data_A1IGK
# 
_chem_comp.id                                    A1IGK 
_chem_comp.name                                  N-methylbenzamide 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C8 H9 N O" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-07-01 
_chem_comp.pdbx_modified_date                    2025-07-04 
_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                        135.163 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1IGK 
_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        9FWP 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBE 
_chem_comp.pdbx_pcm                              ? 
# 
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_n_terminal_atom_flag 
_chem_comp_atom.pdbx_backbone_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 
A1IGK N1 N1 N 0 1 N N N N N N -15.953 8.854 -37.812 -2.062 0.748  -0.001 N1 A1IGK 1  
A1IGK C4 C1 C 0 1 Y N N N N N -13.522 6.574 -36.550 1.092  -1.209 -0.000 C4 A1IGK 2  
A1IGK C5 C2 C 0 1 Y N N N N N -12.944 6.172 -35.358 2.457  -1.012 -0.003 C5 A1IGK 3  
A1IGK C6 C3 C 0 1 Y N N N N N -12.959 7.008 -34.266 2.974  0.272  -0.002 C6 A1IGK 4  
A1IGK C7 C4 C 0 1 Y N N N N N -13.524 8.260 -34.365 2.126  1.365  0.002  C7 A1IGK 5  
A1IGK C8 C5 C 0 1 Y N N N N N -14.122 8.664 -35.546 0.759  1.182  0.005  C8 A1IGK 6  
A1IGK C1 C6 C 0 1 N N N N N N -16.740 9.197 -38.982 -3.513 0.546  -0.004 C1 A1IGK 7  
A1IGK C2 C7 C 0 1 N N N N N N -14.781 8.237 -37.930 -1.233 -0.314 0.001  C2 A1IGK 8  
A1IGK C3 C8 C 0 1 Y N N N N N -14.113 7.825 -36.652 0.231  -0.110 -0.002 C3 A1IGK 9  
A1IGK O1 O1 O 0 1 N N N N N N -14.266 8.002 -39.025 -1.690 -1.441 0.005  O1 A1IGK 10 
A1IGK H4 H1 H 0 1 N N N N N N -16.298 9.085 -36.902 -1.697 1.648  -0.004 H4 A1IGK 11 
A1IGK H5 H2 H 0 1 N N N N N N -13.513 5.912 -37.403 0.690  -2.211 -0.001 H5 A1IGK 12 
A1IGK H6 H3 H 0 1 N N N N N N -12.480 5.199 -35.285 3.125  -1.861 -0.006 H6 A1IGK 13 
A1IGK H7 H4 H 0 1 N N N N N N -12.528 6.683 -33.331 4.043  0.421  -0.004 H7 A1IGK 14 
A1IGK H8 H5 H 0 1 N N N N N N -13.500 8.929 -33.518 2.536  2.365  0.003  H8 A1IGK 15 
A1IGK H9 H6 H 0 1 N N N N N N -14.596 9.633 -35.607 0.098  2.036  0.009  H9 A1IGK 16 
A1IGK H3 H7 H 0 1 N N N N N N -17.667 9.698 -38.667 -3.800 -0.013 -0.895 H3 A1IGK 17 
A1IGK H2 H8 H 0 1 N N N N N N -16.160 9.872 -39.629 -3.803 -0.013 0.885  H2 A1IGK 18 
A1IGK H1 H9 H 0 1 N N N N N N -16.989 8.281 -39.538 -4.015 1.514  -0.005 H1 A1IGK 19 
# 
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 
A1IGK C1 N1 SING N N 1  
A1IGK N1 C2 SING N N 2  
A1IGK C2 C3 SING N N 3  
A1IGK C3 C4 DOUB Y N 4  
A1IGK C4 C5 SING Y N 5  
A1IGK C5 C6 DOUB Y N 6  
A1IGK C6 C7 SING Y N 7  
A1IGK C7 C8 DOUB Y N 8  
A1IGK C2 O1 DOUB N N 9  
A1IGK C3 C8 SING Y N 10 
A1IGK N1 H4 SING N N 11 
A1IGK C4 H5 SING N N 12 
A1IGK C5 H6 SING N N 13 
A1IGK C6 H7 SING N N 14 
A1IGK C7 H8 SING N N 15 
A1IGK C8 H9 SING N N 16 
A1IGK C1 H3 SING N N 17 
A1IGK C1 H2 SING N N 18 
A1IGK C1 H1 SING N N 19 
# 
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 
A1IGK InChI            InChI                1.06  "InChI=1S/C8H9NO/c1-9-8(10)7-5-3-2-4-6-7/h2-6H,1H3,(H,9,10)" 
A1IGK InChIKey         InChI                1.06  NCCHARWOCKOHIH-UHFFFAOYSA-N                                  
A1IGK SMILES_CANONICAL CACTVS               3.385 "CNC(=O)c1ccccc1"                                            
A1IGK SMILES           CACTVS               3.385 "CNC(=O)c1ccccc1"                                            
A1IGK SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CNC(=O)c1ccccc1"                                            
A1IGK SMILES           "OpenEye OEToolkits" 2.0.7 "CNC(=O)c1ccccc1"                                            
# 
_pdbx_chem_comp_identifier.comp_id           A1IGK 
_pdbx_chem_comp_identifier.type              "SYSTEMATIC NAME" 
_pdbx_chem_comp_identifier.program           "OpenEye OEToolkits" 
_pdbx_chem_comp_identifier.program_version   2.0.7 
_pdbx_chem_comp_identifier.identifier        "~{N}-methylbenzamide" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1IGK "Create component" 2024-07-01 PDBE 
A1IGK "Initial release"  2025-07-09 RCSB 
# 
