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 #