data_A1BN1
# 
_chem_comp.id                                    A1BN1 
_chem_comp.name                                  "1-methyl-N-[(3-methyl-1,2-oxazol-5-yl)methyl]-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                     2025-01-10 
_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                     A1BN1 
_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        7HUH 
_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 
A1BN1 N1  N1  N 0 1 Y N N N N N 8.814  11.168 23.344 -2.555 1.814  -0.079 N1  A1BN1 1  
A1BN1 C4  C1  C 0 1 N N N N N N 4.643  11.309 27.189 2.188  -1.416 -0.036 C4  A1BN1 2  
A1BN1 C5  C2  C 0 1 N N N N N N 6.322  12.353 25.788 -0.208 -0.977 0.006  C5  A1BN1 3  
A1BN1 C6  C3  C 0 1 Y N N N N N 7.411  12.156 24.802 -1.351 -0.054 -0.012 C6  A1BN1 4  
A1BN1 C7  C4  C 0 1 Y N N N N N 7.793  10.967 24.234 -1.299 1.307  -0.087 C7  A1BN1 5  
A1BN1 C8  C5  C 0 1 N N N N N N 9.504  10.126 22.595 -2.881 3.241  -0.153 C8  A1BN1 6  
A1BN1 C10 C6  C 0 1 Y N N N N N 10.079 13.206 22.587 -4.875 0.780  0.039  C10 A1BN1 7  
A1BN1 C13 C7  C 0 1 Y N N N N N 8.420  14.541 24.415 -3.469 -1.622 0.130  C13 A1BN1 8  
A1BN1 O   O1  O 0 1 N N N N N N 6.047  13.476 26.226 -0.397 -2.177 0.075  O   A1BN1 9  
A1BN1 C14 C8  C 0 1 Y N N N N N 8.269  13.170 24.226 -2.779 -0.415 0.046  C14 A1BN1 10 
A1BN1 C12 C9  C 0 1 Y N N N N N 9.391  15.233 23.700 -4.846 -1.619 0.167  C12 A1BN1 11 
A1BN1 C11 C10 C 0 1 Y N N N N N 10.210 14.572 22.793 -5.545 -0.422 0.122  C11 A1BN1 12 
A1BN1 C9  C11 C 0 1 Y N N N N N 9.114  12.516 23.313 -3.485 0.798  0.000  C9  A1BN1 13 
A1BN1 N   N2  N 0 1 N N N N N N 5.685  11.248 26.186 1.049  -0.495 -0.054 N   A1BN1 14 
A1BN1 C3  C12 C 0 1 Y N N N N N 5.087  10.867 28.535 3.471  -0.630 -0.112 C3  A1BN1 15 
A1BN1 C2  C13 C 0 1 Y N N N N N 4.563  10.012 29.430 4.191  -0.149 0.929  C2  A1BN1 16 
A1BN1 O1  O2  O 0 1 Y N N N N N 6.191  11.461 29.040 4.128  -0.273 -1.225 O1  A1BN1 17 
A1BN1 N2  N3  N 0 1 Y N N N N N 6.386  10.988 30.367 5.130  0.354  -0.967 N2  A1BN1 18 
A1BN1 C1  C14 C 0 1 Y N N N N N 5.380  10.101 30.567 5.286  0.502  0.317  C1  A1BN1 19 
A1BN1 C   C15 C 0 1 N N N N N N 5.237  9.358  31.860 6.414  1.221  1.012  C   A1BN1 20 
A1BN1 H5  H1  H 0 1 N N N N N N 3.813  10.663 26.867 2.172  -1.996 0.887  H5  A1BN1 21 
A1BN1 H4  H2  H 0 1 N N N N N N 4.292  12.349 27.263 2.124  -2.091 -0.890 H4  A1BN1 22 
A1BN1 H7  H3  H 0 1 N N N N N N 7.351  10.007 24.457 -0.393 1.892  -0.143 H7  A1BN1 23 
A1BN1 H9  H4  H 0 1 N N N N N N 10.277 10.582 21.959 -2.937 3.653  0.855  H9  A1BN1 24 
A1BN1 H10 H5  H 0 1 N N N N N N 9.975  9.421  23.296 -2.107 3.762  -0.715 H10 A1BN1 25 
A1BN1 H8  H6  H 0 1 N N N N N N 8.781  9.588  21.964 -3.842 3.369  -0.651 H8  A1BN1 26 
A1BN1 H11 H7  H 0 1 N N N N N N 10.712 12.691 21.879 -5.429 1.706  0.005  H11 A1BN1 27 
A1BN1 H14 H8  H 0 1 N N N N N N 7.785  15.065 25.114 -2.927 -2.556 0.165  H14 A1BN1 28 
A1BN1 H13 H9  H 0 1 N N N N N N 9.510  16.296 23.851 -5.384 -2.553 0.232  H13 A1BN1 29 
A1BN1 H12 H10 H 0 1 N N N N N N 10.956 15.127 22.243 -6.624 -0.431 0.152  H12 A1BN1 30 
