|
AQ4 : Summary
Code
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AQ4
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One-letter code
|
X
|
Molecule name
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[6,7-BIS(2-METHOXY-ETHOXY)QUINAZOLINE-4-YL]-(3-ETHYNYLPHENYL)AMINE
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Systematic names
|
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Formula
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C22 H23 N3 O4
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Formal charge
|
0
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Molecular weight
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393.436 Da
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SMILES
|
Type | Program | Version | Descriptor |
SMILES
|
ACDLabs |
12.01 |
n2c1c(cc(OCCOC)c(OCCOC)c1)c(nc2)Nc3cc(C#C)ccc3 |
SMILES
|
CACTVS |
3.370 |
COCCOc1cc2ncnc(Nc3cccc(c3)C#C)c2cc1OCCOC |
SMILES
|
OpenEye OEToolkits |
1.7.6 |
COCCOc1cc2c(cc1OCCOC)ncnc2Nc3cccc(c3)C#C |
Canonical SMILES
|
CACTVS |
3.370 |
COCCOc1cc2ncnc(Nc3cccc(c3)C#C)c2cc1OCCOC |
Canonical SMILES
|
OpenEye OEToolkits |
1.7.6 |
COCCOc1cc2c(cc1OCCOC)ncnc2Nc3cccc(c3)C#C |
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IUPAC InChI | InChI=1S/C22H23N3O4/c1-4-16-6-5-7-17(12-16)25-22-18-13-20(28-10-8-26-2)21(29-11-9-27-3)14-19(18)23-15-24-22/h1,5-7,12-15H,8-11H2,2-3H3,(H,23,24,25) |
IUPAC InChI key | AAKJLRGGTJKAMG-UHFFFAOYSA-N |
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wwPDB Information |
Atom count
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52 (29 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
|
No
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Standard parent
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Not Assigned
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Defined at
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2002-06-26
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Last modified at
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2020-06-17
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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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|
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AQ4 : Atoms of Molecule
Total Number of Atoms: 52
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 |
-7.425 |
1.976 |
-1.471 |
2 |
C2 |
C |
C2 |
N |
N |
N |
0 |
-6.787 |
1.093 |
-1.032 |
3 |
C3 |
C |
C3 |
N |
Y |
N |
0 |
-6.01 |
0.016 |
-0.496 |
4 |
C4 |
C |
C4 |
N |
Y |
N |
0 |
-4.622 |
0.119 |
-0.435 |
5 |
C5 |
C |
C5 |
N |
Y |
N |
0 |
-3.876 |
-0.928 |
0.086 |
6 |
N1 |
N |
N1 |
N |
N |
N |
0 |
-2.483 |
-0.829 |
0.15 |
7 |
C6 |
C |
C6 |
N |
Y |
N |
0 |
-1.886 |
0.398 |
0.365 |
8 |
C7 |
C |
C7 |
N |
Y |
N |
0 |
-0.48 |
0.54 |
0.317 |
9 |
C8 |
C |
C8 |
N |
Y |
N |
0 |
0.366 |
-0.544 |
0.051 |
10 |
C9 |
C |
C9 |
N |
Y |
N |
0 |
