|
0J3 : Summary
Code
|
0J3
|
One-letter code
|
X
|
Molecule name
|
3-(4-methylpiperazin-1-yl)-N-(3-nitrobenzyl)-7-(trifluoromethyl)quinolin-5-amine
|
Systematic names
|
|
Formula
|
C22 H22 F3 N5 O2
|
Formal charge
|
0
|
Molecular weight
|
445.438 Da
|
SMILES
|
Type | Program | Version | Descriptor |
SMILES
|
ACDLabs |
12.01 |
[O-][N+](=O)c1cccc(c1)CNc3c2cc(cnc2cc(c3)C(F)(F)F)N4CCN(C)CC4 |
SMILES
|
CACTVS |
3.370 |
CN1CCN(CC1)c2cnc3cc(cc(NCc4cccc(c4)[N+]([O-])=O)c3c2)C(F)(F)F |
SMILES
|
OpenEye OEToolkits |
1.7.6 |
CN1CCN(CC1)c2cc3c(cc(cc3NCc4cccc(c4)[N+](=O)[O-])C(F)(F)F)nc2 |
Canonical SMILES
|
CACTVS |
3.370 |
CN1CCN(CC1)c2cnc3cc(cc(NCc4cccc(c4)[N+]([O-])=O)c3c2)C(F)(F)F |
Canonical SMILES
|
OpenEye OEToolkits |
1.7.6 |
CN1CCN(CC1)c2cc3c(cc(cc3NCc4cccc(c4)[N+](=O)[O-])C(F)(F)F)nc2 |
|
IUPAC InChI | InChI=1S/C22H22F3N5O2/c1-28-5-7-29(8-6-28)18-12-19-20(10-16(22(23,24)25)11-21(19)27-14-18)26-13-15-3-2-4-17(9-15)30(31)32/h2-4,9-12,14,26H,5-8,13H2,1H3 |
IUPAC InChI key | JIYPGFPFAVEPFX-UHFFFAOYSA-N |
|
wwPDB Information |
Atom count
|
54 (32 without Hydrogen)
|
Polymer type
|
Bound ligand
|
Type description
|
NON-POLYMER
|
Type code
|
HETAIN
|
Is modified
|
No
|
Standard parent
|
Not Assigned
|
Defined at
|
2012-08-10
|
Last modified at
|
2012-09-28
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Status
|
Released
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Obsoleted
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Not Assigned
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|
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0J3 : Atoms of Molecule
Total Number of Atoms: 54
Record |
Atom Name |
Symbol |
PDB Name |
Stereochemistry |
Is Aromatic |
Is Leaving Atom |
Charge |
X-Coordinate |
Y-Coordinate |
Z-Coordinate |
1 |
CAQ |
C |
CAQ |
N |
N |
N |
0 |
4.837 |
1.931 |
-0.281 |
2 |
CAO |
C |
CAO |
N |
N |
N |
0 |
5.295 |
3.37 |
-0.53 |
3 |
NBD |
N |
NBD |
N |
N |
N |
0 |
4.646 |
4.263 |
0.44 |
4 |
CAA |
C |
CAA |
N |
N |
N |
0 |
5.119 |
5.645 |
0.282 |
5 |
CAP |
C |
CAP |
N |
N |
N |
0 |
3.183 |
4.19 |
0.32 |
6 |
CAR |
C |
CAR |
N |
N |
N |
0 |
2.724 |
2.752 |
0.569 |
7 |
NBE |
N |
NBE |
N |
N |
N |
0 |
3.374 |
1.859 |
-0.401 |
8 |
CAX |
C |
CAX |
N |
Y |
N |
0 |
2.923 |
0.544 |
-0.25 |
9 |
CAM |
C |
CAM |
N |
Y |
N |
0 |
1.573 |
0.258 |
-0.329 |
10 |
CBB |
C |
CBB |
N |
Y |
N |
0 |
1.171 |
-1.079 |
-0.171 |
11 |
CAJ |
C |
CAJ |
N |
Y |
N |
0 |
3.837 |
-0.492 |
-0.025 |
12 |
NAT |
N |
NAT |
N |
Y |
N |
0 |
3.446 |
-1.734 |
0.119 |
13 |
CBA |
C |
CBA |
N |
Y |
N |
0 |
2.153 |
-2.073 |
0.06 |
14 |
CAN |
C |
CAN |
N |
Y |
N |
0 |
1.751 |
-3.41 |
0.218 |
15 |
CAY |
C |
