data_A1B8M
# 
_chem_comp.id                                    A1B8M 
_chem_comp.name                                  "N-(2,3-dihydro-1H-isoindol-5-yl)-3,3-dimethyl-2-oxo-2,3-dihydro-1H-indole-5-carboxamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C19 H19 N3 O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2025-04-11 
_chem_comp.pdbx_modified_date                    2025-04-18 
_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                        321.373 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1B8M 
_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        7IA5 
_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 
A1B8M N1  N1  N 0 1 N N N N N N -8.617  4.684 -19.716 5.023  1.396  0.250  N1  A1B8M 1  
A1B8M N3  N2  N 0 1 N N N N N N -9.221  2.959 -7.640  -7.412 0.396  -0.110 N3  A1B8M 2  
A1B8M C4  C1  C 0 1 N N N N N N -7.386  5.072 -20.112 5.718  0.269  0.022  C4  A1B8M 3  
A1B8M C5  C2  C 0 1 Y N N N N N -8.778  4.820 -18.325 3.648  1.187  0.213  C5  A1B8M 4  
A1B8M C6  C3  C 0 1 Y N N N N N -9.839  4.425 -17.538 2.588  2.077  0.399  C6  A1B8M 5  
A1B8M C7  C4  C 0 1 Y N N N N N -9.726  4.612 -16.175 1.289  1.636  0.314  C7  A1B8M 6  
A1B8M C8  C5  C 0 1 Y N N N N N -8.620  5.239 -15.616 1.018  0.293  0.040  C8  A1B8M 7  
A1B8M C10 C6  C 0 1 Y N N N N N -9.279  4.743 -11.908 -2.713 0.216  0.152  C10 A1B8M 8  
A1B8M C13 C7  C 0 1 Y N N N N N -9.219  4.702 -9.146  -5.321 -0.709 0.199  C13 A1B8M 9  
A1B8M C15 C8  C 0 1 Y N N N N N -9.530  3.539 -11.235 -3.741 1.009  -0.343 C15 A1B8M 10 
A1B8M C17 C9  C 0 1 N N N N N N -9.280  4.429 -7.671  -6.811 -0.942 0.094  C17 A1B8M 11 
A1B8M C1  C10 C 0 1 N N N N N N -6.614  7.262 -19.174 4.869  -1.928 0.865  C1  A1B8M 12 
A1B8M C2  C11 C 0 1 N N N N N N -6.698  5.746 -18.914 4.710  -0.839 -0.198 C2  A1B8M 13 
A1B8M C3  C12 C 0 1 N N N N N N -5.306  5.127 -18.699 4.864  -1.434 -1.599 C3  A1B8M 14 
A1B8M O1  O1  O 0 1 N N N N N N -6.922  4.973 -21.232 6.925  0.160  -0.004 O1  A1B8M 15 
A1B8M C9  C13 C 0 1 N N N N N N -8.467  5.478 -14.147 -0.377 -0.180 -0.052 C9  A1B8M 16 
A1B8M O2  O2  O 0 1 N N N N N N -7.569  6.207 -13.738 -0.607 -1.350 -0.292 O2  A1B8M 17 
A1B8M N2  N3  N 0 1 N N N N N N -9.282  4.769 -13.330 -1.395 0.684  0.129  N2  A1B8M 18 
A1B8M C11 C14 C 0 1 Y N N N N N -8.950  5.895 -11.198 -2.997 -1.040 0.670  C11 A1B8M 19 
A1B8M C12 C15 C 0 1 Y N N N N N -8.963  5.892 -9.814  -4.300 -1.498 0.692  C12 A1B8M 20 
A1B8M C14 C16 C 0 1 Y N N N N N -9.539  3.548 -9.848  -5.041 0.546  -0.319 C14 A1B8M 21 
A1B8M C16 C17 C 0 1 N N N N N N -9.811  2.431 -8.879  -6.340 1.169  -0.777 C16 A1B8M 22 
A1B8M C18 C18 C 0 1 Y N N N N N -7.558  5.629 -16.436 2.079  -0.600 -0.148 C18 A1B8M 23 
A1B8M C19 C19 C 0 1 Y N N N N N -7.643  5.413 -17.797 3.372  -0.150 -0.061 C19 A1B8M 24 
A1B8M H7  H1  H 0 1 N N N N N N -9.325  4.343 -20.334 5.434  2.257  0.426  H7  A1B8M 25 
A1B8M H16 H2  H 0 1 N N N N N N -9.735  2.619 -6.852  -7.666 0.817  0.771  H16 A1B8M 26 
A1B8M H8  H4  H 0 1 N N N N N N -10.725 3.986 -17.972 2.790  3.116  0.612  H8  A1B8M 27 
A1B8M H9  H5  H 0 1 N N N N N N -10.517 4.262 -15.528 0.474  2.330  0.460  H9  A1B8M 28 
A1B8M H13 H6  H 0 1 N N N N N N -9.712  2.626 -11.783 -3.523 1.987  -0.746 H13 A1B8M 29 
A1B8M H17 H7  H 0 1 N N N N N N -10.217 4.803 -7.232  -7.188 -1.387 1.015  H17 A1B8M 30 
A1B8M H18 H8  H 0 1 N N N N N N -8.424  4.876 -7.144  -7.033 -1.587 -0.756 H18 A1B8M 31 
A1B8M H2  H9  H 0 1 N N N N N N -7.626  7.666 -19.322 5.853  -2.387 0.770  H2  A1B8M 32 
A1B8M H1  H10 H 0 1 N N N N N N -6.145  7.757 -18.311 4.769  -1.485 1.856  H1  A1B8M 33 
A1B8M H3  H11 H 0 1 N N N N N N -6.010  7.446 -20.075 4.099  -2.686 0.727  H3  A1B8M 34 
A1B8M H6  H12 H 0 1 N N N N N N -5.409  4.047 -18.517 4.094  -2.188 -1.761 H6  A1B8M 35 
A1B8M H5  H13 H 0 1 N N N N N N -4.690  5.291 -19.595 4.760  -0.644 -2.343 H5  A1B8M 36 
