|
2QT : Summary
Code
|
2QT
|
One-letter code
|
X
|
Molecule name
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N-[3-(4-aminoquinazolin-6-yl)-5-fluorophenyl]-2-(pyrrolidin-1-yl)acetamide
|
Systematic names
|
|
Formula
|
C20 H20 F N5 O
|
Formal charge
|
0
|
Molecular weight
|
365.404 Da
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SMILES
|
Type | Program | Version | Descriptor |
SMILES
|
ACDLabs |
12.01 |
O=C(Nc3cc(c2cc1c(ncnc1cc2)N)cc(F)c3)CN4CCCC4 |
SMILES
|
CACTVS |
3.385 |
Nc1ncnc2ccc(cc12)c3cc(F)cc(NC(=O)CN4CCCC4)c3 |
SMILES
|
OpenEye OEToolkits |
1.7.6 |
c1cc2c(cc1c3cc(cc(c3)F)NC(=O)CN4CCCC4)c(ncn2)N |
Canonical SMILES
|
CACTVS |
3.385 |
Nc1ncnc2ccc(cc12)c3cc(F)cc(NC(=O)CN4CCCC4)c3 |
Canonical SMILES
|
OpenEye OEToolkits |
1.7.6 |
c1cc2c(cc1c3cc(cc(c3)F)NC(=O)CN4CCCC4)c(ncn2)N |
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IUPAC InChI | InChI=1S/C20H20FN5O/c21-15-7-14(13-3-4-18-17(9-13)20(22)24-12-23-18)8-16(10-15)25-19(27)11-26-5-1-2-6-26/h3-4,7-10,12H,1-2,5-6,11H2,(H,25,27)(H2,22,23,24) |
IUPAC InChI key | GDCGMGVDMXRLGC-UHFFFAOYSA-N |
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wwPDB Information |
Atom count
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47 (27 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
|
2014-01-09
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Last modified at
|
2014-04-18
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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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2QT : Atoms of Molecule
Total Number of Atoms: 47
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 |
-2.593 |
-1.707 |
0.28 |
2 |
C2 |
C |
C2 |
N |
Y |
N |
0 |
-3.819 |
-2.293 |
0.204 |
3 |
C3 |
C |
C3 |
N |
Y |
N |
0 |
-4.96 |
-1.504 |
0.004 |
4 |
C4 |
C |
C4 |
N |
Y |
N |
0 |
-4.827 |
-0.098 |
-0.118 |
5 |
C5 |
C |
C5 |
N |
Y |
N |
0 |
-3.561 |
0.488 |
-0.038 |
6 |
C6 |
C |
C6 |
N |
Y |
N |
0 |
-2.451 |
-0.316 |
0.16 |
7 |
C7 |
C |
C7 |
N |
Y |
N |
0 |
-1.103 |
0.296 |
0.247 |
8 |
C8 |
C |
C8 |
N |
Y |
N |
0 |
0.018 |
-0.507 |
0.441 |
9 |
C9 |
C |
C9 |
N |
Y |
N |
0 |
1.276 |
0.07 |
0.521 |
10 |
C10 |
C |
C10 |
N |
Y |
N |
0 |
1.416 |
1.448 |
0.408 |
11 |
C11 |
C |
C11 |
N |
Y |
N |
0 |
0.303 |
2.247 |
0.215 |
12 |
C12 |
C |
C12 |
N |
Y |
N |
0 |
-0.955 |
1.677 |
0.129 |
13 |
N14 |
N |
