data_OSJ # _chem_comp.id OSJ _chem_comp.name "7-[3-(aminomethyl)-4-ethoxyphenyl]-4-methylquinolin-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 2019-07-03 _chem_comp.pdbx_modified_date 2020-04-24 _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 OSJ _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 6PNF _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 OSJ N28 N1 N 0 1 N N N 123.075 256.260 360.155 4.561 2.488 -1.019 N28 OSJ 1 OSJ C27 C1 C 0 1 N N N 121.716 256.138 359.590 4.047 2.146 0.314 C27 OSJ 2 OSJ C25 C2 C 0 1 Y N N 121.365 254.725 359.122 3.114 0.968 0.205 C25 OSJ 3 OSJ C24 C3 C 0 1 Y N N 122.031 254.125 358.061 3.629 -0.319 0.116 C24 OSJ 4 OSJ O29 O1 O 0 1 N N N 123.042 254.769 357.383 4.973 -0.514 0.128 O29 OSJ 5 OSJ C30 C4 C 0 1 N N N 124.095 254.013 356.768 5.434 -1.863 0.033 C30 OSJ 6 OSJ C31 C5 C 0 1 N N N 123.927 253.956 355.263 6.964 -1.883 0.062 C31 OSJ 7 OSJ C23 C6 C 0 1 Y N N 121.671 252.837 357.686 2.772 -1.407 0.016 C23 OSJ 8 OSJ C22 C7 C 0 1 Y N N 120.662 252.141 358.342 1.407 -1.213 0.003 C22 OSJ 9 OSJ C21 C8 C 0 1 Y N N 119.950 252.738 359.361 0.887 0.078 0.092 C21 OSJ 10 OSJ C26 C9 C 0 1 Y N N 120.344 254.015 359.764 1.750 1.168 0.199 C26 OSJ 11 OSJ C08 C10 C 0 1 Y N N 118.892 251.998 360.126 -0.581 0.290 0.079 C08 OSJ 12 OSJ C09 C11 C 0 1 Y N N 118.592 250.645 359.931 -1.429 -0.797 -0.016 C09 OSJ 13 OSJ C10 C12 C 0 1 Y N N 117.629 250.016 360.731 -2.818 -0.593 -0.028 C10 OSJ 14 OSJ C05 C13 C 0 1 Y N N 116.984 250.724 361.734 -3.324 0.728 0.058 C05 OSJ 15 OSJ C06 C14 C 0 1 Y N N 117.294 252.058 361.949 -2.436 1.813 0.153 C06 OSJ 16 OSJ C07 C15 C 0 1 Y N N 118.230 252.680 361.138 -1.095 1.593 0.168 C07 OSJ 17 OSJ N01 N2 N 0 1 Y N N 117.303 248.716 360.555 -3.663 -1.627 -0.119 N01 OSJ 18 OSJ C02 C16 C 0 1 Y N N 116.375 248.082 361.314 -4.967 -1.445 -0.131 C02 OSJ 19 OSJ N02 N3 N 0 1 N N N 116.081 246.781 361.081 -5.804 -2.546 -0.227 N02 OSJ 20 OSJ C03 C17 C 0 1 Y N N 115.720 248.768 362.331 -5.529 -0.163 -0.049 C03 OSJ 21 OSJ C04 C18 C 0 1 Y N N 116.033 250.102 362.537 -4.719 0.929 0.046 C04 OSJ 22 OSJ C11 C19 C 0 1 N N N 115.369 250.889 363.630 -5.300 2.316 0.135 C11 OSJ 23 OSJ H1 H1 H 0 1 N N N 123.235 257.206 360.439 3.805 2.667 -1.663 H1 OSJ 24 OSJ H2 H2 H 0 1 N N N 123.162 255.655 360.947 5.190 3.276 -0.973 H2 OSJ 25 OSJ H4 H4 H 0 1 N N N 121.636 256.818 358.729 4.880 1.890 0.970 H4 OSJ 26 OSJ H5 H5 H 0 1 N N N 120.992 256.437 360.362 3.509 2.999 0.726 H5 OSJ 27 OSJ H6 H6 H 0 1 N N N 124.082 252.989 357.169 5.048 -2.439 0.874 H6 OSJ 28 OSJ H7 H7 H 0 1 N N N 125.060 254.486 357.003 5.083 -2.303 -0.901 H7 OSJ 29 OSJ H8 H8 H 0 1 N N N 124.748 253.371 354.824 7.315 -2.912 -0.010 H8 OSJ 30 OSJ H9 H9 H 0 1 N N N 122.966 253.479 355.019 7.350 -1.307 -0.779 H9 OSJ 31 OSJ H10 H10 H 0 1 N N N 123.944 254.977 354.853 7.315 -1.443 0.995 H10 OSJ 32 OSJ H11 H11 H 0 1 N N N 122.188 252.364 356.864 3.175 -2.407 -0.053 H11 OSJ 33 OSJ H12 H12 H 0 1 N N N 120.434 