data_A1A0J
# 
_chem_comp.id                                    A1A0J 
_chem_comp.name                                  "(3S)-3-(3-methyl-2-oxo-2,3-dihydro-1H-1,3-benzimidazol-1-yl)piperidine-2,6-dione" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C13 H13 N3 O3" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-07-30 
_chem_comp.pdbx_modified_date                    2024-08-23 
_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                        259.261 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1A0J 
_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        9CUO 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  RCSB 
# 
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 
A1A0J N1  N1  N 0 1 N N N N N N 38.509 48.761 -2.072 -1.243 -1.605 -0.245 N1  A1A0J 1  
A1A0J N3  N2  N 0 1 N N N N N N 33.485 45.957 -2.903 2.886  0.412  -0.769 N3  A1A0J 2  
A1A0J C4  C1  C 0 1 Y N N N N N 37.470 45.578 -3.259 -2.372 1.715  0.331  C4  A1A0J 3  
A1A0J C5  C2  C 0 1 Y N N N N N 38.646 44.843 -3.244 -3.750 1.634  0.332  C5  A1A0J 4  
A1A0J C6  C3  C 0 1 Y N N N N N 39.840 45.402 -2.830 -4.379 0.417  0.133  C6  A1A0J 5  
A1A0J C7  C4  C 0 1 N N N N N N 37.170 49.044 -2.291 -0.052 -0.984 -0.149 C7  A1A0J 6  
A1A0J C8  C5  C 0 1 N N S N N N 35.143 47.773 -3.025 0.811  1.335  0.234  C8  A1A0J 7  
A1A0J C10 C6  C 0 1 N N N N N N 32.811 46.381 -4.026 3.153  -0.286 0.345  C10 A1A0J 8  
A1A0J C13 C7  C 0 1 N N N N N N 39.491 49.752 -1.678 -1.446 -3.036 -0.486 C13 A1A0J 9  
A1A0J C1  C8  C 0 1 Y N N N N N 39.934 46.728 -2.444 -3.633 -0.728 -0.066 C1  A1A0J 10 
A1A0J C2  C9  C 0 1 Y N N N N N 38.766 47.459 -2.439 -2.248 -0.656 -0.071 C2  A1A0J 11 
A1A0J C3  C10 C 0 1 Y N N N N N 37.554 46.894 -2.840 -1.614 0.571  0.130  C3  A1A0J 12 
A1A0J N2  N3  N 0 1 N N N N N N 36.577 47.872 -2.723 -0.243 0.330  0.075  N2  A1A0J 13 
A1A0J O1  O1  O 0 1 N N N N N N 36.582 50.101 -2.050 1.032  -1.527 -0.249 O1  A1A0J 14 
A1A0J C9  C11 C 0 1 N N N N N N 34.579 46.548 -2.330 1.808  1.201  -0.887 C9  A1A0J 15 
A1A0J C11 C12 C 0 1 N N N N N N 33.373 47.564 -4.743 2.237  -0.232 1.539  C11 A1A0J 16 
A1A0J C12 C13 C 0 1 N N N N N N 34.868 47.768 -4.521 1.534  1.129  1.573  C12 A1A0J 17 
A1A0J O2  O2  O 0 1 N N N N N N 35.068 46.077 -1.321 1.632  1.817  -1.916 O2  A1A0J 18 
A1A0J O3  O3  O 0 1 N N N N N N 31.828 45.770 -4.399 4.150  -0.974 0.391  O3  A1A0J 19 
A1A0J H1  H1  H 0 1 N N N N N N 33.139 45.130 -2.459 3.500  0.347  -1.518 H1  A1A0J 20 
A1A0J H2  H2  H 0 1 N N N N N N 36.535 45.145 -3.582 -1.885 2.666  0.487  H2  A1A0J 21 
A1A0J H3  H3  H 0 1 N N N N N N 38.628 43.811 -3.563 -4.341 2.525  0.489  H3  A1A0J 22 
A1A0J H4  H4  H 0 1 N N N N N N 40.727 44.786 -2.807 -5.458 0.362  0.135  H4  A1A0J 23 
A1A0J H5  H5  H 0 1 N N N N N N 34.642 48.655 -2.600 0.370  2.332  0.212  H5  A1A0J 24 
A1A0J H6  H6  H 0 1 N N N N N N 38.983 50.699 -1.442 -0.479 -3.530 -0.577 H6  A1A0J 25 
A1A0J H7  H7  H 0 1 N N N N N N 40.034 49.397 -0.790 -1.999 -3.469 0.347  H7  A1A0J 26 
A1A0J H8  H8  H 0 1 N N N N N N 40.201 49.912 -2.503 -2.012 -3.172 -1.408 H8  A1A0J 27 