N14 |
N |
N |
N |
0 |
2.404 |
-0.735 |
0.716 |
14 |
C15 |
C |
C15 |
N |
N |
N |
0 |
3.574 |
-0.408 |
0.132 |
15 |
O16 |
O |
O16 |
N |
N |
N |
0 |
3.671 |
0.627 |
-0.493 |
16 |
C17 |
C |
C17 |
N |
N |
N |
0 |
4.761 |
-1.328 |
0.256 |
17 |
N18 |
N |
N18 |
N |
N |
N |
0 |
5.905 |
-0.751 |
-0.462 |
18 |
C19 |
C |
C19 |
N |
N |
N |
0 |
7.011 |
-1.727 |
-0.567 |
19 |
C20 |
C |
C20 |
N |
N |
N |
0 |
8.326 |
-0.929 |
-0.489 |
20 |
C21 |
C |
C21 |
N |
N |
N |
0 |
7.894 |
0.544 |
-0.303 |
21 |
C22 |
C |
C22 |
N |
N |
N |
0 |
6.461 |
0.415 |
0.271 |
22 |
C23 |
C |
C23 |
N |
Y |
N |
0 |
-5.999 |
0.671 |
-0.32 |
23 |
N24 |
N |
N24 |
N |
Y |
N |
0 |
-7.162 |
0.036 |
-0.384 |
24 |
C25 |
C |
C25 |
N |
Y |
N |
0 |
-7.238 |
-1.28 |
-0.264 |
25 |
N26 |
N |
N26 |
N |
Y |
N |
0 |
-6.186 |
-2.042 |
-0.076 |
26 |
N27 |
N |
N27 |
N |
N |
N |
0 |
-5.934 |
2.042 |
-0.445 |
27 |
F13 |
F |
F13 |
N |
N |
N |
0 |
0.445 |
3.586 |
0.106 |
28 |
H1 |
H |
H1 |
N |
N |
N |
0 |
-1.719 |
-2.32 |
0.439 |
29 |
H2 |
H |
H2 |
N |
N |
N |
0 |
-3.912 |
-3.365 |
0.298 |
30 |
H3 |
H |
H3 |
N |
N |
N |
0 |
-3.449 |
1.559 |
-0.13 |
31 |
H4 |
H |
H4 |
N |
N |
N |
0 |
-0.093 |
-1.578 |
0.529 |
32 |
H5 |
H |
H5 |
N |
N |
N |
0 |
2.397 |
1.896 |
0.471 |
33 |
H6 |
H |
H6 |
N |
N |
N |
0 |
-1.821 |
2.302 |
-0.026 |
34 |
H7 |
H |
H7 |
N |
N |
N |
0 |
2.344 |
-1.528 |
1.271 |
35 |
H8 |
H |
H8 |
N |
N |
N |
0 |
5.017 |
-1.451 |
1.309 |
36 |
H9 |
H |
H9 |
N |
N |
N |
0 |
4.514 |
-2.299 |
-0.173 |
37 |
H11 |
H |
H11 |
N |
N |
N |
0 |
6.959 |
-2.438 |
0.258 |
38 |
H12 |
H |
H12 |
N |
N |
N |
0 |
6.951 |
-2.256 |
-1.518 |
39 |
H13 |
H |
H13 |
N |
N |
N |
0 |
8.919 |
-1.259 |
0.364 |
40 |
H14 |
H |
H14 |
N |
N |
N |
0 |
8.893 |
-1.043 |
-1.413 |
41 |
H15 |
H |
H15 |
N |
N |
N |
0 |
8.549 |
1.052 |
0.405 |
42 |
H16 |
H |
H16 |
N |
N |
N |
0 |
7.881 |
1.066 |
-1.26 |
43 |
H17 |
H |
H17 |
N |
N |
N |
0 |
5.88 |
1.313 |
0.062 |
44 |
H18 |
H |
H18 |
N |
N |
N |
0 |
6.492 |
0.216 |
1.343 |
45 |
H19 |
H |
H19 |
N |
N |
N |
0 |
-8.209 |
-1.748 |
-0.324 |
46 |
H20 |
H |
H20 |
N |
N |
N |
0 |
-5.076 |
2.493 |
-0.396 |
47 |
H21 |
H |
H21 |
N |
N |
N |
0 |
-6.745 |
2.556 |
-0.583 |
2QT : Chemical Bonds
Total Number of Bonds: 50
2QT : Used in PDB Entries
Total Number of PDB Entries: 1
Ligand Code |
PDB Entry ID |
Type |
Total |
Distinct |
2QT |
4obq |
Bound ligand
|
1 |
1 |
|