data_A1B8U
# 
_chem_comp.id                                    A1B8U 
_chem_comp.name                                  "3-amino-N-(2,3-dihydro-1H-isoindol-5-yl)-1,2-benzoxazole-4-carboxamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C16 H14 N4 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                        294.308 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1B8U 
_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        7IA9 
_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 
A1B8U N1  N1  N 0 1 N N N N N N -5.239  6.091 -15.393 -1.866 2.501  0.050  N1  A1B8U 1  
A1B8U N3  N2  N 0 1 N N N N N N -9.038  4.679 -13.298 0.364  -1.056 0.029  N3  A1B8U 2  
A1B8U C4  C1  C 0 1 Y N N N N N -9.958  4.862 -17.413 -3.729 -2.458 -0.040 C4  A1B8U 3  
A1B8U C5  C2  C 0 1 Y N N N N N -9.699  4.988 -16.052 -2.419 -2.088 -0.290 C5  A1B8U 4  
A1B8U C6  C3  C 0 1 Y N N N N N -8.451  5.338 -15.565 -2.049 -0.747 -0.236 C6  A1B8U 5  
A1B8U C7  C4  C 0 1 N N N N N N -8.269  5.470 -14.084 -0.652 -0.349 -0.503 C7  A1B8U 6  
A1B8U C8  C5  C 0 1 Y N N N N N -9.110  4.674 -11.877 1.684  -0.635 -0.159 C8  A1B8U 7  
A1B8U C10 C6  C 0 1 Y N N N N N -8.980  5.862 -9.784  3.371  0.352  -1.548 C10 A1B8U 8  
A1B8U C13 C7  C 0 1 Y N N N N N -9.289  3.460 -11.201 2.616  -0.791 0.859  C13 A1B8U 9  
A1B8U C15 C8  C 0 1 N N N N N N -9.306  4.404 -7.637  5.762  0.559  -0.445 C15 A1B8U 10 
A1B8U C1  C9  C 0 1 Y N N N N N -6.026  5.860 -16.474 -2.979 1.687  0.212  C1  A1B8U 11 
A1B8U N2  N3  N 0 1 Y N N N N N -5.538  5.920 -17.684 -4.186 2.079  0.516  N2  A1B8U 12 
A1B8U O1  O1  O 0 1 Y N N N N N -6.600  5.644 -18.605 -5.042 0.957  0.591  O1  A1B8U 13 
A1B8U C2  C10 C 0 1 Y N N N N N -7.715  5.403 -17.874 -4.342 -0.162 0.314  C2  A1B8U 14 
A1B8U C3  C11 C 0 1 Y N N N N N -8.966  5.053 -18.358 -4.685 -1.510 0.259  C3  A1B8U 15 
A1B8U O2  O2  O 0 1 N N N N N N -7.437  6.253 -13.640 -0.419 0.618  -1.203 O2  A1B8U 16 
A1B8U C9  C12 C 0 1 Y N N N N N -8.917  5.857 -11.167 2.067  -0.063 -1.365 C9  A1B8U 17 
A1B8U C11 C13 C 0 1 Y N N N N N -9.157  4.659 -9.111  4.296  0.200  -0.532 C11 A1B8U 18 
A1B8U C12 C14 C 0 1 Y N N N N N -9.352  3.477 -9.813  3.919  -0.375 0.671  C12 A1B8U 19 
A1B8U C14 C15 C 0 1 N N N N N N -9.594  2.349 -8.850  5.127  -0.408 1.579  C14 A1B8U 20 
A1B8U N4  N4  N 0 1 N N N N N N -9.187  2.938 -7.564  6.090  0.554  0.998  N4  A1B8U 21 
A1B8U C16 C16 C 0 1 Y N N N N N -7.412  5.551 -16.524 -3.017 0.225  0.074  C16 A1B8U 22 
A1B8U H2  H1  H 0 1 N N N N N N -4.308  6.294 -15.695 -1.972 3.464  0.002  H2  A1B8U 23 
A1B8U H1  H2  H 0 1 N N N N N N -5.600  6.869 -14.878 -0.982 2.107  -0.013 H1  A1B8U 24 
A1B8U H6  H3  H 0 1 N N N N N N -9.624  4.022 -13.772 0.180  -1.858 0.543  H6  A1B8U 25 
A1B8U H4  H4  H 0 1 N N N N N N -10.956 4.609 -17.739 -4.007 -3.501 -0.084 H4  A1B8U 26 
A1B8U H5  H5  H 0 1 N N N N N N -10.500 4.806 -15.350 -1.682 -2.841 -0.527 H5  A1B8U 27 
A1B8U H8  H6  H 0 1 N N N N N N -8.893  6.788 -9.236  3.668  0.800  -2.485 H8  A1B8U 28 
A1B8U H9  H7  H 0 1 N N N N N N -9.376  2.532 -11.746 2.323  -1.239 1.797  H9  A1B8U 29 
A1B8U H13 H8  H 0 1 N N N N N N -10.286 4.744 -7.270  6.364  -0.183 -0.970 H13 A1B8U 30 
A1B8U H14 H9  H 0 1 N N N N N N -8.508  4.898 -7.064  5.933  1.549  -0.868 H14 A1B8U 31 
