data_A1BCI
# 
_chem_comp.id                                    A1BCI 
_chem_comp.name                                  "1-({5-[(4-iodophenyl)methyl]-1,2,4-oxadiazol-3-yl}methyl)pyridin-2(1H)-one" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C15 H12 I N3 O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-10-04 
_chem_comp.pdbx_modified_date                    2024-10-11 
_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                        393.179 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1BCI 
_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        7HIO 
_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 
A1BCI N1  N1  N 0 1 N N N N N N 33.613 39.228 8.555  5.340  0.486  -0.768 N1  A1BCI 1  
A1BCI C4  C1  C 0 1 N N N N N N 31.458 33.671 8.106  0.581  -1.209 1.758  C4  A1BCI 2  
A1BCI C5  C2  C 0 1 Y N N N N N 32.037 35.012 8.408  1.588  -1.048 0.649  C5  A1BCI 3  
A1BCI C6  C3  C 0 1 Y N N N N N 32.986 36.857 8.399  3.042  -0.289 -0.688 C6  A1BCI 4  
A1BCI C7  C4  C 0 1 N N N N N N 33.791 37.977 7.827  4.020  0.617  -1.390 C7  A1BCI 5  
A1BCI C8  C5  C 0 1 N N N N N N 34.540 39.601 9.492  6.213  -0.444 -1.234 C8  A1BCI 6  
A1BCI C10 C6  C 0 1 N N N N N N 33.372 41.637 9.842  7.820  0.246  0.389  C10 A1BCI 7  
A1BCI C13 C7  C 0 1 Y N N N N N 29.182 33.261 7.103  -1.606 -1.782 0.684  C13 A1BCI 8  
A1BCI O   O1  O 0 1 N N N N N N 31.699 39.634 7.407  4.881  2.125  0.664  O   A1BCI 9  
A1BCI C12 C8  C 0 1 N N N N N N 32.519 40.030 8.228  5.676  1.294  0.256  C12 A1BCI 10 
A1BCI C11 C9  C 0 1 N N N N N N 32.441 41.280 8.924  6.942  1.179  0.855  C11 A1BCI 11 
A1BCI C9  C10 C 0 1 N N N N N N 34.443 40.780 10.137 7.439  -0.580 -0.678 C9  A1BCI 12 
A1BCI N   N2  N 0 1 Y N N N N N 32.750 35.751 7.631  2.280  0.031  0.372  N   A1BCI 13 
A1BCI N2  N3  N 0 1 Y N N N N N 32.462 36.817 9.585  2.783  -1.525 -0.994 N2  A1BCI 14 
A1BCI O1  O2  O 0 1 Y N N N N N 31.809 35.561 9.606  1.952  -1.980 -0.237 O1  A1BCI 15 
A1BCI C3  C11 C 0 1 Y N N N N N 30.486 33.705 6.948  -0.787 -0.826 1.254  C3  A1BCI 16 
A1BCI C2  C12 C 0 1 Y N N N N N 30.876 34.181 5.705  -1.222 0.482  1.362  C2  A1BCI 17 
A1BCI C1  C13 C 0 1 Y N N N N N 29.993 34.213 4.640  -2.476 0.834  0.900  C1  A1BCI 18 
A1BCI C14 C14 C 0 1 Y N N N N N 28.287 33.286 6.050  -2.859 -1.430 0.216  C14 A1BCI 19 
A1BCI C   C15 C 0 1 Y N N N N N 28.700 33.761 4.820  -3.296 -0.123 0.330  C   A1BCI 20 
A1BCI I   I1  I 0 1 N N N N N N 27.356 33.774 3.206  -5.198 0.409  -0.369 I   A1BCI 21 
A1BCI H3  H1  H 0 1 N N N N N N 30.929 33.306 8.999  0.568  -2.247 2.090  H3  A1BCI 22 
A1BCI H2  H2  H 0 1 N N N N N N 32.278 32.981 7.858  0.854  -0.564 2.593  H2  A1BCI 23 
A1BCI H4  H3  H 0 1 N N N N N N 34.855 37.699 7.861  3.681  1.650  -1.309 H4  A1BCI 24 
A1BCI H5  H4  H 0 1 N N N N N N 33.485 38.132 6.782  4.085  0.338  -2.441 H5  A1BCI 25 
A1BCI H6  H5  H 0 1 N N N N N N 35.363 38.939 9.718  5.924  -1.082 -2.056 H6  A1BCI 26 
A1BCI H8  H6  H 0 1 N N N N N N 33.289 42.587 10.349 8.798  0.143  0.836  H8  A1BCI 27 
