 C42 N C sing 1.3732101 N N
55 N7 H28 N H sing 0.9697794 N N
56 N7 H29 N H sing 0.9697825 N N
57 C10 C11 C C trip 1.1740063 N N
58 C11 C12 C C sing 1.4316134 N N
59 C12 C13 C C sing 1.3964226 N Y
60 C13 C14 C C doub 1.3771895 N Y
61 C13 H7 C H sing 1.0802857 N N
62 C14 C15 C C sing 1.3951448 N Y
63 C14 H16 C H sing 1.079247 N N
64 C15 C16 C C doub 1.3947147 N Y
65 C15 C18 C C sing 1.4828962 N N
66 C16 C17 C C sing 1.3766358 N Y
67 C16 H30 C H sing 1.0801874 N N
68 C17 C12 C C doub 1.3967351 N Y
69 C17 H31 C H sing 1.0808024 N N
70 C18 C19 C C sing 1.3937607 N Y
71 C19 C20 C C doub 1.3795148 N Y
72 C19 H26 C H sing 1.080615 N N
73 C20 C21 C C sing 1.3838642 N Y
74 C20 H32 C H sing 1.0800472 N N
75 C21 C22 C C doub 1.3831421 N Y
76 C21 H33 C H sing 1.0804832 N N
77 C22 C23 C C sing 1.3800213 N Y
78 C22 H34 C H sing 1.0798694 N N
79 C23 C18 C C doub 1.3941976 N Y
80 C23 H35 C H sing 1.0796022 N N
81 N6 H351 N H sing 0.9700026 N N



0V2 : Used in PDB Entries

Total Number of PDB Entries: 1
Ligand Code PDB Entry ID Type Total Distinct
0V2 4fr1 Open in New Window Bound ligand 1 1