data_8OF # _chem_comp.id 8OF _chem_comp.name "N-(4-methoxyphenyl)quinolin-4-amine" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C16 H14 N2 O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2017-08-22 _chem_comp.pdbx_modified_date 2018-08-03 _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 250.295 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 8OF _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 5Y4Q _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site PDBJ # 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 8OF C9 C1 C 0 1 Y N N 14.621 -36.427 17.760 4.256 1.705 0.461 C9 8OF 1 8OF C12 C2 C 0 1 Y N N 14.520 -37.339 16.704 5.134 0.631 0.343 C12 8OF 2 8OF C4 C3 C 0 1 Y N N 13.511 -36.013 18.467 2.914 1.529 0.307 C4 8OF 3 8OF C8 C4 C 0 1 Y N N 13.278 -37.845 16.355 4.678 -0.623 0.073 C8 8OF 4 8OF C13 C5 C 0 1 Y N N 10.479 -34.076 21.794 -2.125 1.622 -0.756 C13 8OF 5 8OF C14 C6 C 0 1 Y N N 9.989 -36.433 21.744 -1.763 -0.294 0.651 C14 8OF 6 8OF C15 C7 C 0 1 Y N N 9.943 -33.953 23.058 -3.480 1.355 -0.769 C15 8OF 7 8OF C16 C8 C 0 1 Y N N 9.476 -36.323 23.028 -3.119 -0.553 0.646 C16 8OF 8 8OF C6 C9 C 0 1 Y N N 9.896 -36.708 18.375 0.604 -1.263 -0.427 C6 8OF 9 8OF C11 C10 C 0 1 Y N N 9.875 -37.616 17.321 1.539 -2.285 -0.516 C11 8OF 10 8OF C1 C11 C 0 1 Y N N 12.270 -36.531 18.112 2.410 0.253 0.022 C1 8OF 11 8OF C3 C12 C 0 1 Y N N 12.155 -37.451 17.051 3.299 -0.842 -0.093 C3 8OF 12 8OF C10 C13 C 0 1 Y N N 10.483 -35.292 21.125 -1.262 0.798 -0.046 C10 8OF 13 8OF C2 C14 C 0 1 Y N N 11.114 -36.173 18.782 1.023 0.028 -0.146 C2 8OF 14 8OF C17 C15 C 0 1 Y N N 9.444 -35.086 23.678 -3.980 0.267 -0.068 C17 8OF 15 8OF C19 C16 C 0 1 N N N 7.579 -35.423 24.976 -5.759 -1.131 0.663 C19 8OF 16 8OF N7 N1 N 0 1 Y N N 10.978 -37.982 16.666 2.824 -2.064 -0.359 N7 8OF 17 8OF N5 N2 N 0 1 N N N 11.026 -35.244 19.838 0.111 1.067 -0.033 N5 8OF 18 8OF O18 O1 O 0 1 N N N 8.947 -34.920 24.965 -5.314 0.005 -0.081 O18 8OF 19 8OF H1 H1 H 0 1 N N N 15.592 -36.037 18.028 4.643 2.689 0.681 H1 8OF 20 8OF H2 H2 H 0 1 N N N 15.404 -37.647 16.165 6.194 0.795 0.469 H2 8OF 21 8OF H3 H3 H 0 1 N N N 13.603 -35.304 19.276 2.241 2.369 0.405 H3 8OF 22 8OF H4 H4 H 0 1 N N N 13.190 -38.547 15.539 5.372 -1.445 -0.016 H4 8OF 23 8OF H5 H5 H 0 1 N N N 10.905 -33.207 21.314 -1.737 2.469 -1.302 H5 8OF 24 8OF H6 H6 H 0 1 N N N 10.004 -37.386 21.236 -1.093 -0.933 1.207 H6 8OF 25 8OF H7 H7 H 0 1 N N N 9.913 -32.994 23.554 -4.151 1.994 -1.325 H7 8OF 26 8OF H8 H8 H 0 1 N N N 9.098 -37.201 23.530 -3.510 -1.395 1.199 H8 8OF 27 8OF H9 H9 H 0 1 N N N 8.980 -36.423 18.870 -0.446 -1.476 -0.562 H9 8OF 28 8OF H10 H10 H 0 1 N N N 8.929 -38.041 17.021 1.202 -3.287 -0.736 H10 8OF 29 8OF H11 H11 H 0 1 N N N 7.153 -35.307 25.984 -5.281 -2.030 0.274 H11 8OF 30 8OF H12 H12 H 0 1 N N N 6.974 -34.855 24.254 -5.496 -1.004 1.713 H12 8OF 31 8OF H13 H13 H 0 1 N N N 7.578 -36.487 24.698 -6.841 -1.225 0.568 H13 8OF 32 8OF H14 H14 H 0 1 N N N 11.441 -34.361 19.620 0.425 1.981 0.055 H14 8OF 33 # 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 8OF C8 C12 DOUB Y N 1 8OF C8 C3 SING Y N 2 8OF N7 C3 DOUB Y N 3 8OF N7 C11 SING Y N 4 8OF C12 C9 SING Y N 5 8OF C3 C1 SING Y N 6 8OF C11 C6 DOUB Y N 7 8OF C9 C4 DOUB Y N 8 8OF C1 C4 SING Y N 9 8OF C1 C2 DOUB Y N 10 8OF C6 C2 SING Y N 11 8OF C2 N5 SING N N 12 8OF N5 C10 SING N N 13 8OF C10 C14 DOUB Y N 14 8OF C10 C13 SING Y N 15 8OF C14 C16 SING Y N 16 8OF C13 C15 DOUB Y N 17 8OF C16 C17 DOUB Y N 18 8OF C15 C17 SING Y N 19 8OF C17 O18 SING N N 20 8OF O18 C19 SING N N 21 8OF C9 H1 SING N N 22 8OF C12 H2 SING N N 23 8OF C4 H3 SING N N 24 8OF C8 H4 SING N N 25 8OF C13 H5 SING N N 26 8OF C14 H6 SING N N 27 8OF C15 H7 SING N N 28 8OF C16 H8 SING N N 29 8OF C6 H9 SING N N 30 8OF C11 H10 SING N N 31 8OF C19 H11 SING N N 32 8OF C19 H12 SING N N 33 8OF C19 H13 SING N N 34 8OF N5 H14 SING N N 35 # 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 8OF InChI InChI 1.03 "InChI=1S/C16H14N2O/c1-19-13-8-6-12(7-9-13)18-16-10-11-17-15-5-3-2-4-14(15)16/h2-11H,1H3,(H,17,18)" 8OF InChIKey InChI 1.03 XEXJCSNBUIARJF-UHFFFAOYSA-N 8OF SMILES_CANONICAL CACTVS 3.385 "COc1ccc(Nc2ccnc3ccccc23)cc1" 8OF SMILES CACTVS 3.385 "COc1ccc(Nc2ccnc3ccccc23)cc1" 8OF SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "COc1ccc(cc1)Nc2ccnc3c2cccc3" 8OF SMILES "OpenEye OEToolkits" 2.0.6 "COc1ccc(cc1)Nc2ccnc3c2cccc3" # 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 8OF "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "~{N}-(4-methoxyphenyl)quinolin-4-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 8OF "Create component" 2017-08-22 PDBJ 8OF "Initial release" 2018-08-08 RCSB #