251.126 358.052 0.741 -2.059 -0.075 H12 OSJ 34 OSJ H13 H13 H 0 1 N N N 119.842 254.473 360.603 1.350 2.168 0.272 H13 OSJ 35 OSJ H14 H14 H 0 1 N N N 119.104 250.085 359.162 -1.026 -1.797 -0.081 H14 OSJ 36 OSJ H15 H15 H 0 1 N N N 116.810 252.608 362.742 -2.820 2.820 0.218 H15 OSJ 37 OSJ H16 H16 H 0 1 N N N 118.451 253.725 361.298 -0.418 2.431 0.245 H16 OSJ 38 OSJ H17 H17 H 0 1 N N N 116.635 246.445 360.320 -5.428 -3.438 -0.284 H17 OSJ 39 OSJ H18 H18 H 0 1 N N N 116.278 246.243 361.900 -6.767 -2.425 -0.237 H18 OSJ 40 OSJ H19 H19 H 0 1 N N N 114.984 248.272 362.946 -6.602 -0.041 -0.062 H19 OSJ 41 OSJ H20 H20 H 0 1 N N N 114.458 251.365 363.238 -5.420 2.725 -0.868 H20 OSJ 42 OSJ H21 H21 H 0 1 N N N 115.104 250.215 364.458 -6.271 2.272 0.629 H21 OSJ 43 OSJ H22 H22 H 0 1 N N N 116.059 251.664 363.995 -4.629 2.955 0.710 H22 OSJ 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 OSJ C31 C30 SING N N 1 OSJ C30 O29 SING N N 2 OSJ O29 C24 SING N N 3 OSJ C23 C24 DOUB Y N 4 OSJ C23 C22 SING Y N 5 OSJ C24 C25 SING Y N 6 OSJ C22 C21 DOUB Y N 7 OSJ C25 C27 SING N N 8 OSJ C25 C26 DOUB Y N 9 OSJ C21 C26 SING Y N 10 OSJ C21 C08 SING N N 11 OSJ C27 N28 SING N N 12 OSJ C09 C08 DOUB Y N 13 OSJ C09 C10 SING Y N 14 OSJ C08 C07 SING Y N 15 OSJ N01 C10 DOUB Y N 16 OSJ N01 C02 SING Y N 17 OSJ C10 C05 SING Y N 18 OSJ N02 C02 SING N N 19 OSJ C07 C06 DOUB Y N 20 OSJ C02 C03 DOUB Y N 21 OSJ C05 C06 SING Y N 22 OSJ C05 C04 DOUB Y N 23 OSJ C03 C04 SING Y N 24 OSJ C04 C11 SING N N 25 OSJ N28 H1 SING N N 26 OSJ N28 H2 SING N N 27 OSJ C27 H4 SING N N 28 OSJ C27 H5 SING N N 29 OSJ C30 H6 SING N N 30 OSJ C30 H7 SING N N 31 OSJ C31 H8 SING N N 32 OSJ C31 H9 SING N N 33 OSJ C31 H10 SING N N 34 OSJ C23 H11 SING N N 35 OSJ C22 H12 SING N N 36 OSJ C26 H13 SING N N 37 OSJ C09 H14 SING N N 38 OSJ C06 H15 SING N N 39 OSJ C07 H16 SING N N 40 OSJ N02 H17 SING N N 41 OSJ N02 H18 SING N N 42 OSJ C03 H19 SING N N 43 OSJ C11 H20 SING N N 44 OSJ C11 H21 SING N N 45 OSJ C11 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 OSJ SMILES ACDLabs 12.01 "NCc1cc(ccc1OCC)c2ccc3c(c2)nc(cc3C)N" OSJ InChI InChI 1.03 "InChI=1S/C19H21N3O/c1-3-23-18-7-5-13(9-15(18)11-20)14-4-6-16-12(2)8-19(21)22-17(16)10-14/h4-10H,3,11,20H2,1-2H3,(H2,21,22)" OSJ InChIKey InChI 1.03 AGWWSGQCTLAMKS-UHFFFAOYSA-N OSJ SMILES_CANONICAL CACTVS 3.385 "CCOc1ccc(cc1CN)c2ccc3c(C)cc(N)nc3c2" OSJ SMILES CACTVS 3.385 "CCOc1ccc(cc1CN)c2ccc3c(C)cc(N)nc3c2" OSJ SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CCOc1ccc(cc1CN)c2ccc3c(cc(nc3c2)N)C" OSJ SMILES "OpenEye OEToolkits" 2.0.7 "CCOc1ccc(cc1CN)c2ccc3c(cc(nc3c2)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 OSJ "SYSTEMATIC NAME" ACDLabs 12.01 "7-[3-(aminomethyl)-4-ethoxyphenyl]-4-methylquinolin-2-amine" OSJ "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "7-[3-(aminomethyl)-4-ethoxy-phenyl]-4-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 OSJ "Create component" 2019-07-03 RCSB OSJ "Initial release" 2020-04-29 RCSB ##