data_8J1 # _chem_comp.id 8J1 _chem_comp.name "4-methyl-7-({3-[(methylamino)methyl]phenoxy}methyl)quinolin-2-amine" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C19 H21 N3 O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2017-02-09 _chem_comp.pdbx_modified_date 2017-04-28 _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 307.390 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 8J1 _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 5UNT _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 8J1 N02 N1 N 0 1 N N N 15.140 -0.745 23.751 5.711 -2.645 1.216 N02 8J1 1 8J1 C02 C1 C 0 1 Y N N 14.339 0.316 23.467 5.029 -1.588 0.633 C02 8J1 2 8J1 N01 N2 N 0 1 Y N N 13.258 0.564 24.243 3.797 -1.326 1.018 N01 8J1 3 8J1 C10 C2 C 0 1 Y N N 12.442 1.614 23.992 3.103 -0.315 0.483 C10 8J1 4 8J1 C03 C3 C 0 1 Y N N 14.634 1.140 22.376 5.670 -0.818 -0.349 C03 8J1 5 8J1 C04 C4 C 0 1 Y N N 13.813 2.224 22.099 5.013 0.223 -0.931 C04 8J1 6 8J1 C11 C5 C 0 1 N N N 14.105 3.118 20.921 5.681 1.064 -1.989 C11 8J1 7 8J1 C05 C6 C 0 1 Y N N 12.710 2.461 22.911 3.692 0.495 -0.518 C05 8J1 8 8J1 C06 C7 C 0 1 Y N N 11.872 3.543 22.658 2.958 1.553 -1.075 C06 8J1 9 8J1 C07 C8 C 0 1 Y N N 10.774 3.778 23.475 1.685 1.786 -0.651 C07 8J1 10 8J1 C08 C9 C 0 1 Y N N 10.494 2.927 24.548 1.101 0.987 0.329 C08 8J1 11 8J1 C09 C10 C 0 1 Y N N 11.332 1.841 24.800 1.789 -0.041 0.899 C09 8J1 12 8J1 C12 C11 C 0 1 N N N 9.280 3.207 25.414 -0.310 1.273 0.776 C12 8J1 13 8J1 O13 O1 O 0 1 N N N 8.137 3.256 24.558 -1.225 0.535 -0.037 O13 8J1 14 8J1 C21 C12 C 0 1 Y N N 6.952 3.842 24.933 -2.548 0.681 0.236 C21 8J1 15 8J1 C26 C13 C 0 1 Y N N 6.458 3.629 26.215 -3.492 -0.005 -0.514 C26 8J1 16 8J1 C22 C14 C 0 1 Y N N 6.241 4.639 24.030 -2.957 1.512 1.268 C22 8J1 17 8J1 C23 C15 C 0 1 Y N N 5.038 5.230 24.409 -4.303 1.658 1.544 C23 8J1 18 8J1 C24 C16 C 0 1 Y N N 4.548 5.016 25.699 -5.242 0.977 0.792 C24 8J1 19 8J1 C25 C17 C 0 1 Y N N 5.252 4.213 26.599 -4.837 0.144 -0.234 C25 8J1 20 8J1 C27 C18 C 0 1 N N N 4.722 3.979 27.994 -5.863 -0.601 -1.048 C27 8J1 21 8J1 N28 N3 N 0 1 N N N 4.982 2.584 28.398 -6.129 -1.905 -0.425 N28 8J1 22 8J1 C29 C19 C 0 1 N N N 4.032 1.678 27.725 -7.127 -2.661 -1.194 C29 8J1 23 8J1 H1 H1 H 0 1 N N N 14.786 -1.225 24.554 5.280 -3.183 1.899 H1 8J1 24 8J1 H2 H2 H 0 1 N N N 15.156 -1.369 22.970 6.617 -2.851 0.938 H2 8J1 25 8J1 H3 H3 H 0 1 N N N 15.493 0.934 21.755 6.683 -1.051 -0.644 H3 8J1 26 8J1 H4 H4 H 0 1 N N N 13.592 2.730 20.029 5.484 0.635 -2.971 H4 8J1 27 8J1 H5 H5 H 0 1 N N N 13.747 4.136 21.136 5.285 2.079 -1.949 H5 8J1 28 8J1 H6 H6 H 0 1 N N N 15.190 3.141 20.739 6.756 1.086 -1.811 H6 8J1 29 8J1 H7 H7 H 0 1 N N N 12.076 4.200 21.826 3.401 2.180 -1.835 H7 8J1 30 8J1 H8 H8 H 0 1 N N N 10.132 4.624 23.280 1.120 2.601 -1.080 H8 8J1 31 8J1 H9 H9 H 0 1 N N N 11.119 1.175 25.623 1.323 -0.648 1.660 H9 8J1 32 8J1 H10 H10 H 0 1 N N N 9.157 2.405 26.157 -0.428 0.975 1.817 H10 8J1 33 8J1 H11 H11 H 0 1 N N N 9.403 4.170 