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0UX : Summary
Code
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0UX
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One-letter code
|
X
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Molecule name
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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
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Systematic names
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Formula
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C23 H31 N7 O
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Formal charge
|
0
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Molecular weight
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421.539 Da
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SMILES
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Type | Program | Version | Descriptor |
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 |
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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 |
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wwPDB Information |
Atom count
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62 (31 without Hydrogen)
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Polymer type
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Bound ligand
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Type description
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NON-POLYMER
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Type code
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HETAIN
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Is modified
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No
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Standard parent
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Not Assigned
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Defined at
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2012-06-25
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Last modified at
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2013-07-19
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Status
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Released
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Obsoleted
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Not Assigned
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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 |
N1 |
N |
N1 |
N |
N |
N |
0 |
3.97 |
-3.614 |
-0.157 |
2 |
C1 |
C |
C1 |
N |
N |
N |
0 |
4.7 |
-2.494 |
-0.365 |
3 |
O1 |
O |
O1 |
N |
N |
N |
0 |
5.862 |
-2.556 |
-0.724 |
4 |
C2 |
C |
C2 |
N |
Y |
N |
0 |
4.041 |
-1.201 |
-0.142 |
5 |
C3 |
C |
C3 |
N |
Y |
N |
0 |
2.687 |
-1.205 |
0.275 |
6 |
N2 |
N |
N2 |
N |
N |
N |
0 |
2.055 |
-2.394 |
0.452 |
7 |
C4 |
C |
C4 |
N |
N |
N |
0 |
2.667 |
-3.531 |
0.24 |
8 |
N3 |
N |
N3 |
N |
N |
N |
0 |
1.967 |
-4.696 |
0.438 |
9 |
C5 |
C |
C5 |
N |
Y |
N |
0 |
4.717 |
0.003 |
-0.331 |
10 |
C6 |
C |
C6 |
N |
Y |
N |
0 |
4.058 |
1.195 |
-0.109 |
11 |
C7 |
C |
C7 |
N |
Y |
N |
0 |
2.71 |
1.202 |
0.306 |
12 |
C8 |
C |
C8 |
N |
Y |
N |
0 |
2.029 |
-0.001 |
0.495 |
13 |
C9 |
C |
C9 |
N |
N |
N |
0 |
0.589 |
0.006 |
0.939 |
14 |
C10 |
C |
