data_8G2 # _chem_comp.id 8G2 _chem_comp.name "(4-methoxycarbonylphenyl)methylazanium" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C9 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 2017-02-06 _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 166.197 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 8G2 _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 5N1H _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 8G2 C4 C1 C 0 1 Y N N -14.316 3.136 -29.934 1.335 1.182 -0.301 C4 8G2 1 8G2 C5 C2 C 0 1 Y N N -14.592 1.793 -30.130 2.107 0.034 -0.320 C5 8G2 2 8G2 C6 C3 C 0 1 Y N N -13.575 0.875 -29.923 1.511 -1.210 -0.220 C6 8G2 3 8G2 C7 C4 C 0 1 Y N N -12.313 1.285 -29.534 0.140 -1.314 -0.101 C7 8G2 4 8G2 C8 C5 C 0 1 N N N -15.960 1.342 -30.562 3.605 0.140 -0.450 C8 8G2 5 8G2 O1 O1 O 0 1 N N N -9.771 2.342 -28.673 -2.640 -1.355 0.133 O1 8G2 6 8G2 C1 C6 C 0 1 N N N -10.697 3.083 -28.904 -2.113 -0.263 0.046 C1 8G2 7 8G2 O O2 O 0 1 N N N -10.635 4.406 -28.770 -2.868 0.852 0.064 O 8G2 8 8G2 C C7 C 0 1 N N N -9.402 4.933 -28.238 -4.303 0.675 0.191 C 8G2 9 8G2 C2 C8 C 0 1 Y N N -12.037 2.632 -29.339 -0.645 -0.160 -0.081 C2 8G2 10 8G2 C3 C9 C 0 1 Y N N -13.056 3.555 -29.546 -0.036 1.093 -0.183 C3 8G2 11 8G2 N N1 N 1 1 N N N -16.477 0.225 -29.730 4.208 0.230 0.886 N 8G2 12 8G2 H7 H1 H 0 1 N N N -15.096 3.867 -30.086 1.808 2.151 -0.376 H7 8G2 13 8G2 H8 H2 H 0 1 N N N -13.771 -0.177 -30.068 2.119 -2.102 -0.235 H8 8G2 14 8G2 H9 H3 H 0 1 N N N -11.535 0.551 -29.381 -0.324 -2.286 -0.024 H9 8G2 15 8G2 H11 H4 H 0 1 N N N -16.654 2.192 -30.483 3.988 -0.743 -0.963 H11 8G2 16 8G2 H10 H5 H 0 1 N N N -15.908 1.008 -31.609 3.858 1.031 -1.024 H10 8G2 17 8G2 H4 H6 H 0 1 N N N -9.469 6.029 -28.174 -4.791 1.650 0.193 H4 8G2 18 8G2 H3 H7 H 0 1 N N N -9.228 4.517 -27.235 -4.672 0.086 -0.648 H3 8G2 19 8G2 H5 H8 H 0 1 N N N -8.569 4.655 -28.900 -4.524 0.156 1.124 H5 8G2 20 8G2 H6 H9 H 0 1 N N N -12.862 4.608 -29.403 -0.638 1.990 -0.164 H6 8G2 21 8G2 H2 H10 H 0 1 N N N -17.385 -0.040 -30.054 5.210 0.301 0.799 H2 8G2 22 8G2 H H11 H 0 1 N N N -15.858 -0.557 -29.800 3.853 1.047 1.361 H 8G2 23 8G2 H1 H12 H 0 1 N N N -16.536 0.519 -28.776 3.974 -0.596 1.417 H1 8G2 24 # 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 8G2 C8 C5 SING N N 1 8G2 C8 N SING N N 2 8G2 C5 C4 DOUB Y N 3 8G2 C5 C6 SING Y N 4 8G2 C4 C3 SING Y N 5 8G2 C6 C7 DOUB Y N 6 8G2 C3 C2 DOUB Y N 7 8G2 C7 C2 SING Y N 8 8G2 C2 C1 SING N N 9 8G2 C1 O SING N N 10 8G2 C1 O1 DOUB N N 11 8G2 O C SING N N 12 8G2 C4 H7 SING N N 13 8G2 C6 H8 SING N N 14 8G2 C7 H9 SING N N 15 8G2 C8 H11 SING N N 16 8G2 C8 H10 SING N N 17 8G2 C H4 SING N N 18 8G2 C H3 SING N N 19 8G2 C H5 SING N N 20 8G2 C3 H6 SING N N 21 8G2 N H2 SING N N 22 8G2 N H SING N N 23 8G2 N H1 SING N N 24 # 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 8G2 InChI InChI 1.03 "InChI=1S/C9H11NO2/c1-12-9(11)8-4-2-7(6-10)3-5-8/h2-5H,6,10H2,1H3/p+1" 8G2 InChIKey InChI 1.03 AQBJGAUQEJFPKZ-UHFFFAOYSA-O 8G2 SMILES_CANONICAL CACTVS 3.385 "COC(=O)c1ccc(C[NH3+])cc1" 8G2 SMILES CACTVS 3.385 "COC(=O)c1ccc(C[NH3+])cc1" 8G2 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "COC(=O)c1ccc(cc1)C[NH3+]" 8G2 SMILES "OpenEye OEToolkits" 2.0.6 "COC(=O)c1ccc(cc1)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 8G2 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "(4-methoxycarbonylphenyl)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 8G2 "Create component" 2017-02-06 EBI 8G2 "Modify formal charge" 2017-10-06 EBI 8G2 "Initial release" 2018-02-28 RCSB #