data_BJK # _chem_comp.id BJK _chem_comp.name "(4-methoxy-3-oxidanyl-phenyl)methylazanium" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C8 H12 N O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 1 _chem_comp.pdbx_initial_date 2017-10-06 _chem_comp.pdbx_modified_date 2018-02-23 _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 154.186 _chem_comp.one_letter_code ? _chem_comp.three_letter_code BJK _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 5N1M _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 BJK C4 C1 C 0 1 Y N N -12.742 25.552 -26.334 1.470 -0.155 0.332 C4 BJK 1 BJK C5 C2 C 0 1 Y N N -13.782 26.086 -25.586 0.746 -1.332 0.288 C5 BJK 2 BJK C6 C3 C 0 1 N N N -11.646 26.432 -26.870 2.965 -0.198 0.515 C6 BJK 3 BJK C7 C4 C 0 1 N N N -16.261 23.458 -23.448 -3.312 -1.300 -0.188 C7 BJK 4 BJK O O1 O 0 1 N N N -13.598 22.009 -26.196 -1.184 2.299 -0.093 O BJK 5 BJK C2 C5 C 0 1 Y N N -13.649 23.349 -25.964 -0.549 1.103 0.029 C2 BJK 6 BJK C1 C6 C 0 1 Y N N -14.662 23.901 -25.171 -1.278 -0.082 -0.005 C1 BJK 7 BJK O1 O2 O 0 1 N N N -15.445 22.987 -24.522 -2.629 -0.046 -0.161 O1 BJK 8 BJK C3 C7 C 0 1 Y N N -12.697 24.179 -26.527 0.826 1.062 0.203 C3 BJK 9 BJK C C8 C 0 1 Y N N -14.738 25.273 -25.005 -0.626 -1.298 0.119 C BJK 10 BJK N N1 N 1 1 N N N -10.437 26.411 -26.006 3.618 -0.263 -0.799 N BJK 11 BJK H1 H1 H 0 1 N N N -13.846 27.156 -25.455 1.253 -2.280 0.385 H1 BJK 12 BJK H3 H2 H 0 1 N N N -11.369 26.081 -27.875 3.293 0.700 1.040 H3 BJK 13 BJK H2 H3 H 0 1 N N N -12.019 27.465 -26.932 3.234 -1.078 1.099 H2 BJK 14 BJK H6 H4 H 0 1 N N N -16.831 22.618 -23.024 -2.937 -1.901 -1.016 H6 BJK 15 BJK H4 H5 H 0 1 N N N -15.622 23.898 -22.668 -3.140 -1.828 0.751 H4 BJK 16 BJK H5 H6 H 0 1 N N N -16.958 24.221 -23.825 -4.381 -1.129 -0.317 H5 BJK 17 BJK H7 H7 H 0 1 N N N -14.315 21.581 -25.743 -1.468 2.681 0.749 H7 BJK 18 BJK H8 H8 H 0 1 N N N -11.906 23.752 -27.126 1.393 1.980 0.238 H8 BJK 19 BJK H9 H9 H 0 1 N N N -15.539 25.706 -24.425 -1.189 -2.219 0.085 H9 BJK 20 BJK H10 H10 H 0 1 N N N -9.736 27.007 -26.398 4.619 -0.292 -0.677 H10 BJK 21 BJK H11 H11 H 0 1 N N N -10.676 26.735 -25.091 3.314 -1.094 -1.285 H11 BJK 22 BJK H12 H12 H 0 1 N N N -10.085 25.477 -25.948 3.368 0.552 -1.339 H12 BJK 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 BJK C6 C4 SING N N 1 BJK C6 N SING N N 2 BJK C3 C4 DOUB Y N 3 BJK C3 C2 SING Y N 4 BJK C4 C5 SING Y N 5 BJK O C2 SING N N 6 BJK C2 C1 DOUB Y N 7 BJK C5 C DOUB Y N 8 BJK C1 C SING Y N 9 BJK C1 O1 SING N N 10 BJK O1 C7 SING N N 11 BJK C5 H1 SING N N 12 BJK C6 H3 SING N N 13 BJK C6 H2 SING N N 14 BJK C7 H6 SING N N 15 BJK C7 H4 SING N N 16 BJK C7 H5 SING N N 17 BJK O H7 SING N N 18 BJK C3 H8 SING N N 19 BJK C H9 SING N N 20 BJK N H10 SING N N 21 BJK N H11 SING N N 22 BJK N H12 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 BJK InChI InChI 1.03 "InChI=1S/C8H11NO2/c1-11-8-3-2-6(5-9)4-7(8)10/h2-4,10H,5,9H2,1H3/p+1" BJK InChIKey InChI 1.03 HJIDMVZCXORAIG-UHFFFAOYSA-O BJK SMILES_CANONICAL CACTVS 3.385 "COc1ccc(C[NH3+])cc1O" BJK SMILES CACTVS 3.385 "COc1ccc(C[NH3+])cc1O" BJK SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "COc1ccc(cc1O)C[NH3+]" BJK SMILES "OpenEye OEToolkits" 2.0.6 "COc1ccc(cc1O)C[NH3+]" # 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 BJK "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "(4-methoxy-3-oxidanyl-phenyl)methylazanium" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site BJK "Create component" 2017-10-06 EBI BJK "Initial release" 2018-02-28 RCSB #