1.718 |
-0.355 |
0.015 |
11 |
O1 |
O |
O1 |
N |
N |
N |
0 |
2.538 |
-1.408 |
-0.242 |
12 |
C10 |
C |
C10 |
N |
N |
N |
0 |
1.916 |
-2.676 |
-0.464 |
13 |
C11 |
C |
C11 |
N |
N |
N |
0 |
2.991 |
-3.73 |
-0.735 |
14 |
O2 |
O |
O2 |
N |
N |
N |
0 |
3.795 |
-3.903 |
0.433 |
15 |
C12 |
C |
C12 |
N |
N |
N |
0 |
4.835 |
-4.872 |
0.285 |
16 |
C13 |
C |
C13 |
N |
Y |
N |
0 |
2.27 |
0.914 |
0.241 |
17 |
O3 |
O |
O3 |
N |
N |
N |
0 |
3.618 |
1.078 |
0.199 |
18 |
C14 |
C |
C14 |
N |
N |
N |
0 |
4.119 |
2.395 |
0.437 |
19 |
C15 |
C |
C15 |
N |
N |
N |
0 |
5.646 |
2.383 |
0.35 |
20 |
O4 |
O |
O4 |
N |
N |
N |
0 |
6.045 |
2.062 |
-0.985 |
21 |
C16 |
C |
C16 |
N |
N |
N |
0 |
7.46 |
2.024 |
-1.175 |
22 |
C17 |
C |
C17 |
N |
Y |
N |
0 |
1.46 |
1.997 |
0.503 |
23 |
C18 |
C |
C18 |
N |
Y |
N |
0 |
0.071 |
1.825 |
0.545 |
24 |
N2 |
N |
N2 |
N |
Y |
N |
0 |
-0.762 |
2.848 |
0.797 |
25 |
C19 |
C |
C19 |
N |
Y |
N |
0 |
-2.059 |
2.656 |
0.829 |
26 |
N3 |
N |
N3 |
N |
Y |
N |
0 |
-2.618 |
1.476 |
0.616 |
27 |
C20 |
C |
C20 |
N |
Y |
N |
0 |
-4.513 |
-2.074 |
0.544 |
28 |
C21 |
C |
C21 |
N |
Y |
N |
0 |
-5.89 |
-2.176 |
0.483 |
29 |
C22 |
C |
C22 |
N |
Y |
N |
0 |
-6.642 |
-1.138 |
-0.028 |
30 |
H1 |
H |
H1 |
N |
N |
N |
0 |
-7.995 |
2.766 |
-1.864 |
31 |
H2 |
H |
H2 |
N |
N |
N |
0 |
-4.128 |
1.011 |
-0.792 |
32 |
H3 |
H |
H3 |
N |
N |
N |
0 |
-1.935 |
-1.622 |
0.044 |
33 |
H4 |
H |
H4 |
N |
N |
N |
0 |
-0.049 |
-1.526 |
-0.123 |
34 |
H5 |
H |
H5 |
N |
N |
N |
0 |
1.344 |
-2.959 |
0.42 |
35 |
H6 |
H |
H6 |
N |
N |
N |
0 |
1.249 |
-2.608 |
-1.322 |
36 |
H7 |
H |
H7 |
N |
N |
N |
0 |
2.514 |
-4.677 |
-0.992 |
37 |
H8 |
H |
H8 |
N |
N |
N |
0 |
3.619 |
-3.404 |
-1.564 |
38 |
H9 |
H |
H9 |
N |
N |
N |
0 |
4.397 |
-5.842 |
0.05 |
39 |
H10 |
H |
H10 |
N |
N |
N |
0 |
5.501 |
-4.569 |
-0.522 |
40 |
H11 |
H |
H11 |
N |
N |
N |
0 |
5.399 |
-4.944 |
1.215 |
41 |
H12 |
H |
H12 |
N |
N |
N |
0 |
3.718 |
3.077 |
-0.313 |
42 |
H13 |
H |
H13 |
N |
N |
N |
0 |
3.814 |
2.726 |
1.43 |
43 |
H14 |
H |
H14 |
N |
N |
N |
0 |
6.034 |
3.366 |
0.618 |
44 |
H15 |
H |
H15 |
N |
N |
N |
0 |
6.044 |
1.636 |
1.037 |
45 |
H16 |
H |
H16 |
N |
N |
N |
0 |
7.885 |
3.0 |
-0.939 |
46 |
H17 |
H |
H17 |
N |
N |
N |
0 |
7.895 |
1.27 |
-0.52 |
47 |
H18 |
H |
H18 |
N |
N |
N |
0 |
7.681 |
1.774 |
-2.213 |
48 |
H19 |
H |
H19 |
N |
N |
N |
0 |
1.893 |
2.971 |
0.676 |
49 |
H20 |
H |
H20 |
N |
N |
N |
0 |
-2.7 |
3.501 |
1.034 |
50 |
H21 |
H |
H21 |
N |
N |
N |
0 |
-3.931 |
-2.889 |
0.949 |
51 |
H22 |
H |
H22 |
N |
N |
N |
0 |
-6.38 |
-3.07 |
0.84 |
52 |
H23 |
H |
H23 |
N |
N |
N |
0 |
-7.717 |
-1.221 |
-0.074 |
AQ4 : Chemical Bonds
Total Number of Bonds: 54
AQ4 : Used in PDB Entries
Total Number of PDB Entries: 3
Ligand Code |
PDB Entry ID |
Type |
Total |
Distinct |
AQ4 |
1m17 |
Bound ligand
|
1 |
1 |
AQ4 |
4hjo |
Bound ligand
|
1 |
1 |
AQ4 |
6dwn |
Bound ligand
|
4 |
1 |
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