data_A1B01
# 
_chem_comp.id                                    A1B01 
_chem_comp.name                                  "N-[2-(1,3-oxazol-4-yl)ethyl]-2,3-dihydro-1H-indole-1-carboxamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C14 H15 N3 O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2025-03-18 
_chem_comp.pdbx_modified_date                    2025-03-28 
_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                        257.288 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1B01 
_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        7I2Z 
_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 
A1B01 N1  N1  N 0 1 Y N N N N N 10.003 17.512 20.057 4.784  -0.662 0.823  N1  A1B01 1  
A1B01 C4  C1  C 0 1 Y N N N N N 10.267 16.034 18.432 5.296  0.553  -0.900 C4  A1B01 2  
A1B01 C5  C2  C 0 1 Y N N N N N 9.208  17.755 19.083 5.981  -1.008 0.444  C5  A1B01 3  
A1B01 C6  C3  C 0 1 N N N N N N 9.404  11.872 22.686 -1.955 1.937  0.186  C6  A1B01 4  
A1B01 C7  C4  C 0 1 N N N N N N 8.716  10.787 23.517 -3.477 2.135  0.111  C7  A1B01 5  
A1B01 C8  C5  C 0 1 Y N N N N N 7.697  11.547 24.318 -4.038 0.736  -0.012 C8  A1B01 6  
A1B01 C10 C6  C 0 1 Y N N N N N 5.875  11.999 25.813 -5.603 -1.065 -0.221 C10 A1B01 7  
A1B01 C13 C7  C 0 1 Y N N N N N 7.867  12.915 24.136 -2.983 -0.163 -0.011 C13 A1B01 8  
A1B01 O   O1  O 0 1 N N N N N N 9.834  14.999 24.225 -0.491 -1.340 0.147  O   A1B01 9  
A1B01 C   C8  C 0 1 N N N N N N 9.753  14.285 23.242 -0.552 -0.126 0.130  C   A1B01 10 
A1B01 N2  N2  N 0 1 N N N N N N 8.919  13.148 23.240 -1.751 0.488  0.102  N2  A1B01 11 
A1B01 C12 C9  C 0 1 Y N N N N N 7.052  13.832 24.789 -3.257 -1.528 -0.116 C12 A1B01 12 
A1B01 C11 C10 C 0 1 Y N N N N N 6.057  13.357 25.633 -4.558 -1.970 -0.221 C11 A1B01 13 
A1B01 C9  C11 C 0 1 Y N N N N N 6.689  11.092 25.156 -5.340 0.288  -0.116 C9  A1B01 14 
A1B01 N   N3  N 0 1 N N N N N N 10.445 14.470 22.113 0.580  0.605  0.140  N   A1B01 15 
A1B01 C1  C12 C 0 1 N N N N N N 11.247 15.670 21.916 1.883  -0.060 0.059  C1  A1B01 16 
A1B01 C2  C13 C 0 1 N N N N N N 11.765 15.774 20.498 2.995  0.990  0.088  C2  A1B01 17 
A1B01 C3  C14 C 0 1 Y N N N N N 10.703 16.390 19.647 4.335  0.306  0.005  C3  A1B01 18 
A1B01 O1  O2  O 0 1 Y N N N N N 9.295  16.906 18.039 6.325  -0.272 -0.622 O1  A1B01 19 
A1B01 H5  H1  H 0 1 N N N N N N 10.627 15.193 17.857 5.253  1.276  -1.701 H5  A1B01 20 
A1B01 H6  H2  H 0 1 N N N N N N 8.515  18.583 19.097 6.595  -1.763 0.911  H6  A1B01 21 
A1B01 H8  H3  H 0 1 N N N N N N 9.125  11.781 21.626 -1.467 2.436  -0.652 H8  A1B01 22 
A1B01 H7  H4  H 0 1 N N N N N N 10.497 11.799 22.785 -1.569 2.321  1.130  H7  A1B01 23 
A1B01 H10 H5  H 0 1 N N N N N N 8.230  10.044 22.867 -3.843 2.613  1.020  H10 A1B01 24 
A1B01 H9  H6  H 0 1 N N N N N N 9.437  10.282 24.177 -3.741 2.729  -0.764 H9  A1B01 25 
A1B01 H12 H7  H 0 1 N N N N N N 5.094  11.644 26.469 -6.622 -1.414 -0.303 H12 A1B01 26 
A1B01 H14 H8  H 0 1 N N N N N N 7.190  14.893 24.643 -2.445 -2.240 -0.117 H14 A1B01 27 
A1B01 H13 H9  H 0 1 N N N N N N 5.419  14.056 26.154 -4.762 -3.028 -0.302 H13 A1B01 28 
