data_QJ4
# 
_chem_comp.id                                    QJ4 
_chem_comp.name                                  "6,6'-heptane-1,7-diylbis(4-methylpyridin-2-amine)" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C19 H28 N4" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2013-03-28 
_chem_comp.pdbx_modified_date                    2013-08-02 
_chem_comp.pdbx_ambiguous_flag                   N 
_chem_comp.pdbx_release_status                   REL 
_chem_comp.pdbx_replaced_by                      ? 
_chem_comp.pdbx_replaces                         ? 
_chem_comp.formula_weight                        312.452 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     QJ4 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   N 
_chem_comp.pdbx_ideal_coordinates_details        Corina 
_chem_comp.pdbx_ideal_coordinates_missing_flag   N 
_chem_comp.pdbx_model_coordinates_db_code        4JSF 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  RCSB 
# 
loop_
_chem_comp_atom.comp_id 
_chem_comp_atom.atom_id 
_chem_comp_atom.alt_atom_id 
_chem_comp_atom.type_symbol 
_chem_comp_atom.charge 
_chem_comp_atom.pdbx_align 
_chem_comp_atom.pdbx_aromatic_flag 
_chem_comp_atom.pdbx_leaving_atom_flag 
_chem_comp_atom.pdbx_stereo_config 
_chem_comp_atom.model_Cartn_x 
_chem_comp_atom.model_Cartn_y 
_chem_comp_atom.model_Cartn_z 
_chem_comp_atom.pdbx_model_Cartn_x_ideal 
_chem_comp_atom.pdbx_model_Cartn_y_ideal 
_chem_comp_atom.pdbx_model_Cartn_z_ideal 
_chem_comp_atom.pdbx_component_atom_id 
_chem_comp_atom.pdbx_component_comp_id 
_chem_comp_atom.pdbx_ordinal 
QJ4 N22 N22 N 0 1 N N N 5.375  8.044  27.176 6.286  1.593  -2.498 N22 QJ4 1  
QJ4 C22 C22 C 0 1 Y N N 4.583  6.955  27.318 6.180  0.891  -1.303 C22 QJ4 2  
QJ4 C23 C23 C 0 1 Y N N 3.235  7.121  27.607 7.190  0.992  -0.352 C23 QJ4 3  
QJ4 C24 C24 C 0 1 Y N N 2.424  6.001  27.750 7.072  0.289  0.833  C24 QJ4 4  
QJ4 C27 C27 C 0 1 N N N 0.958  6.176  28.057 8.144  0.371  1.889  C27 QJ4 5  
QJ4 C25 C25 C 0 1 Y N N 2.972  4.730  27.605 5.942  -0.496 1.028  C25 QJ4 6  
QJ4 N21 N21 N 0 1 Y N N 5.094  5.714  27.176 5.116  0.137  -1.078 N21 QJ4 7  
QJ4 C26 C26 C 0 1 Y N N 4.330  4.603  27.319 4.978  -0.550 0.041  C26 QJ4 8  
QJ4 C14 C14 C 0 1 N N N 4.946  3.224  27.161 3.748  -1.394 0.249  C14 QJ4 9  
QJ4 C13 C13 C 0 1 N N N 6.381  3.348  26.655 2.499  -0.527 0.076  C13 QJ4 10 
QJ4 C12 C12 C 0 1 N N N 6.711  2.403  25.500 1.250  -1.385 0.287  C12 QJ4 11 
QJ4 C11 C11 C 0 1 N N N 8.227  2.363  25.306 0.001  -0.518 0.114  C11 QJ4 12 
QJ4 C10 C10 C 0 1 N N N 8.667  1.677  24.010 -1.249 -1.375 0.326  C10 QJ4 13 
QJ4 C09 C09 C 0 1 N N N 10.030 0.947  24.040 -2.497 -0.508 0.152  C09 QJ4 14 
QJ4 C08 C08 C 0 1 N N N 11.181 1.865  24.429 -3.747 -1.366 0.364  C08 QJ4 15 
QJ4 C06 C06 C 0 1 Y N N 12.446 1.541  23.640 -4.977 -0.512 0.193  C06 QJ4 16 
QJ4 N01 N01 N 0 1 Y N N 13.293 0.549  24.004 -5.113 0.585  0.914  N01 QJ4 17 
QJ4 C02 C02 C 0 1 Y N N 14.428 0.317  23.314 -6.177 1.365  0.797  C02 QJ4 18 
QJ4 N02 N02 N 0 1 N N N 15.238 -0.665 23.773 -6.279 2.512  1.576  N02 QJ4 19 
