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                    2025-08-01 
_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 
_chem_comp.pdbx_pcm                              Y 
# 
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.pdbx_backbone_atom_flag 
_chem_comp_atom.pdbx_n_terminal_atom_flag 
_chem_comp_atom.pdbx_c_terminal_atom_flag 
_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 N 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 N 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 N 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 N 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 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 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 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 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 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 N 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 N 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 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 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 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 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 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 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 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 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 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 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 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 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 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+]"                                             
# 
_pdbx_chem_comp_identifier.comp_id           8G2 
_pdbx_chem_comp_identifier.type              "SYSTEMATIC NAME" 
_pdbx_chem_comp_identifier.program           "OpenEye OEToolkits" 
_pdbx_chem_comp_identifier.program_version   2.0.6 
_pdbx_chem_comp_identifier.identifier        "(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 
8G2 "Modify PCM"           2025-08-01 RCSB 
# 
_pdbx_chem_comp_pcm.pcm_id                             1 
_pdbx_chem_comp_pcm.comp_id                            8G2 
_pdbx_chem_comp_pcm.modified_residue_id                ? 
_pdbx_chem_comp_pcm.type                               None 
_pdbx_chem_comp_pcm.category                           "Non-standard residue" 
_pdbx_chem_comp_pcm.position                           "Amino-acid side chain and backbone" 
_pdbx_chem_comp_pcm.polypeptide_position               C-terminal 
_pdbx_chem_comp_pcm.comp_id_linking_atom               ? 
_pdbx_chem_comp_pcm.modified_residue_id_linking_atom   ? 
_pdbx_chem_comp_pcm.uniprot_specific_ptm_accession     ? 
_pdbx_chem_comp_pcm.uniprot_generic_ptm_accession      ? 
# 