A1B8M H4  H14 H 0 1 N N N N N N -4.824  5.601 -17.831 5.848  -1.894 -1.693 H4  A1B8M 37 
A1B8M H10 H15 H 0 1 N N N N N N -9.967  4.196 -13.780 -1.214 1.630  0.243  H10 A1B8M 38 
A1B8M H11 H16 H 0 1 N N N N N N -8.683  6.796 -11.730 -2.200 -1.659 1.056  H11 A1B8M 39 
A1B8M H12 H17 H 0 1 N N N N N N -8.777  6.801 -9.262  -4.521 -2.476 1.095  H12 A1B8M 40 
A1B8M H14 H18 H 0 1 N N N N N N -10.891 2.254 -8.765  -6.435 1.088  -1.860 H14 A1B8M 41 
A1B8M H15 H19 H 0 1 N N N N N N -9.317  1.499 -9.193  -6.384 2.215  -0.472 H15 A1B8M 42 
A1B8M H19 H20 H 0 1 N N N N N N -6.681  6.094 -16.010 1.880  -1.640 -0.361 H19 A1B8M 43 
# 
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 
A1B8M C1  C2  SING N N 1  
A1B8M C2  C3  SING N N 2  
A1B8M C2  C4  SING N N 3  
A1B8M C4  O1  DOUB N N 4  
A1B8M C4  N1  SING N N 5  
A1B8M N1  C5  SING N N 6  
A1B8M C5  C6  DOUB Y N 7  
A1B8M C6  C7  SING Y N 8  
A1B8M C7  C8  DOUB Y N 9  
A1B8M C8  C9  SING N N 10 
A1B8M C9  O2  DOUB N N 11 
A1B8M C9  N2  SING N N 12 
A1B8M N2  C10 SING N N 13 
A1B8M C10 C11 DOUB Y N 14 
A1B8M C11 C12 SING Y N 15 
A1B8M C12 C13 DOUB Y N 16 
A1B8M C13 C14 SING Y N 17 
A1B8M C14 C15 DOUB Y N 18 
A1B8M C14 C16 SING N N 19 
A1B8M C16 N3  SING N N 20 
A1B8M N3  C17 SING N N 21 
A1B8M C8  C18 SING Y N 22 
A1B8M C18 C19 DOUB Y N 23 
A1B8M C2  C19 SING N N 24 
A1B8M C5  C19 SING Y N 25 
A1B8M C10 C15 SING Y N 26 
A1B8M C13 C17 SING N N 27 
A1B8M N1  H7  SING N N 28 
A1B8M N3  H16 SING N N 29 
A1B8M C6  H8  SING N N 30 
A1B8M C7  H9  SING N N 31 
A1B8M C15 H13 SING N N 32 
A1B8M C17 H17 SING N N 33 
A1B8M C17 H18 SING N N 34 
A1B8M C1  H2  SING N N 35 
A1B8M C1  H1  SING N N 36 
A1B8M C1  H3  SING N N 37 
A1B8M C3  H6  SING N N 38 
A1B8M C3  H5  SING N N 39 
A1B8M C3  H4  SING N N 40 
A1B8M N2  H10 SING N N 41 
A1B8M C11 H11 SING N N 42 
A1B8M C12 H12 SING N N 43 
A1B8M C16 H14 SING N N 44 
A1B8M C16 H15 SING N N 45 
A1B8M C18 H19 SING N N 46 
# 
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 
A1B8M SMILES           ACDLabs              14.52   "O=C1Nc2ccc(cc2C1(C)C)C(=O)Nc1ccc2CNCc2c1"                                                                                                 
A1B8M InChI            InChI                1.06    "InChI=1S/C19H19N3O2/c1-19(2)15-8-11(4-6-16(15)22-18(19)24)17(23)21-14-5-3-12-9-20-10-13(12)7-14/h3-8,20H,9-10H2,1-2H3,(H,21,23)(H,22,24)" 
A1B8M InChIKey         InChI                1.06    WHUUMKMADJLIFG-UHFFFAOYSA-N                                                                                                                
A1B8M SMILES_CANONICAL CACTVS               3.385   "CC1(C)C(=O)Nc2ccc(cc12)C(=O)Nc3ccc4CNCc4c3"                                                                                               
A1B8M SMILES           CACTVS               3.385   "CC1(C)C(=O)Nc2ccc(cc12)C(=O)Nc3ccc4CNCc4c3"                                                                                               
A1B8M SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "CC1(c2cc(ccc2NC1=O)C(=O)Nc3ccc4c(c3)CNC4)C"                                                                                               
A1B8M SMILES           "OpenEye OEToolkits" 3.1.0.0 "CC1(c2cc(ccc2NC1=O)C(=O)Nc3ccc4c(c3)CNC4)C"                                                                                               
# 
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 
A1B8M "SYSTEMATIC NAME" ACDLabs              14.52   "N-(2,3-dihydro-1H-isoindol-5-yl)-3,3-dimethyl-2-oxo-2,3-dihydro-1H-indole-5-carboxamide"        
A1B8M "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "~{N}-(2,3-dihydro-1~{H}-isoindol-5-yl)-3,3-dimethyl-2-oxidanylidene-1~{H}-indole-5-carboxamide" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1B8M "Create component" 2025-04-11 RCSB 
A1B8M "Initial release"  2025-04-23 RCSB 
# 