CAY |
N |
Y |
N |
0 |
0.431 |
-3.739 |
0.148 |
16 |
CBF |
C |
CBF |
N |
N |
N |
0 |
0.018 |
-5.178 |
0.319 |
17 |
FAE |
F |
FAE |
N |
N |
N |
0 |
0.925 |
-5.827 |
1.163 |
18 |
FAF |
F |
FAF |
N |
N |
N |
0 |
-1.262 |
-5.231 |
0.882 |
19 |
FAD |
F |
FAD |
N |
N |
N |
0 |
0.005 |
-5.811 |
-0.928 |
20 |
CAL |
C |
CAL |
N |
Y |
N |
0 |
-0.541 |
-2.77 |
-0.078 |
21 |
CAZ |
C |
CAZ |
N |
Y |
N |
0 |
-0.19 |
-1.446 |
-0.238 |
22 |
NAU |
N |
NAU |
N |
N |
N |
0 |
-1.169 |
-0.481 |
-0.464 |
23 |
CAS |
C |
CAS |
N |
N |
N |
0 |
-2.579 |
-0.871 |
-0.533 |
24 |
CAV |
C |
CAV |
N |
Y |
N |
0 |
-3.426 |
0.35 |
-0.785 |
25 |
CAK |
C |
CAK |
N |
Y |
N |
0 |
-3.915 |
1.083 |
0.28 |
26 |
CAH |
C |
CAH |
N |
Y |
N |
0 |
-3.71 |
0.739 |
-2.08 |
27 |
CAG |
C |
CAG |
N |
Y |
N |
0 |
-4.486 |
1.859 |
-2.311 |
28 |
CAI |
C |
CAI |
N |
Y |
N |
0 |
-4.979 |
2.59 |
-1.246 |
29 |
CAW |
C |
CAW |
N |
Y |
N |
0 |
-4.687 |
2.206 |
0.05 |
30 |
NBC |
N |
NBC |
N |
N |
N |
1 |
-5.215 |
2.989 |
1.19 |
31 |
OAC |
O |
OAC |
N |
N |
N |
-1 |
-5.906 |
3.97 |
0.987 |
32 |
OAB |
O |
OAB |
N |
N |
N |
0 |
-4.957 |
2.65 |
2.332 |
33 |
H1 |
H |
H1 |
N |
N |
N |
0 |
5.295 |
1.271 |
-1.018 |
34 |
H2 |
H |
H2 |
N |
N |
N |
0 |
5.135 |
1.622 |
0.72 |
35 |
H3 |
H |
H3 |
N |
N |
N |
0 |
6.377 |
3.432 |
-0.414 |
36 |
H4 |
H |
H4 |
N |
N |
N |
0 |
5.021 |
3.67 |
-1.541 |
37 |
H6 |
H |
H6 |
N |
N |
N |
0 |
4.889 |
5.995 |
-0.725 |
38 |
H7 |
H |
H7 |
N |
N |
N |
0 |
4.623 |
6.284 |
1.011 |
39 |
H8 |
H |
H8 |
N |
N |
N |
0 |
6.197 |
5.68 |
0.441 |
40 |
H9 |
H |
H9 |
N |
N |
N |
0 |
2.725 |
4.851 |
1.057 |
41 |
H10 |
H |
H10 |
N |
N |
N |
0 |
2.884 |
4.5 |
-0.681 |
42 |
H11 |
H |
H11 |
N |
N |
N |
0 |
2.999 |
2.452 |
1.58 |
43 |
H12 |
H |
H12 |
N |
N |
N |
0 |
1.642 |
2.69 |
0.453 |
44 |
H13 |
H |
H13 |
N |
N |
N |
0 |
0.849 |
1.039 |
-0.506 |
45 |
H14 |
H |
H14 |
N |
N |
N |
0 |
4.891 |
-0.262 |
0.03 |
46 |
H15 |
H |
H15 |
N |
N |
N |
0 |
2.49 |
-4.178 |
0.394 |
47 |
H16 |
H |
H16 |
N |
N |
N |
0 |
-1.581 |
-3.058 |
-0.129 |
48 |
H17 |
H |
H17 |
N |
N |
N |
0 |
-0.917 |
0.448 |
-0.576 |
49 |
H18 |
H |
H18 |
N |
N |
N |
0 |
-2.72 |
-1.584 |
-1.345 |
50 |
H19 |
H |
H19 |
N |
N |
N |
0 |
-2.876 |
-1.331 |
0.41 |
51 |
H20 |
H |
H20 |
N |
N |
N |
0 |
-3.693 |
0.779 |
1.293 |
52 |
H21 |
H |
H21 |
N |
N |
N |
0 |
-3.325 |
0.169 |
-2.912 |
53 |
H22 |
H |
H22 |
N |
N |
N |
0 |
-4.708 |
2.164 |
-3.323 |
54 |
H23 |
H |
H23 |
N |
N |
N |
0 |
-5.586 |
3.466 |
-1.426 |
0J3 : Chemical Bonds
Total Number of Bonds: 57
0J3 : Used in PDB Entries
Total Number of PDB Entries: 1
Ligand Code |
PDB Entry ID |
Type |
Total |
Distinct |
0J3 |
4gg5 |
Bound ligand
|
1 |
1 |
|