QJ4 C03 C03 C 0 1 Y N N 14.734 1.054  22.157 -7.192 1.048  -0.100 C03 QJ4 20 
QJ4 C04 C04 C 0 1 Y N N 13.838 2.056  21.755 -7.077 -0.096 -0.869 C04 QJ4 21 
QJ4 C05 C05 C 0 1 Y N N 12.714 2.286  22.503 -5.943 -0.884 -0.719 C05 QJ4 22 
QJ4 C07 C07 C 0 1 N N N 14.019 2.932  20.519 -8.155 -0.475 -1.852 C07 QJ4 23 
QJ4 H1  H1  H 0 1 N N N 6.309  7.753  26.968 7.063  2.150  -2.666 H1  QJ4 24 
QJ4 H2  H2  H 0 1 N N N 5.029  8.613  26.430 5.587  1.522  -3.166 H2  QJ4 25 
QJ4 H3  H3  H 0 1 N N N 2.820  8.112  27.720 8.056  1.611  -0.536 H3  QJ4 26 
QJ4 H4  H4  H 0 1 N N N 0.811  6.195  29.147 7.919  1.192  2.570  H4  QJ4 27 
QJ4 H5  H5  H 0 1 N N N 0.603  7.122  27.623 8.178  -0.565 2.446  H5  QJ4 28 
QJ4 H6  H6  H 0 1 N N N 0.391  5.339  27.625 9.109  0.547  1.414  H6  QJ4 29 
QJ4 H7  H7  H 0 1 N N N 2.352  3.852  27.713 5.819  -1.058 1.942  H7  QJ4 30 
QJ4 H8  H8  H 0 1 N N N 4.354  2.641  26.440 3.733  -2.202 -0.482 H8  QJ4 31 
QJ4 H9  H9  H 0 1 N N N 4.946  2.711  28.134 3.761  -1.815 1.255  H9  QJ4 32 
QJ4 H10 H10 H 0 1 N N N 7.063  3.128  27.489 2.513  0.280  0.808  H10 QJ4 33 
QJ4 H11 H11 H 0 1 N N N 6.541  4.382  26.314 2.485  -0.107 -0.929 H11 QJ4 34 
QJ4 H12 H12 H 0 1 N N N 6.231  2.765  24.579 1.235  -2.193 -0.444 H12 QJ4 35 
QJ4 H13 H13 H 0 1 N N N 6.342  1.393  25.733 1.263  -1.805 1.293  H13 QJ4 36 
QJ4 H14 H14 H 0 1 N N N 8.671  1.820  26.154 0.015  0.290  0.846  H14 QJ4 37 
QJ4 H15 H15 H 0 1 N N N 8.603  3.397  25.296 -0.013 -0.097 -0.891 H15 QJ4 38 
QJ4 H16 H16 H 0 1 N N N 8.718  2.447  23.226 -1.263 -2.183 -0.406 H16 QJ4 39 
QJ4 H17 H17 H 0 1 N N N 7.898  0.936  23.747 -1.235 -1.796 1.331  H17 QJ4 40 
QJ4 H18 H18 H 0 1 N N N 9.973  0.126  24.770 -2.483 0.300  0.884  H18 QJ4 41 
QJ4 H19 H19 H 0 1 N N N 10.231 0.536  23.040 -2.511 -0.088 -0.853 H19 QJ4 42 
QJ4 H20 H20 H 0 1 N N N 11.388 1.743  25.502 -3.761 -2.174 -0.368 H20 QJ4 43 
QJ4 H21 H21 H 0 1 N N N 10.891 2.907  24.227 -3.733 -1.786 1.369  H21 QJ4 44 
QJ4 H22 H22 H 0 1 N N N 14.835 -1.075 24.591 -5.574 2.737  2.202  H22 QJ4 45 
QJ4 H23 H23 H 0 1 N N N 15.345 -1.366 23.068 -7.056 3.086  1.493  H23 QJ4 46 
QJ4 H24 H24 H 0 1 N N N 15.633 0.855  21.593 -8.059 1.685  -0.193 H24 QJ4 47 
QJ4 H25 H25 H 0 1 N N N 12.025 3.061  22.201 -5.823 -1.783 -1.305 H25 QJ4 48 
QJ4 H26 H26 H 0 1 N N N 13.542 2.449  19.653 -7.938 -0.026 -2.821 H26 QJ4 49 
QJ4 H27 H27 H 0 1 N N N 13.553 3.913  20.694 -8.188 -1.560 -1.953 H27 QJ4 50 
QJ4 H28 H28 H 0 1 N N N 15.092 3.066  20.319 -9.118 -0.114 -1.491 H28 QJ4 51 
# 
loop_
_chem_comp_bond.comp_id 
_chem_comp_bond.atom_id_1 
_chem_comp_bond.atom_id_2 
_chem_comp_bond.value_order 
_chem_comp_bond.pdbx_aromatic_flag 
_chem_comp_bond.pdbx_stereo_config 
_chem_comp_bond.pdbx_ordinal 
QJ4 C07 C04 SING N N 1  
QJ4 C04 C03 DOUB Y N 2  
QJ4 C04 C05 SING Y N 3  
QJ4 C03 C02 SING Y N 4  
QJ4 C05 C06 DOUB Y N 5  
QJ4 C02 N02 SING N N 6  
QJ4 C02 N01 DOUB Y N 7  
QJ4 C06 N01 SING Y N 8  
QJ4 C06 C08 SING N N 9  
QJ4 C10 C09 SING N N 10 
QJ4 C10 C11 SING N N 11 
QJ4 C09 C08 SING N N 12 
