data_A1CMX
# 
_chem_comp.id                                    A1CMX 
_chem_comp.name                                  "2-tert-butyl-1,3-dioxo-2,3-dihydro-1H-isoindole-5-carboxylic acid" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C13 H13 N O4" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2025-08-07 
_chem_comp.pdbx_modified_date                    2025-11-21 
_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                        247.247 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1CMX 
_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        9PXO 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  RCSB 
_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 
A1CMX C2  C1  C 0 1 N N N N N N -41.156 -38.158 50.785 1.336  1.185  0.002  C2  A1CMX 1  
A1CMX C7  C2  C 0 1 N N N N N N -38.019 -36.794 51.317 3.710  -1.092 -1.252 C7  A1CMX 2  
A1CMX C6  C3  C 0 1 N N N N N N -37.723 -38.068 49.202 3.720  -1.086 1.247  C6  A1CMX 3  
A1CMX C5  C4  C 0 1 N N N N N N -38.403 -39.253 51.256 4.088  1.042  -0.009 C5  A1CMX 4  
A1CMX C4  C5  C 0 1 N N N N N N -38.553 -37.949 50.478 3.337  -0.291 -0.003 C4  A1CMX 5  
A1CMX O1  O1  O 0 1 N N N N N N -41.183 -39.027 51.639 1.939  2.239  -0.003 O1  A1CMX 6  
A1CMX C8  C6  C 0 1 N N N N N N -40.359 -36.663 49.192 0.954  -1.000 0.009  C8  A1CMX 7  
A1CMX C12 C7  C 0 1 N N N N N N -44.971 -34.667 48.279 -4.136 -0.431 -0.004 C12 A1CMX 8  
A1CMX C11 C8  C 0 1 Y N N N N N -44.047 -35.687 48.900 -2.744 0.070  -0.005 C11 A1CMX 9  
A1CMX C10 C9  C 0 1 Y N N N N N -42.689 -35.664 48.598 -1.678 -0.834 -0.000 C10 A1CMX 10 
A1CMX C9  C10 C 0 1 Y N N N N N -41.828 -36.542 49.263 -0.378 -0.358 0.004  C9  A1CMX 11 
A1CMX C15 C11 C 0 1 Y N N N N N -44.527 -36.593 49.856 -2.499 1.443  0.004  C15 A1CMX 12 
A1CMX C16 C12 C 0 1 Y N N N N N -43.665 -37.461 50.508 -1.199 1.920  0.003  C16 A1CMX 13 
A1CMX C17 C13 C 0 1 Y N N N N N -42.316 -37.424 50.202 -0.137 1.031  0.003  C17 A1CMX 14 
A1CMX N3  N1  N 0 1 N N N N N N -40.009 -37.654 50.138 1.894  -0.039 0.002  N3  A1CMX 15 
A1CMX O13 O2  O 0 1 N N N N N N -44.445 -33.675 47.704 -5.165 0.438  0.005  O13 A1CMX 16 
A1CMX O14 O3  O 0 1 N N N N N N -46.204 -34.859 48.369 -4.351 -1.626 -0.011 O14 A1CMX 17 
A1CMX O18 O4  O 0 1 N N N N N N -39.589 -36.030 48.502 1.164  -2.197 0.011  O18 A1CMX 18 
A1CMX H7A H1  H 0 1 N N N N N N -36.967 -36.984 51.576 4.784  -1.280 -1.256 H7A A1CMX 19 
A1CMX H7B H2  H 0 1 N N N N N N -38.092 -35.859 50.742 3.175  -2.042 -1.247 H7B A1CMX 20 
A1CMX H7C H3  H 0 1 N N N N N N -38.613 -36.705 52.239 3.437  -0.526 -2.142 H7C A1CMX 21 
A1CMX H6A H4  H 0 1 N N N N N N -36.676 -38.281 49.464 3.455  -0.516 2.136  H6A A1CMX 22 
A1CMX H6B H5  H 0 1 N N N N N N -38.119 -38.886 48.582 3.185  -2.036 1.251  H6B A1CMX 23 
A1CMX H6C H6  H 0 1 N N N N N N -37.776 -37.123 48.641 4.794  -1.274 1.243  H6C A1CMX 24 
A1CMX H5A H7  H 0 1 N N N N N N -37.340 -39.427 51.480 5.162  0.854  -0.013 H5A A1CMX 25 
