Chemical Components in the PDB

pdbe.org/chem
spacer

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

ProgramVersionName
ACDLabs 12.01 3-(4-methylpiperazin-1-yl)-N-(3-nitrobenzyl)-7-(trifluoromethyl)quinolin-5-amine
OpenEye OEToolkits 1.7.6 3-(4-methylpiperazin-1-yl)-N-[(3-nitrophenyl)methyl]-7-(trifluoromethyl)quinolin-5-amine

Formula

C22 H22 F3 N5 O2

Formal charge

0

Molecular weight

445.438 Da

SMILES

TypeProgramVersionDescriptor
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
0J3

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

Status

Released

Obsoleted

Not Assigned



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 0.0050 -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
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 OAC NBC O N sing 1.22 N N
2 OAB NBC O N doub 1.22 N N
3 NBC CAW N C sing 1.48 N N
4 CAW CAI C C doub 1.38 N Y
5 CAW CAK C C sing 1.38 N Y
6 CAI CAG C C sing 1.38 N Y
7 FAE CBF F C sing 1.4 N N
8 CAK CAV C C doub 1.38 N Y
9 CAG CAH C C doub 1.38 N Y
10 FAF CBF F C sing 1.4 N N
11 CBF FAD C F sing 1.4 N N
12 CBF CAY C C sing 1.51 N N
13 CAV CAH C C sing 1.38 N Y
14 CAV CAS C C sing 1.51 N N
15 CAY CAL C C doub 1.39 N Y
16 CAY CAN C C sing 1.36 N Y
17 CAL CAZ C C sing 1.38 N Y
18 CAS NAU C N sing 1.46 N N
19 CAN CBA C C doub 1.41 N Y
20 CAZ NAU C N sing 1.39 N N
21 CAZ CBB C C doub 1.41 N Y
22 CBA CBB C C sing 1.42 N Y
23 CBA NAT C N sing 1.34 N Y
24 CBB CAM C C sing 1.41 N Y
25 NAT CAJ N C doub 1.31 N Y
26 CAM CAX C C doub 1.38 N Y
27 CAJ CAX C C sing 1.4 N Y
28 CAX NBE C N sing 1.4 N N
29 CAQ NBE C N sing 1.47 N N
30 CAQ CAO C C sing 1.53 N N
31 NBE CAR N C sing 1.47 N N
32 CAO NBD C N sing 1.47 N N
33 CAR CAP C C sing 1.53 N N
34 NBD CAP N C sing 1.47 N N
35 NBD CAA N C sing 1.47 N N
36 CAQ H1 C H sing 1.09 N N
37 CAQ H2 C H sing 1.09 N N
38 CAO H3 C H sing 1.09 N N
39 CAO H4 C H sing 1.09 N N
40 CAA H6 C H sing 1.09 N N
41 CAA H7 C H sing 1.09 N N
42 CAA H8 C H sing 1.09 N N
43 CAP H9 C H sing 1.09 N N
44 CAP H10 C H sing 1.09 N N
45 CAR H11 C H sing 1.09 N N
46 CAR H12 C H sing 1.09 N N
47 CAM H13 C H sing 1.08 N N
48 CAJ H14 C H sing 1.08 N N
49 CAN H15 C H sing 1.08 N N
50 CAL H16 C H sing 1.08 N N
51 NAU H17 N H sing 0.97 N N
52 CAS H18 C H sing 1.09 N N
53 CAS H19 C H sing 1.09 N N
54 CAK H20 C H sing 1.08 N N
55 CAH H21 C H sing 1.08 N N
56 CAG H22 C H sing 1.08 N N
57 CAI H23 C H sing 1.08 N N



0J3 : Used in PDB Entries

Total Number of PDB Entries: 1
Ligand Code PDB Entry ID Type Total Distinct
0J3 4gg5 Open in New Window Bound ligand 1 1