A1B01 H11 H10 H 0 1 N N N N N N 6.540  10.032 25.296 -6.156 0.997  -0.117 H11 A1B01 29 
A1B01 H   H11 H 0 1 N N N N N N 10.412 13.775 21.394 0.532  1.572  0.200  H   A1B01 30 
A1B01 H2  H12 H 0 1 N N N N N N 10.627 16.552 22.134 1.999  -0.736 0.906  H2  A1B01 31 
A1B01 H1  H13 H 0 1 N N N N N N 12.103 15.643 22.607 1.944  -0.628 -0.870 H1  A1B01 32 
A1B01 H3  H14 H 0 1 N N N N N N 12.667 16.403 20.478 2.879  1.666  -0.759 H3  A1B01 33 
A1B01 H4  H15 H 0 1 N N N N N N 12.009 14.771 20.118 2.934  1.558  1.017  H4  A1B01 34 
# 
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 
A1B01 C   O   DOUB N N 1  
A1B01 N   C   SING N N 2  
A1B01 C1  N   SING N N 3  
A1B01 C2  C1  SING N N 4  
A1B01 C3  C2  SING N N 5  
A1B01 C3  C4  DOUB Y N 6  
A1B01 C4  O1  SING Y N 7  
A1B01 O1  C5  SING Y N 8  
A1B01 C5  N1  DOUB Y N 9  
A1B01 N1  C3  SING Y N 10 
A1B01 N2  C   SING N N 11 
A1B01 N2  C6  SING N N 12 
A1B01 C6  C7  SING N N 13 
A1B01 C7  C8  SING N N 14 
A1B01 C8  C9  DOUB Y N 15 
A1B01 C9  C10 SING Y N 16 
A1B01 C10 C11 DOUB Y N 17 
A1B01 C11 C12 SING Y N 18 
A1B01 C12 C13 DOUB Y N 19 
A1B01 C8  C13 SING Y N 20 
A1B01 C13 N2  SING N N 21 
A1B01 C4  H5  SING N N 22 
A1B01 C5  H6  SING N N 23 
A1B01 C6  H8  SING N N 24 
A1B01 C6  H7  SING N N 25 
A1B01 C7  H10 SING N N 26 
A1B01 C7  H9  SING N N 27 
A1B01 C10 H12 SING N N 28 
A1B01 C12 H14 SING N N 29 
A1B01 C11 H13 SING N N 30 
A1B01 C9  H11 SING N N 31 
A1B01 N   H   SING N N 32 
A1B01 C1  H2  SING N N 33 
A1B01 C1  H1  SING N N 34 
A1B01 C2  H3  SING N N 35 
A1B01 C2  H4  SING N N 36 
# 
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 
A1B01 SMILES           ACDLabs              14.52   "O=C(NCCc1cocn1)N1CCc2ccccc21"                                                                             
A1B01 InChI            InChI                1.06    "InChI=1S/C14H15N3O2/c18-14(15-7-5-12-9-19-10-16-12)17-8-6-11-3-1-2-4-13(11)17/h1-4,9-10H,5-8H2,(H,15,18)" 
A1B01 InChIKey         InChI                1.06    CFBYKVAFAXYDRK-UHFFFAOYSA-N                                                                                
A1B01 SMILES_CANONICAL CACTVS               3.385   "O=C(NCCc1cocn1)N2CCc3ccccc23"                                                                             
A1B01 SMILES           CACTVS               3.385   "O=C(NCCc1cocn1)N2CCc3ccccc23"                                                                             
A1B01 SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "c1ccc2c(c1)CCN2C(=O)NCCc3cocn3"                                                                           
A1B01 SMILES           "OpenEye OEToolkits" 3.1.0.0 "c1ccc2c(c1)CCN2C(=O)NCCc3cocn3"                                                                           
# 
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 
A1B01 "SYSTEMATIC NAME" ACDLabs              14.52   "N-[2-(1,3-oxazol-4-yl)ethyl]-2,3-dihydro-1H-indole-1-carboxamide" 
A1B01 "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "~{N}-[2-(1,3-oxazol-4-yl)ethyl]-2,3-dihydroindole-1-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 
A1B01 "Create component" 2025-03-18 RCSB 
A1B01 "Initial release"  2025-04-02 RCSB 
# 