C10 |
N |
N |
N |
0 |
-0.323 |
0.032 |
-0.29 |
15 |
N4 |
N |
N4 |
N |
N |
N |
0 |
-1.727 |
0.038 |
0.143 |
16 |
C11 |
C |
C11 |
N |
N |
N |
0 |
-2.633 |
0.062 |
-1.013 |
17 |
N5 |
N |
N5 |
N |
Y |
N |
0 |
4.437 |
2.528 |
-0.205 |
18 |
C12 |
C |
C12 |
N |
Y |
N |
0 |
3.353 |
3.281 |
0.141 |
19 |
N6 |
N |
N6 |
N |
N |
N |
0 |
3.324 |
4.657 |
0.171 |
20 |
C13 |
C |
C13 |
N |
N |
N |
0 |
4.521 |
5.422 |
-0.186 |
21 |
N7 |
N |
N7 |
N |
Y |
N |
0 |
2.342 |
2.501 |
0.44 |
22 |
C14 |
C |
C14 |
N |
N |
N |
0 |
-4.083 |
0.069 |
-0.524 |
23 |
C15 |
C |
C15 |
N |
N |
N |
0 |
-4.347 |
-1.19 |
0.305 |
24 |
C16 |
C |
C16 |
N |
N |
N |
0 |
-5.797 |
-1.184 |
0.794 |
25 |
C17 |
C |
C17 |
N |
N |
N |
0 |
-6.741 |
-1.158 |
-0.41 |
26 |
C18 |
C |
C18 |
N |
N |
N |
0 |
-6.477 |
0.1 |
-1.239 |
27 |
C19 |
C |
C19 |
N |
N |
N |
0 |
-5.027 |
0.094 |
-1.728 |
28 |
C20 |
C |
C20 |
N |
N |
N |
0 |
-6.718 |
1.34 |
-0.375 |
29 |
C21 |
C |
C21 |
N |
N |
N |
0 |
-4.325 |
1.308 |
0.34 |
30 |
C22 |
C |
C22 |
N |
N |
N |
0 |
-6.038 |
0.056 |
1.658 |
31 |
H3 |
H |
H3 |
N |
N |
N |
0 |
2.399 |
-5.552 |
0.287 |
32 |
C23 |
C |
C23 |
N |
N |
N |
0 |
-5.774 |
1.314 |
0.829 |
33 |
H1 |
H |
H1 |
N |
N |
N |
0 |
4.376 |
-4.484 |
-0.296 |
34 |
H2 |
H |
H2 |
N |
N |
N |
0 |
1.042 |
-4.664 |
0.727 |
35 |
H4 |
H |
H4 |
N |
N |
N |
0 |
5.749 |
0.003 |
-0.649 |
36 |
H5 |
H |
H5 |
N |
N |
N |
0 |
0.385 |
-0.891 |
1.524 |
37 |
H6 |
H |
H6 |
N |
N |
N |
0 |
0.401 |
0.889 |
1.549 |
38 |
H7 |
H |
H7 |
N |
N |
N |
0 |
-0.119 |
0.928 |
-0.875 |
39 |
H8 |
H |
H8 |
N |
N |
N |
0 |
-0.135 |
-0.852 |
-0.9 |
40 |
H9 |
H |
H9 |
N |
N |
N |
0 |
-1.911 |
0.812 |
0.763 |
41 |
H14 |
H |
H14 |
N |
N |
N |
0 |
2.512 |
5.12 |
0.429 |
42 |
H11 |
H |
H11 |
N |
N |
N |
0 |
-2.445 |
0.959 |
-1.604 |
43 |
H12 |
H |
H12 |
N |
N |
N |
0 |
-2.461 |
-0.821 |
-1.628 |
44 |
H13 |
H |
H13 |
N |
N |
N |
0 |
5.309 |
2.861 |
-0.468 |
45 |
H15 |
H |
H15 |
N |
N |
N |
0 |
5.335 |
5.161 |
0.49 |
46 |
H16 |
H |
H16 |
N |
N |
N |
0 |
4.811 |
5.187 |
-1.211 |
47 |
H17 |
H |
H17 |
N |
N |
N |
0 |
4.309 |
6.488 |
-0.104 |
48 |
H19 |
H |
H19 |
N |
N |
N |
0 |
-4.175 |
-2.073 |
-0.311 |
49 |
H20 |
H |
H20 |
N |
N |
N |
0 |
-3.674 |
-1.208 |
1.162 |
50 |
H21 |
H |
H21 |
N |
N |
N |
0 |
-5.985 |
-2.081 |
1.384 |
51 |
H22 |
H |
H22 |
N |
N |
N |
0 |
-6.569 |
-2.042 |
-1.025 |
52 |
H23 |
H |
H23 |
N |
N |
N |
0 |
-7.774 |
-1.154 |
-0.062 |
53 |
H24 |
H |
H24 |
N |
N |
N |
0 |
-7.149 |
0.118 |
-2.096 |
54 |
H25 |
H |
H25 |
N |
N |
N |
0 |
-4.839 |
0.991 |
-2.318 |
55 |
H26 |
H |
H26 |
N |
N |
N |
0 |
-4.855 |
-0.789 |
-2.343 |
56 |
H27 |
H |
H27 |
N |
N |
N |
0 |
-6.53 |
2.236 |
-0.965 |
57 |
H28 |
H |
H28 |
N |
N |
N |
0 |
-7.751 |
1.344 |
-0.026 |
58 |
H29 |
H |
H29 |
N |
N |
N |
0 |
-3.652 |
1.29 |
1.197 |
59 |
H31 |
H |
H31 |
N |
N |
N |
0 |
-7.071 |
0.06 |
2.006 |
60 |
H30 |
H |
H30 |
N |
N |
N |
0 |
-4.136 |
2.205 |
-0.251 |
61 |
H32 |
H |
H32 |
N |
N |
N |
0 |
-5.366 |
0.037 |
2.515 |
62 |
H33 |
H |
H33 |
N |
N |
N |
0 |
-5.946 |
2.197 |
1.444 |
0UX : Chemical Bonds
Total Number of Bonds: 67
0UX : Used in PDB Entries
Total Number of PDB Entries: 1
Ligand Code |
PDB Entry ID |
Type |
Total |
Distinct |
0UX |
4fps |
Bound ligand
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1 |
1 |
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