25.931 -0.514 2.339 0.676 H11 8J1 34 8J1 H12 H12 H 0 1 N N N 7.007 3.013 26.911 -3.176 -0.656 -1.316 H12 8J1 35 8J1 H13 H13 H 0 1 N N N 6.627 4.797 23.034 -2.224 2.045 1.857 H13 8J1 36 8J1 H14 H14 H 0 1 N N N 4.490 5.847 23.713 -4.622 2.305 2.348 H14 8J1 37 8J1 H15 H15 H 0 1 N N N 3.619 5.474 26.003 -6.294 1.093 1.009 H15 8J1 38 8J1 H16 H16 H 0 1 N N N 5.224 4.662 28.695 -6.785 -0.022 -1.089 H16 8J1 39 8J1 H17 H17 H 0 1 N N N 3.639 4.168 28.010 -5.484 -0.753 -2.059 H17 8J1 40 8J1 H18 H18 H 0 1 N N N 4.874 2.501 29.389 -6.420 -1.794 0.534 H18 8J1 41 8J1 H20 H20 H 0 1 N N N 4.233 0.641 28.032 -6.757 -2.827 -2.206 H20 8J1 42 8J1 H21 H21 H 0 1 N N N 3.004 1.950 28.006 -7.306 -3.622 -0.711 H21 8J1 43 8J1 H22 H22 H 0 1 N N N 4.150 1.767 26.635 -8.058 -2.096 -1.235 H22 8J1 44 # 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 8J1 C11 C04 SING N N 1 8J1 C04 C03 DOUB Y N 2 8J1 C04 C05 SING Y N 3 8J1 C03 C02 SING Y N 4 8J1 C06 C05 DOUB Y N 5 8J1 C06 C07 SING Y N 6 8J1 C05 C10 SING Y N 7 8J1 C02 N02 SING N N 8 8J1 C02 N01 DOUB Y N 9 8J1 C07 C08 DOUB Y N 10 8J1 C10 N01 SING Y N 11 8J1 C10 C09 DOUB Y N 12 8J1 C22 C23 DOUB Y N 13 8J1 C22 C21 SING Y N 14 8J1 C23 C24 SING Y N 15 8J1 C08 C09 SING Y N 16 8J1 C08 C12 SING N N 17 8J1 O13 C21 SING N N 18 8J1 O13 C12 SING N N 19 8J1 C21 C26 DOUB Y N 20 8J1 C24 C25 DOUB Y N 21 8J1 C26 C25 SING Y N 22 8J1 C25 C27 SING N N 23 8J1 C29 N28 SING N N 24 8J1 C27 N28 SING N N 25 8J1 N02 H1 SING N N 26 8J1 N02 H2 SING N N 27 8J1 C03 H3 SING N N 28 8J1 C11 H4 SING N N 29 8J1 C11 H5 SING N N 30 8J1 C11 H6 SING N N 31 8J1 C06 H7 SING N N 32 8J1 C07 H8 SING N N 33 8J1 C09 H9 SING N N 34 8J1 C12 H10 SING N N 35 8J1 C12 H11 SING N N 36 8J1 C26 H12 SING N N 37 8J1 C22 H13 SING N N 38 8J1 C23 H14 SING N N 39 8J1 C24 H15 SING N N 40 8J1 C27 H16 SING N N 41 8J1 C27 H17 SING N N 42 8J1 N28 H18 SING N N 43 8J1 C29 H20 SING N N 44 8J1 C29 H21 SING N N 45 8J1 C29 H22 SING N N 46 # 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 8J1 SMILES ACDLabs 12.01 "Nc2nc1cc(ccc1c(c2)C)COc3cc(ccc3)CNC" 8J1 InChI InChI 1.03 "InChI=1S/C19H21N3O/c1-13-8-19(20)22-18-10-15(6-7-17(13)18)12-23-16-5-3-4-14(9-16)11-21-2/h3-10,21H,11-12H2,1-2H3,(H2,20,22)" 8J1 InChIKey InChI 1.03 XVIFXVGFIDKFPS-UHFFFAOYSA-N 8J1 SMILES_CANONICAL CACTVS 3.385 "CNCc1cccc(OCc2ccc3c(C)cc(N)nc3c2)c1" 8J1 SMILES CACTVS 3.385 "CNCc1cccc(OCc2ccc3c(C)cc(N)nc3c2)c1" 8J1 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "Cc1cc(nc2c1ccc(c2)COc3cccc(c3)CNC)N" 8J1 SMILES "OpenEye OEToolkits" 2.0.6 "Cc1cc(nc2c1ccc(c2)COc3cccc(c3)CNC)N" # 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 8J1 "SYSTEMATIC NAME" ACDLabs 12.01 "4-methyl-7-({3-[(methylamino)methyl]phenoxy}methyl)quinolin-2-amine" 8J1 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "4-methyl-7-[[3-(methylaminomethyl)phenoxy]methyl]quinolin-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 8J1 "Create component" 2017-02-09 RCSB 8J1 "Initial release" 2017-05-03 RCSB #