A1CMX H5B H8  H 0 1 N N N N N N -38.970 -39.186 52.196 3.815  1.609  -0.900 H5B A1CMX 26 
A1CMX H5C H9  H 0 1 N N N N N N -38.792 -40.087 50.653 3.822  1.613  0.880  H5C A1CMX 27 
A1CMX H10 H10 H 0 1 N N N N N N -42.305 -34.976 47.859 -1.867 -1.898 -0.006 H10 A1CMX 28 
A1CMX H15 H11 H 0 1 N N N N N N -45.582 -36.615 50.087 -3.327 2.137  -0.000 H15 A1CMX 29 
A1CMX H16 H12 H 0 1 N N N N N N -44.041 -38.156 51.244 -1.014 2.984  0.002  H16 A1CMX 30 
A1CMX H1  H13 H 0 1 N N N N N N -45.127 -33.111 47.358 -6.056 0.064  0.005  H1  A1CMX 31 
# 
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 
A1CMX O1  C2  DOUB N N 1  
A1CMX C2  N3  SING N N 2  
A1CMX N3  C4  SING N N 3  
A1CMX C4  C5  SING N N 4  
A1CMX C4  C6  SING N N 5  
A1CMX C4  C7  SING N N 6  
A1CMX N3  C8  SING N N 7  
A1CMX C8  C9  SING N N 8  
A1CMX C9  C10 DOUB Y N 9  
A1CMX C10 C11 SING Y N 10 
A1CMX C11 C12 SING N N 11 
A1CMX C12 O13 SING N N 12 
A1CMX C12 O14 DOUB N N 13 
A1CMX C11 C15 DOUB Y N 14 
A1CMX C15 C16 SING Y N 15 
A1CMX C16 C17 DOUB Y N 16 
A1CMX C8  O18 DOUB N N 17 
A1CMX C17 C2  SING N N 18 
A1CMX C17 C9  SING Y N 19 
A1CMX C7  H7A SING N N 20 
A1CMX C7  H7B SING N N 21 
A1CMX C7  H7C SING N N 22 
A1CMX C6  H6A SING N N 23 
A1CMX C6  H6B SING N N 24 
A1CMX C6  H6C SING N N 25 
A1CMX C5  H5A SING N N 26 
A1CMX C5  H5B SING N N 27 
A1CMX C5  H5C SING N N 28 
A1CMX C10 H10 SING N N 29 
A1CMX C15 H15 SING N N 30 
A1CMX C16 H16 SING N N 31 
A1CMX O13 H1  SING N N 32 
# 
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 
A1CMX SMILES           ACDLabs              14.52   "O=C(O)c1ccc2C(=O)N(C(=O)c2c1)C(C)(C)C"                                                       
A1CMX InChI            InChI                1.06    "InChI=1S/C13H13NO4/c1-13(2,3)14-10(15)8-5-4-7(12(17)18)6-9(8)11(14)16/h4-6H,1-3H3,(H,17,18)" 
A1CMX InChIKey         InChI                1.06    XBMWXWYNYYVTMK-UHFFFAOYSA-N                                                                   
A1CMX SMILES_CANONICAL CACTVS               3.385   "CC(C)(C)N1C(=O)c2ccc(cc2C1=O)C(O)=O"                                                         
A1CMX SMILES           CACTVS               3.385   "CC(C)(C)N1C(=O)c2ccc(cc2C1=O)C(O)=O"                                                         
A1CMX SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "CC(C)(C)N1C(=O)c2ccc(cc2C1=O)C(=O)O"                                                         
A1CMX SMILES           "OpenEye OEToolkits" 3.1.0.0 "CC(C)(C)N1C(=O)c2ccc(cc2C1=O)C(=O)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 
A1CMX "SYSTEMATIC NAME" ACDLabs              14.52   "2-tert-butyl-1,3-dioxo-2,3-dihydro-1H-isoindole-5-carboxylic acid" 
A1CMX "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "2-~{tert}-butyl-1,3-bis(oxidanylidene)isoindole-5-carboxylic acid" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1CMX "Create component" 2025-08-07 RCSB 
A1CMX "Initial release"  2025-11-26 RCSB 
# 
