data_A1IGI
# 
_chem_comp.id                                    A1IGI 
_chem_comp.name                                  N,N-dimethyl-3-oxidanyl-benzamide 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C9 H11 N O2" 
_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                        165.189 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1IGI 
_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        9FWU 
_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 
A1IGI N1  N1  N 0 1 N N N N N N -16.309 21.472 26.107 -2.349 -0.152 0.229  N1  A1IGI 1  
A1IGI C4  C1  C 0 1 Y N N N N N -18.390 21.506 27.431 0.051  0.060  -0.207 C4  A1IGI 2  
A1IGI C5  C2  C 0 1 Y N N N N N -18.392 22.818 27.892 1.109  0.902  0.136  C5  A1IGI 3  
A1IGI C6  C3  C 0 1 Y N N N N N -19.159 23.161 28.998 2.401  0.404  0.174  C6  A1IGI 4  
A1IGI C7  C4  C 0 1 Y N N N N N -19.939 22.213 29.639 2.640  -0.929 -0.128 C7  A1IGI 5  
A1IGI C8  C5  C 0 1 Y N N N N N -19.953 20.918 29.168 1.593  -1.765 -0.469 C8  A1IGI 6  
A1IGI C1  C6  C 0 1 N N N N N N -15.509 22.108 27.143 -2.102 -1.510 0.719  C1  A1IGI 7  
A1IGI C2  C7  C 0 1 N N N N N N -15.604 21.238 24.854 -3.702 0.408  0.271  C2  A1IGI 8  
A1IGI C3  C8  C 0 1 N N N N N N -17.577 21.055 26.247 -1.330 0.585  -0.256 C3  A1IGI 9  
A1IGI O1  O1  O 0 1 N N N N N N -18.105 20.319 25.410 -1.546 1.682  -0.733 O1  A1IGI 10 
A1IGI C9  C9  C 0 1 Y N N N N N -19.208 20.574 28.056 0.302  -1.280 -0.509 C9  A1IGI 11 
A1IGI O2  O2  O 0 1 N N N N N N -19.172 24.447 29.453 3.434  1.222  0.508  O2  A1IGI 12 
A1IGI H7  H1  H 0 1 N N N N N N -17.798 23.569 27.391 0.921  1.940  0.371  H7  A1IGI 13 
A1IGI H8  H2  H 0 1 N N N N N N -20.531 22.486 30.500 3.649  -1.315 -0.098 H8  A1IGI 14 
A1IGI H9  H3  H 0 1 N N N N N N -20.548 20.169 29.670 1.786  -2.801 -0.704 H9  A1IGI 15 
A1IGI H1  H4  H 0 1 N N N N N N -16.120 22.244 28.047 -2.134 -2.209 -0.116 H1  A1IGI 16 
A1IGI H2  H5  H 0 1 N N N N N N -14.642 21.473 27.379 -1.121 -1.553 1.192  H2  A1IGI 17 
A1IGI H3  H6  H 0 1 N N N N N N -15.159 23.088 26.786 -2.868 -1.778 1.447  H3  A1IGI 18 
A1IGI H5  H7  H 0 1 N N N N N N -16.283 20.757 24.135 -3.689 1.422  -0.129 H5  A1IGI 19 
A1IGI H6  H8  H 0 1 N N N N N N -15.256 22.198 24.444 -4.370 -0.210 -0.330 H6  A1IGI 20 
A1IGI H4  H9  H 0 1 N N N N N N -14.740 20.583 25.037 -4.055 0.428  1.302  H4  A1IGI 21 
A1IGI H10 H10 H 0 1 N N N N N N -19.263 19.568 27.668 -0.514 -1.936 -0.775 H10 A1IGI 22 
A1IGI H11 H11 H 0 1 N N N N N N -19.742 24.510 30.210 3.626  1.246  1.455  H11 A1IGI 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 
A1IGI C1 N1  SING N N 1  
A1IGI N1 C2  SING N N 2  
A1IGI N1 C3  SING N N 3  
A1IGI C3 O1  DOUB N N 4  
A1IGI C3 C4  SING N N 5  
A1IGI C4 C5  DOUB Y N 6  
A1IGI C5 C6  SING Y N 7  
A1IGI C6 C7  DOUB Y N 8  
A1IGI C7 C8  SING Y N 9  
A1IGI C8 C9  DOUB Y N 10 
A1IGI C6 O2  SING N N 11 
A1IGI C4 C9  SING Y N 12 
A1IGI C5 H7  SING N N 13 
A1IGI C7 H8  SING N N 14 
A1IGI C8 H9  SING N N 15 
A1IGI C1 H1  SING N N 16 
A1IGI C1 H2  SING N N 17 
A1IGI C1 H3  SING N N 18 
A1IGI C2 H5  SING N N 19 
A1IGI C2 H6  SING N N 20 
A1IGI C2 H4  SING N N 21 
A1IGI C9 H10 SING N N 22 
A1IGI O2 H11 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 
A1IGI InChI            InChI                1.06  "InChI=1S/C9H11NO2/c1-10(2)9(12)7-4-3-5-8(11)6-7/h3-6,11H,1-2H3" 
A1IGI InChIKey         InChI                1.06  TULKODADVOEVTR-UHFFFAOYSA-N                                      
A1IGI SMILES_CANONICAL CACTVS               3.385 "CN(C)C(=O)c1cccc(O)c1"                                          
A1IGI SMILES           CACTVS               3.385 "CN(C)C(=O)c1cccc(O)c1"                                          
A1IGI SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CN(C)C(=O)c1cccc(c1)O"                                          
A1IGI SMILES           "OpenEye OEToolkits" 2.0.7 "CN(C)C(=O)c1cccc(c1)O"                                          
# 
_pdbx_chem_comp_identifier.comp_id           A1IGI 
_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},~{N}-dimethyl-3-oxidanyl-benzamide" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1IGI "Create component" 2024-07-01 PDBE 
A1IGI "Initial release"  2025-07-09 RCSB 
# 
