data_A1BPJ
# 
_chem_comp.id                                    A1BPJ 
_chem_comp.name                                  "6-methyl-N-[2-(1,3-oxazol-4-yl)ethyl]-1H-indole-3-carboxamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C15 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                     2025-01-13 
_chem_comp.pdbx_modified_date                    2025-02-21 
_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                        269.299 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1BPJ 
_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        7HVN 
_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 
A1BPJ N1  N1  N 0 1 Y N N N N N 10.219 17.650 20.213 5.211  0.725  -0.852 N1  A1BPJ 1  
A1BPJ C4  C1  C 0 1 Y N N N N N 8.207  13.385 24.451 -2.725 0.088  0.012  C4  A1BPJ 2  
A1BPJ C5  C2  C 0 1 Y N N N N N 9.353  13.280 23.577 -1.396 -0.548 -0.040 C5  A1BPJ 3  
A1BPJ C6  C3  C 0 1 N N N N N N 10.299 14.425 23.396 -0.094 0.130  0.008  C6  A1BPJ 4  
A1BPJ C7  C4  C 0 1 N N N N N N 10.604 15.147 21.078 2.342  0.086  -0.001 C7  A1BPJ 5  
A1BPJ C8  C5  C 0 1 N N N N N N 11.776 15.710 20.301 3.462  -0.954 -0.083 C8  A1BPJ 6  
A1BPJ C10 C6  C 0 1 Y N N N N N 10.210 16.369 18.421 5.790  -0.509 0.836  C10 A1BPJ 7  
A1BPJ C13 C7  C 0 1 Y N N N N N 7.618  12.108 24.502 -3.657 -0.960 -0.064 C13 A1BPJ 8  
A1BPJ O   O1  O 0 1 N N N N N N 10.409 15.259 24.275 -0.043 1.342  0.100  O   A1BPJ 9  
A1BPJ C12 C8  C 0 1 Y N N N N N 9.381  11.977 23.139 -1.614 -1.891 -0.140 C12 A1BPJ 10 
A1BPJ N2  N2  N 0 1 Y N N N N N 8.355  11.270 23.700 -2.946 -2.139 -0.155 N2  A1BPJ 11 
A1BPJ C3  C9  C 0 1 Y N N N N N 7.635  14.409 25.194 -3.164 1.406  0.107  C3  A1BPJ 12 
A1BPJ C2  C10 C 0 1 Y N N N N N 6.526  14.150 25.979 -4.515 1.676  0.132  C2  A1BPJ 13 
A1BPJ C14 C11 C 0 1 Y N N N N N 6.502  11.859 25.280 -5.016 -0.668 -0.038 C14 A1BPJ 14 
A1BPJ C1  C12 C 0 1 Y N N N N N 5.963  12.878 26.054 -5.436 0.641  0.063  C1  A1BPJ 15 
A1BPJ C   C13 C 0 1 N N N N N N 4.857  12.589 27.028 -6.911 0.951  0.093  C   A1BPJ 16 
A1BPJ N   N3  N 0 1 N N N N N N 11.032 14.469 22.278 1.043  -0.591 -0.049 N   A1BPJ 17 
A1BPJ C9  C14 C 0 1 Y N N N N N 10.812 16.572 19.593 4.798  -0.258 -0.033 C9  A1BPJ 18 
A1BPJ C11 C15 C 0 1 Y N N N N N 9.294  18.002 19.405 6.417  1.077  -0.508 C11 A1BPJ 19 
A1BPJ O1  O2  O 0 1 Y N N N N N 9.212  17.277 18.281 6.802  0.329  0.535  O1  A1BPJ 20 
A1BPJ H8  H1  H 0 1 N N N N N N 10.063 14.433 20.439 2.428  0.640  0.933  H8  A1BPJ 21 
A1BPJ H7  H2  H 0 1 N N N N N N 9.932  15.972 21.356 2.424  0.775  -0.842 H7  A1BPJ 22 
A1BPJ H9  H3  H 0 1 N N N N N N 12.513 16.252 20.912 3.380  -1.643 0.758  H9  A1BPJ 23 
A1BPJ H10 H4  H 0 1 N N N N N N 12.295 14.981 19.661 3.375  -1.509 -1.017 H10 A1BPJ 24 
A1BPJ H11 H5  H 0 1 N N N N N N 10.473 15.607 17.702 5.780  -1.244 1.627  H11 A1BPJ 25 
A1BPJ H13 H6  H 0 1 N N N N N N 10.108 11.571 22.451 -0.842 -2.643 -0.198 H13 A1BPJ 26 
A1BPJ H   H7  H 0 1 N N N N N N 8.170  10.299 23.551 -3.344 -3.022 -0.220 H   A1BPJ 27 
A1BPJ H5  H8  H 0 1 N N N N N N 8.054  15.404 25.159 -2.448 2.213  0.161  H5  A1BPJ 28 
A1BPJ H4  H9  H 0 1 N N N N N N 6.085  14.955 26.549 -4.858 2.697  0.206  H4  A1BPJ 29 