QJ4 C11 C12 SING N N 13 
QJ4 C12 C13 SING N N 14 
QJ4 C13 C14 SING N N 15 
QJ4 C14 C26 SING N N 16 
QJ4 N21 C22 DOUB Y N 17 
QJ4 N21 C26 SING Y N 18 
QJ4 N22 C22 SING N N 19 
QJ4 C22 C23 SING Y N 20 
QJ4 C26 C25 DOUB Y N 21 
QJ4 C25 C24 SING Y N 22 
QJ4 C23 C24 DOUB Y N 23 
QJ4 C24 C27 SING N N 24 
QJ4 N22 H1  SING N N 25 
QJ4 N22 H2  SING N N 26 
QJ4 C23 H3  SING N N 27 
QJ4 C27 H4  SING N N 28 
QJ4 C27 H5  SING N N 29 
QJ4 C27 H6  SING N N 30 
QJ4 C25 H7  SING N N 31 
QJ4 C14 H8  SING N N 32 
QJ4 C14 H9  SING N N 33 
QJ4 C13 H10 SING N N 34 
QJ4 C13 H11 SING N N 35 
QJ4 C12 H12 SING N N 36 
QJ4 C12 H13 SING N N 37 
QJ4 C11 H14 SING N N 38 
QJ4 C11 H15 SING N N 39 
QJ4 C10 H16 SING N N 40 
QJ4 C10 H17 SING N N 41 
QJ4 C09 H18 SING N N 42 
QJ4 C09 H19 SING N N 43 
QJ4 C08 H20 SING N N 44 
QJ4 C08 H21 SING N N 45 
QJ4 N02 H22 SING N N 46 
QJ4 N02 H23 SING N N 47 
QJ4 C03 H24 SING N N 48 
QJ4 C05 H25 SING N N 49 
QJ4 C07 H26 SING N N 50 
QJ4 C07 H27 SING N N 51 
QJ4 C07 H28 SING N N 52 
# 
loop_
_pdbx_chem_comp_descriptor.comp_id 
_pdbx_chem_comp_descriptor.type 
_pdbx_chem_comp_descriptor.program 
_pdbx_chem_comp_descriptor.program_version 
_pdbx_chem_comp_descriptor.descriptor 
QJ4 SMILES           ACDLabs              12.01 "n1c(N)cc(cc1CCCCCCCc2nc(N)cc(c2)C)C"                                                                                           
QJ4 InChI            InChI                1.03  "InChI=1S/C19H28N4/c1-14-10-16(22-18(20)12-14)8-6-4-3-5-7-9-17-11-15(2)13-19(21)23-17/h10-13H,3-9H2,1-2H3,(H2,20,22)(H2,21,23)" 
QJ4 InChIKey         InChI                1.03  FSVLONGGRYPEKX-UHFFFAOYSA-N                                                                                                     
QJ4 SMILES_CANONICAL CACTVS               3.370 "Cc1cc(N)nc(CCCCCCCc2cc(C)cc(N)n2)c1"                                                                                           
QJ4 SMILES           CACTVS               3.370 "Cc1cc(N)nc(CCCCCCCc2cc(C)cc(N)n2)c1"                                                                                           
QJ4 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "Cc1cc(nc(c1)N)CCCCCCCc2cc(cc(n2)N)C"                                                                                           
QJ4 SMILES           "OpenEye OEToolkits" 1.7.6 "Cc1cc(nc(c1)N)CCCCCCCc2cc(cc(n2)N)C"                                                                                           
# 
loop_
_pdbx_chem_comp_identifier.comp_id 
_pdbx_chem_comp_identifier.type 
_pdbx_chem_comp_identifier.program 
_pdbx_chem_comp_identifier.program_version 
_pdbx_chem_comp_identifier.identifier 
QJ4 "SYSTEMATIC NAME" ACDLabs              12.01 "6,6'-heptane-1,7-diylbis(4-methylpyridin-2-amine)"                     
QJ4 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "6-[7-(6-azanyl-4-methyl-pyridin-2-yl)heptyl]-4-methyl-pyridin-2-amine" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
QJ4 "Create component" 2013-03-28 RCSB 
QJ4 "Initial release"  2013-08-07 RCSB 
# 