A1BN1 H6  H11 H 0 1 N N N N N N 5.932  10.366 25.785 1.199  0.461  -0.109 H6  A1BN1 31 
A1BN1 H3  H12 H 0 1 N N N N N N 3.693  9.386  29.301 3.977  -0.241 1.984  H3  A1BN1 32 
A1BN1 H   H13 H 0 1 N N N N N N 6.044  9.656  32.546 7.223  0.519  1.212  H   A1BN1 33 
A1BN1 H2  H14 H 0 1 N N N N N N 4.263  9.596  32.314 6.779  2.026  0.374  H2  A1BN1 34 
A1BN1 H1  H15 H 0 1 N N N N N N 5.299  8.276  31.670 6.054  1.637  1.953  H1  A1BN1 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 
A1BN1 C   C1  SING N N 1  
A1BN1 C1  C2  SING Y N 2  
A1BN1 C2  C3  DOUB Y N 3  
A1BN1 C3  C4  SING N N 4  
A1BN1 C4  N   SING N N 5  
A1BN1 N   C5  SING N N 6  
A1BN1 C5  O   DOUB N N 7  
A1BN1 C6  C5  SING N N 8  
A1BN1 C6  C7  DOUB Y N 9  
A1BN1 C7  N1  SING Y N 10 
A1BN1 C8  N1  SING N N 11 
A1BN1 N1  C9  SING Y N 12 
A1BN1 C9  C10 DOUB Y N 13 
A1BN1 C10 C11 SING Y N 14 
A1BN1 C11 C12 DOUB Y N 15 
A1BN1 C12 C13 SING Y N 16 
A1BN1 C13 C14 DOUB Y N 17 
A1BN1 C14 C6  SING Y N 18 
A1BN1 C9  C14 SING Y N 19 
A1BN1 O1  C3  SING Y N 20 
A1BN1 N2  O1  SING Y N 21 
A1BN1 C1  N2  DOUB Y N 22 
A1BN1 C4  H5  SING N N 23 
A1BN1 C4  H4  SING N N 24 
A1BN1 C7  H7  SING N N 25 
A1BN1 C8  H9  SING N N 26 
A1BN1 C8  H10 SING N N 27 
A1BN1 C8  H8  SING N N 28 
A1BN1 C10 H11 SING N N 29 
A1BN1 C13 H14 SING N N 30 
A1BN1 C12 H13 SING N N 31 
A1BN1 C11 H12 SING N N 32 
A1BN1 N   H6  SING N N 33 
A1BN1 C2  H3  SING N N 34 
A1BN1 C   H   SING N N 35 
A1BN1 C   H2  SING N N 36 
A1BN1 C   H1  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 
A1BN1 SMILES           ACDLabs              14.52   "Cc1cc(CNC(=O)c2cn(C)c3ccccc32)on1"                                                                            
A1BN1 InChI            InChI                1.06    "InChI=1S/C15H15N3O2/c1-10-7-11(20-17-10)8-16-15(19)13-9-18(2)14-6-4-3-5-12(13)14/h3-7,9H,8H2,1-2H3,(H,16,19)" 
A1BN1 InChIKey         InChI                1.06    RYIGIXMEYULONZ-UHFFFAOYSA-N                                                                                    
A1BN1 SMILES_CANONICAL CACTVS               3.385   "Cn1cc(C(=O)NCc2onc(C)c2)c3ccccc13"                                                                            
A1BN1 SMILES           CACTVS               3.385   "Cn1cc(C(=O)NCc2onc(C)c2)c3ccccc13"                                                                            
A1BN1 SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "Cc1cc(on1)CNC(=O)c2cn(c3c2cccc3)C"                                                                            
A1BN1 SMILES           "OpenEye OEToolkits" 3.1.0.0 "Cc1cc(on1)CNC(=O)c2cn(c3c2cccc3)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 
A1BN1 "SYSTEMATIC NAME" ACDLabs              14.52   "1-methyl-N-[(3-methyl-1,2-oxazol-5-yl)methyl]-1H-indole-3-carboxamide" 
A1BN1 "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "1-methyl-~{N}-[(3-methyl-1,2-oxazol-5-yl)methyl]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 
A1BN1 "Create component" 2025-01-10 RCSB 
A1BN1 "Initial release"  2025-02-26 RCSB 
# 