A1B8U H3  H10 H 0 1 N N N N N N -9.156  4.936 -19.415 -5.705 -1.813 0.444  H3  A1B8U 32 
A1B8U H7  H11 H 0 1 N N N N N N -8.717  6.776 -11.699 1.345  0.056  -2.160 H7  A1B8U 33 
A1B8U H10 H12 H 0 1 N N N N N N -10.655 2.058 -8.836  4.849  -0.100 2.587  H10 A1B8U 34 
A1B8U H11 H13 H 0 1 N N N N N N -8.977  1.473 -9.100  5.558  -1.409 1.596  H11 A1B8U 35 
A1B8U H12 H14 H 0 1 N N N N N N -9.779  2.591 -6.836  5.971  1.473  1.399  H12 A1B8U 36 
# 
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 
A1B8U N1  C1  SING N N 1  
A1B8U C1  N2  DOUB Y N 2  
A1B8U N2  O1  SING Y N 3  
A1B8U O1  C2  SING Y N 4  
A1B8U C2  C3  DOUB Y N 5  
A1B8U C3  C4  SING Y N 6  
A1B8U C4  C5  DOUB Y N 7  
A1B8U C5  C6  SING Y N 8  
A1B8U C6  C7  SING N N 9  
A1B8U C7  O2  DOUB N N 10 
A1B8U C7  N3  SING N N 11 
A1B8U N3  C8  SING N N 12 
A1B8U C8  C9  DOUB Y N 13 
A1B8U C9  C10 SING Y N 14 
A1B8U C10 C11 DOUB Y N 15 
A1B8U C11 C12 SING Y N 16 
A1B8U C12 C13 DOUB Y N 17 
A1B8U C12 C14 SING N N 18 
A1B8U C14 N4  SING N N 19 
A1B8U N4  C15 SING N N 20 
A1B8U C6  C16 DOUB Y N 21 
A1B8U C1  C16 SING Y N 22 
A1B8U C2  C16 SING Y N 23 
A1B8U C8  C13 SING Y N 24 
A1B8U C11 C15 SING N N 25 
A1B8U N1  H2  SING N N 26 
A1B8U N1  H1  SING N N 27 
A1B8U N3  H6  SING N N 28 
A1B8U C4  H4  SING N N 29 
A1B8U C5  H5  SING N N 30 
A1B8U C10 H8  SING N N 31 
A1B8U C13 H9  SING N N 32 
A1B8U C15 H13 SING N N 33 
A1B8U C15 H14 SING N N 34 
A1B8U C3  H3  SING N N 35 
A1B8U C9  H7  SING N N 36 
A1B8U C14 H10 SING N N 37 
A1B8U C14 H11 SING N N 38 
A1B8U N4  H12 SING N N 39 
# 
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 
A1B8U SMILES           ACDLabs              14.52   "O=C(Nc1cc2CNCc2cc1)c1cccc2onc(N)c12"                                                                                         
A1B8U InChI            InChI                1.06    "InChI=1S/C16H14N4O2/c17-15-14-12(2-1-3-13(14)22-20-15)16(21)19-11-5-4-9-7-18-8-10(9)6-11/h1-6,18H,7-8H2,(H2,17,20)(H,19,21)" 
A1B8U InChIKey         InChI                1.06    UAVCUMCKBBBMBV-UHFFFAOYSA-N                                                                                                   
A1B8U SMILES_CANONICAL CACTVS               3.385   "Nc1noc2cccc(C(=O)Nc3ccc4CNCc4c3)c12"                                                                                         
A1B8U SMILES           CACTVS               3.385   "Nc1noc2cccc(C(=O)Nc3ccc4CNCc4c3)c12"                                                                                         
A1B8U SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "c1cc(c2c(c1)onc2N)C(=O)Nc3ccc4c(c3)CNC4"                                                                                     
A1B8U SMILES           "OpenEye OEToolkits" 3.1.0.0 "c1cc(c2c(c1)onc2N)C(=O)Nc3ccc4c(c3)CNC4"                                                                                     
# 
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 
A1B8U "SYSTEMATIC NAME" ACDLabs              14.52   "3-amino-N-(2,3-dihydro-1H-isoindol-5-yl)-1,2-benzoxazole-4-carboxamide"        
A1B8U "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "3-azanyl-~{N}-(2,3-dihydro-1~{H}-isoindol-5-yl)-1,2-benzoxazole-4-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 
A1B8U "Create component" 2025-04-11 RCSB 
A1B8U "Initial release"  2025-04-23 RCSB 
# 