A1BPJ H14 H10 H 0 1 N N N N N N 6.052  10.877 25.285 -5.742 -1.465 -0.096 H14 A1BPJ 30 
A1BPJ H3  H11 H 0 1 N N N N N N 3.885  12.748 26.538 -7.271 1.099  -0.925 H3  A1BPJ 31 
A1BPJ H2  H12 H 0 1 N N N N N N 4.930  11.545 27.367 -7.448 0.121  0.552  H2  A1BPJ 32 
A1BPJ H1  H13 H 0 1 N N N N N N 4.945  13.262 27.893 -7.079 1.859  0.673  H1  A1BPJ 33 
A1BPJ H6  H14 H 0 1 N N N N N N 11.920 14.010 22.273 1.002  -1.557 -0.122 H6  A1BPJ 34 
A1BPJ H12 H15 H 0 1 N N N N N N 8.626  18.825 19.613 7.009  1.844  -0.984 H12 A1BPJ 35 
# 
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 
A1BPJ C   C1  SING N N 1  
A1BPJ C1  C2  DOUB Y N 2  
A1BPJ C2  C3  SING Y N 3  
A1BPJ C3  C4  DOUB Y N 4  
A1BPJ C4  C5  SING Y N 5  
A1BPJ C5  C6  SING N N 6  
A1BPJ C6  O   DOUB N N 7  
A1BPJ N   C6  SING N N 8  
A1BPJ C7  N   SING N N 9  
A1BPJ C8  C7  SING N N 10 
A1BPJ C9  C8  SING N N 11 
A1BPJ C9  C10 DOUB Y N 12 
A1BPJ C10 O1  SING Y N 13 
A1BPJ O1  C11 SING Y N 14 
A1BPJ C11 N1  DOUB Y N 15 
A1BPJ N1  C9  SING Y N 16 
A1BPJ C12 C5  DOUB Y N 17 
A1BPJ N2  C12 SING Y N 18 
A1BPJ C13 N2  SING Y N 19 
A1BPJ C4  C13 SING Y N 20 
A1BPJ C14 C13 DOUB Y N 21 
A1BPJ C1  C14 SING Y N 22 
A1BPJ C7  H8  SING N N 23 
A1BPJ C7  H7  SING N N 24 
A1BPJ C8  H9  SING N N 25 
A1BPJ C8  H10 SING N N 26 
A1BPJ C10 H11 SING N N 27 
A1BPJ C12 H13 SING N N 28 
A1BPJ N2  H   SING N N 29 
A1BPJ C3  H5  SING N N 30 
A1BPJ C2  H4  SING N N 31 
A1BPJ C14 H14 SING N N 32 
A1BPJ C   H3  SING N N 33 
A1BPJ C   H2  SING N N 34 
A1BPJ C   H1  SING N N 35 
A1BPJ N   H6  SING N N 36 
A1BPJ C11 H12 SING N N 37 
# 
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 
A1BPJ SMILES           ACDLabs              14.52   "Cc1cc2[NH]cc(C(=O)NCCc3cocn3)c2cc1"                                                                                
A1BPJ InChI            InChI                1.06    "InChI=1S/C15H15N3O2/c1-10-2-3-12-13(7-17-14(12)6-10)15(19)16-5-4-11-8-20-9-18-11/h2-3,6-9,17H,4-5H2,1H3,(H,16,19)" 
A1BPJ InChIKey         InChI                1.06    LZYMZWBOIHZTRB-UHFFFAOYSA-N                                                                                         
A1BPJ SMILES_CANONICAL CACTVS               3.385   "Cc1ccc2c([nH]cc2C(=O)NCCc3cocn3)c1"                                                                                
A1BPJ SMILES           CACTVS               3.385   "Cc1ccc2c([nH]cc2C(=O)NCCc3cocn3)c1"                                                                                
A1BPJ SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "Cc1ccc2c(c1)[nH]cc2C(=O)NCCc3cocn3"                                                                                
A1BPJ SMILES           "OpenEye OEToolkits" 3.1.0.0 "Cc1ccc2c(c1)[nH]cc2C(=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 
A1BPJ "SYSTEMATIC NAME" ACDLabs              14.52   "6-methyl-N-[2-(1,3-oxazol-4-yl)ethyl]-1H-indole-3-carboxamide"       
A1BPJ "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "6-methyl-~{N}-[2-(1,3-oxazol-4-yl)ethyl]-1~{H}-indole-3-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 
A1BPJ "Create component" 2025-01-13 RCSB 
A1BPJ "Initial release"  2025-02-26 RCSB 
# 