A1A0J H9  H9  H 0 1 N N N N N N 40.878 47.169 -2.160 -4.126 -1.676 -0.221 H9  A1A0J 28 
A1A0J H10 H10 H 0 1 N N N N N N 32.845 48.464 -4.394 1.492  -1.025 1.466  H10 A1A0J 29 
A1A0J H11 H11 H 0 1 N N N N N N 33.198 47.431 -5.821 2.821  -0.363 2.450  H11 A1A0J 30 
A1A0J H12 H12 H 0 1 N N N N N N 35.428 46.950 -4.997 2.271  1.918  1.720  H12 A1A0J 31 
A1A0J H13 H13 H 0 1 N N N N N N 35.179 48.728 -4.958 0.808  1.146  2.386  H13 A1A0J 32 
# 
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 
A1A0J C11 C12 SING N N 1  
A1A0J C11 C10 SING N N 2  
A1A0J C12 C8  SING N N 3  
A1A0J O3  C10 DOUB N N 4  
A1A0J C10 N3  SING N N 5  
A1A0J C4  C5  DOUB Y N 6  
A1A0J C4  C3  SING Y N 7  
A1A0J C5  C6  SING Y N 8  
A1A0J C8  N2  SING N N 9  
A1A0J C8  C9  SING N N 10 
A1A0J N3  C9  SING N N 11 
A1A0J C3  N2  SING N N 12 
A1A0J C3  C2  DOUB Y N 13 
A1A0J C6  C1  DOUB Y N 14 
A1A0J N2  C7  SING N N 15 
A1A0J C1  C2  SING Y N 16 
A1A0J C2  N1  SING N N 17 
A1A0J C9  O2  DOUB N N 18 
A1A0J C7  N1  SING N N 19 
A1A0J C7  O1  DOUB N N 20 
A1A0J N1  C13 SING N N 21 
A1A0J N3  H1  SING N N 22 
A1A0J C4  H2  SING N N 23 
A1A0J C5  H3  SING N N 24 
A1A0J C6  H4  SING N N 25 
A1A0J C8  H5  SING N N 26 
A1A0J C13 H6  SING N N 27 
A1A0J C13 H7  SING N N 28 
A1A0J C13 H8  SING N N 29 
A1A0J C1  H9  SING N N 30 
A1A0J C11 H10 SING N N 31 
A1A0J C11 H11 SING N N 32 
A1A0J C12 H12 SING N N 33 
A1A0J C12 H13 SING N N 34 
# 
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 
A1A0J SMILES           ACDLabs              12.01 "O=C1NC(=O)CCC1N1c2ccccc2N(C)C1=O"                                                                                        
A1A0J InChI            InChI                1.06  "InChI=1S/C13H13N3O3/c1-15-8-4-2-3-5-9(8)16(13(15)19)10-6-7-11(17)14-12(10)18/h2-5,10H,6-7H2,1H3,(H,14,17,18)/t10-/m0/s1" 
A1A0J InChIKey         InChI                1.06  VFDZUWPTOYTMAL-JTQLQIEISA-N                                                                                               
A1A0J SMILES_CANONICAL CACTVS               3.385 "CN1C(=O)N([C@H]2CCC(=O)NC2=O)c3ccccc13"                                                                                  
A1A0J SMILES           CACTVS               3.385 "CN1C(=O)N([CH]2CCC(=O)NC2=O)c3ccccc13"                                                                                   
A1A0J SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CN1c2ccccc2N(C1=O)[C@H]3CCC(=O)NC3=O"                                                                                    
A1A0J SMILES           "OpenEye OEToolkits" 2.0.7 "CN1c2ccccc2N(C1=O)C3CCC(=O)NC3=O"                                                                                        
# 
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 
A1A0J "SYSTEMATIC NAME" ACDLabs              12.01 "(3S)-3-(3-methyl-2-oxo-2,3-dihydro-1H-1,3-benzimidazol-1-yl)piperidine-2,6-dione" 
A1A0J "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "(3~{S})-3-(3-methyl-2-oxidanylidene-benzimidazol-1-yl)piperidine-2,6-dione"       
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1A0J "Create component" 2024-07-30 RCSB 
A1A0J "Initial release"  2024-08-28 RCSB 
# 
