data_F31 # _chem_comp.id F31 _chem_comp.name "1-(4-azanyl-3-methoxy-phenyl)ethanone" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C9 H11 N O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2016-12-20 _chem_comp.pdbx_modified_date 2017-04-14 _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 165.189 _chem_comp.one_letter_code ? _chem_comp.three_letter_code F31 _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 5MQG _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site EBI # 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 F31 CAA C1 C 0 1 N N N -17.050 -28.917 7.891 -1.821 2.610 -0.038 CAA F31 1 F31 CAB C2 C 0 1 N N N -11.348 -30.257 4.230 2.861 1.585 0.100 CAB F31 2 F31 CAE C3 C 0 1 Y N N -14.520 -27.685 4.605 -0.574 -2.019 0.025 CAE F31 3 F31 CAF C4 C 0 1 Y N N -13.491 -28.617 4.565 0.749 -1.639 0.019 CAF F31 4 F31 CAG C5 C 0 1 Y N N -14.748 -30.172 5.916 0.076 0.690 -0.012 CAG F31 5 F31 CAI C6 C 0 1 N N N -12.509 -30.725 5.117 2.497 0.127 -0.005 CAI F31 6 F31 CAJ C7 C 0 1 Y N N -15.672 -28.004 5.300 -1.577 -1.055 0.013 CAJ F31 7 F31 CAK C8 C 0 1 Y N N -13.593 -29.850 5.212 1.087 -0.280 0.000 CAK F31 8 F31 CAL C9 C 0 1 Y N N -15.783 -29.233 5.955 -1.247 0.303 -0.001 CAL F31 9 F31 NAC N1 N 0 1 N N N -16.694 -27.143 5.367 -2.913 -1.444 0.013 NAC F31 10 F31 OAD O1 O 0 1 N N N -12.479 -31.810 5.693 3.370 -0.711 -0.094 OAD F31 11 F31 OAH O2 O 0 1 N N N -16.945 -29.498 6.602 -2.231 1.242 -0.013 OAH F31 12 F31 H1 H1 H 0 1 N N N -18.020 -29.184 8.336 -2.701 3.253 -0.046 H1 F31 13 F31 H2 H2 H 0 1 N N N -16.237 -29.293 8.530 -1.221 2.826 0.846 H2 F31 14 F31 H3 H3 H 0 1 N N N -16.975 -27.823 7.807 -1.228 2.796 -0.934 H3 F31 15 F31 H4 H4 H 0 1 N N N -10.560 -31.025 4.221 1.954 2.188 0.080 H4 F31 16 F31 H5 H5 H 0 1 N N N -11.713 -30.093 3.205 3.393 1.761 1.035 H5 F31 17 F31 H6 H6 H 0 1 N N N -10.939 -29.317 4.628 3.500 1.862 -0.739 H6 F31 18 F31 H7 H7 H 0 1 N N N -14.423 -26.733 4.105 -0.834 -3.067 0.034 H7 F31 19 F31 H8 H8 H 0 1 N N N -12.589 -28.382 4.020 1.526 -2.389 0.029 H8 F31 20 F31 H9 H9 H 0 1 N N N -14.843 -31.123 6.420 0.333 1.739 -0.022 H9 F31 21 F31 H10 H10 H 0 1 N N N -17.434 -27.544 5.908 -3.144 -2.386 0.022 H10 F31 22 F31 H11 H11 H 0 1 N N N -16.387 -26.295 5.799 -3.614 -0.773 0.004 H11 F31 23 # 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 F31 CAB CAI SING N N 1 F31 CAF CAE DOUB Y N 2 F31 CAF CAK SING Y N 3 F31 CAE CAJ SING Y N 4 F31 CAI CAK SING N N 5 F31 CAI OAD DOUB N N 6 F31 CAK CAG DOUB Y N 7 F31 CAJ NAC SING N N 8 F31 CAJ CAL DOUB Y N 9 F31 CAG CAL SING Y N 10 F31 CAL OAH SING N N 11 F31 OAH CAA SING N N 12 F31 CAA H1 SING N N 13 F31 CAA H2 SING N N 14 F31 CAA H3 SING N N 15 F31 CAB H4 SING N N 16 F31 CAB H5 SING N N 17 F31 CAB H6 SING N N 18 F31 CAE H7 SING N N 19 F31 CAF H8 SING N N 20 F31 CAG H9 SING N N 21 F31 NAC H10 SING N N 22 F31 NAC H11 SING N N 23 # 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 F31 InChI InChI 1.03 "InChI=1S/C9H11NO2/c1-6(11)7-3-4-8(10)9(5-7)12-2/h3-5H,10H2,1-2H3" F31 InChIKey InChI 1.03 LNRPHCWGORQWPI-UHFFFAOYSA-N F31 SMILES_CANONICAL CACTVS 3.385 "COc1cc(ccc1N)C(C)=O" F31 SMILES CACTVS 3.385 "COc1cc(ccc1N)C(C)=O" F31 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CC(=O)c1ccc(c(c1)OC)N" F31 SMILES "OpenEye OEToolkits" 2.0.6 "CC(=O)c1ccc(c(c1)OC)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 F31 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "1-(4-azanyl-3-methoxy-phenyl)ethanone" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site F31 "Create component" 2016-12-20 EBI F31 "Initial release" 2017-04-19 RCSB #