data_7N9 # _chem_comp.id 7N9 _chem_comp.name "(5-chloranyl-2-methoxy-phenyl)methylazanium" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C8 H11 Cl N O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 1 _chem_comp.pdbx_initial_date 2016-11-24 _chem_comp.pdbx_modified_date 2018-02-15 _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 172.632 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 7N9 _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 5MHI _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 7N9 C4 C1 C 0 1 Y N N -15.565 25.292 -24.175 -1.632 -0.158 0.011 C4 7N9 1 7N9 C5 C2 C 0 1 Y N N -14.794 24.283 -24.705 -0.797 0.918 0.253 C5 7N9 2 7N9 C6 C3 C 0 1 Y N N -13.771 24.578 -25.605 0.571 0.735 0.302 C6 7N9 3 7N9 C7 C4 C 0 1 N N N -12.838 23.516 -26.144 1.480 1.907 0.566 C7 7N9 4 7N9 N N1 N 1 1 N N N -11.460 23.782 -25.650 2.047 2.383 -0.703 N 7N9 5 7N9 C C5 C 0 1 N N N -12.335 27.468 -27.292 2.937 -2.041 -0.051 C 7N9 6 7N9 O O1 O 0 1 N N N -12.555 26.132 -26.849 2.454 -0.712 0.157 O 7N9 7 7N9 CL CL1 CL 0 0 N N N -16.686 24.917 -22.885 -3.351 0.075 -0.051 CL 7N9 8 7N9 C1 C6 C 0 1 Y N N -13.589 25.909 -25.981 1.108 -0.530 0.109 C1 7N9 9 7N9 C2 C7 C 0 1 Y N N -14.407 26.911 -25.479 0.269 -1.608 -0.134 C2 7N9 10 7N9 C3 C8 C 0 1 Y N N -15.401 26.602 -24.565 -1.098 -1.419 -0.188 C3 7N9 11 7N9 H8 H1 H 0 1 N N N -14.982 23.258 -24.422 -1.215 1.902 0.404 H8 7N9 12 7N9 H10 H2 H 0 1 N N N -12.846 23.542 -27.244 0.911 2.711 1.034 H10 7N9 13 7N9 H9 H3 H 0 1 N N N -13.168 22.525 -25.798 2.287 1.599 1.232 H9 7N9 14 7N9 HN3 H4 H 0 1 N N N -11.454 23.759 -24.650 2.575 1.639 -1.135 HN3 7N9 15 7N9 HN2 H5 H 0 1 N N N -10.838 23.083 -26.003 1.301 2.668 -1.319 HN2 7N9 16 7N9 HN1 H6 H 0 1 N N N -11.161 24.683 -25.964 2.656 3.168 -0.526 HN1 7N9 17 7N9 H3 H7 H 0 1 N N N -11.477 27.490 -27.980 2.524 -2.701 0.712 H3 7N9 18 7N9 H5 H8 H 0 1 N N N -13.232 27.834 -27.813 2.629 -2.389 -1.038 H5 7N9 19 7N9 H4 H9 H 0 1 N N N -12.127 28.112 -26.425 4.025 -2.047 0.013 H4 7N9 20 7N9 H6 H10 H 0 1 N N N -14.269 27.933 -25.801 0.685 -2.593 -0.285 H6 7N9 21 7N9 H7 H11 H 0 1 N N N -16.038 27.377 -24.164 -1.751 -2.258 -0.377 H7 7N9 22 # 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 7N9 C O SING N N 1 7N9 O C1 SING N N 2 7N9 C7 N SING N N 3 7N9 C7 C6 SING N N 4 7N9 C1 C6 DOUB Y N 5 7N9 C1 C2 SING Y N 6 7N9 C6 C5 SING Y N 7 7N9 C2 C3 DOUB Y N 8 7N9 C5 C4 DOUB Y N 9 7N9 C3 C4 SING Y N 10 7N9 C4 CL SING N N 11 7N9 C5 H8 SING N N 12 7N9 C7 H10 SING N N 13 7N9 C7 H9 SING N N 14 7N9 N HN2 SING N N 15 7N9 N HN1 SING N N 16 7N9 C H3 SING N N 17 7N9 C H5 SING N N 18 7N9 C H4 SING N N 19 7N9 C2 H6 SING N N 20 7N9 C3 H7 SING N N 21 7N9 N HN3 SING N N 22 # 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 7N9 InChI InChI 1.03 "InChI=1S/C8H10ClNO/c1-11-8-3-2-7(9)4-6(8)5-10/h2-4H,5,10H2,1H3/p+1" 7N9 InChIKey InChI 1.03 GIGGUFCYUVFLJZ-UHFFFAOYSA-O 7N9 SMILES_CANONICAL CACTVS 3.385 "COc1ccc(Cl)cc1C[NH3+]" 7N9 SMILES CACTVS 3.385 "COc1ccc(Cl)cc1C[NH3+]" 7N9 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "COc1ccc(cc1C[NH3+])Cl" 7N9 SMILES "OpenEye OEToolkits" 2.0.6 "COc1ccc(cc1C[NH3+])Cl" # 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 7N9 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "(5-chloranyl-2-methoxy-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 7N9 "Create component" 2016-11-24 EBI 7N9 "Initial release" 2017-12-20 RCSB 7N9 "Modify formal charge" 2018-02-15 EBI #