A1BCI H10 H7  H 0 1 N N N N N N 28.859 32.889 8.064  -1.266 -2.804 0.600  H10 A1BCI 28 
A1BCI H9  H8  H 0 1 N N N N N N 31.623 41.952 8.713  7.218  1.825  1.677  H9  A1BCI 29 
A1BCI H7  H9  H 0 1 N N N N N N 35.181 41.062 10.873 8.125  -1.324 -1.057 H7  A1BCI 30 
A1BCI H1  H10 H 0 1 N N N N N N 31.887 34.533 5.566  -0.581 1.229  1.807  H1  A1BCI 31 
A1BCI H   H11 H 0 1 N N N N N N 30.311 34.587 3.678  -2.816 1.855  0.985  H   A1BCI 32 
A1BCI H11 H12 H 0 1 N N N N N N 27.274 32.937 6.187  -3.499 -2.177 -0.229 H11 A1BCI 33 
# 
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 
A1BCI I   C   SING N N 1  
A1BCI C   C1  SING Y N 2  
A1BCI C1  C2  DOUB Y N 3  
A1BCI C2  C3  SING Y N 4  
A1BCI C3  C4  SING N N 5  
A1BCI C4  C5  SING N N 6  
A1BCI C5  N   DOUB Y N 7  
A1BCI N   C6  SING Y N 8  
A1BCI C6  C7  SING N N 9  
A1BCI C7  N1  SING N N 10 
A1BCI N1  C8  SING N N 11 
A1BCI C8  C9  DOUB N N 12 
A1BCI C9  C10 SING N N 13 
A1BCI C10 C11 DOUB N N 14 
A1BCI C11 C12 SING N N 15 
A1BCI N1  C12 SING N N 16 
A1BCI C12 O   DOUB N N 17 
A1BCI N2  C6  DOUB Y N 18 
A1BCI O1  N2  SING Y N 19 
A1BCI C5  O1  SING Y N 20 
A1BCI C13 C3  DOUB Y N 21 
A1BCI C14 C13 SING Y N 22 
A1BCI C   C14 DOUB Y N 23 
A1BCI C4  H3  SING N N 24 
A1BCI C4  H2  SING N N 25 
A1BCI C7  H4  SING N N 26 
A1BCI C7  H5  SING N N 27 
A1BCI C8  H6  SING N N 28 
A1BCI C10 H8  SING N N 29 
A1BCI C13 H10 SING N N 30 
A1BCI C11 H9  SING N N 31 
A1BCI C9  H7  SING N N 32 
A1BCI C2  H1  SING N N 33 
A1BCI C1  H   SING N N 34 
A1BCI C14 H11 SING N N 35 
# 
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 
A1BCI SMILES           ACDLabs              14.52   "Ic1ccc(cc1)Cc1nc(CN2C=CC=CC2=O)no1"                                                                
A1BCI InChI            InChI                1.06    "InChI=1S/C15H12IN3O2/c16-12-6-4-11(5-7-12)9-14-17-13(18-21-14)10-19-8-2-1-3-15(19)20/h1-8H,9-10H2" 
A1BCI InChIKey         InChI                1.06    FNZVWTMSQIJAJD-UHFFFAOYSA-N                                                                         
A1BCI SMILES_CANONICAL CACTVS               3.385   "Ic1ccc(Cc2onc(CN3C=CC=CC3=O)n2)cc1"                                                                
A1BCI SMILES           CACTVS               3.385   "Ic1ccc(Cc2onc(CN3C=CC=CC3=O)n2)cc1"                                                                
A1BCI SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "c1cc(ccc1Cc2nc(no2)CN3C=CC=CC3=O)I"                                                                
A1BCI SMILES           "OpenEye OEToolkits" 3.1.0.0 "c1cc(ccc1Cc2nc(no2)CN3C=CC=CC3=O)I"                                                                
# 
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 
A1BCI "SYSTEMATIC NAME" ACDLabs              14.52   "1-({5-[(4-iodophenyl)methyl]-1,2,4-oxadiazol-3-yl}methyl)pyridin-2(1H)-one" 
A1BCI "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "1-[[5-[(4-iodophenyl)methyl]-1,2,4-oxadiazol-3-yl]methyl]pyridin-2-one"     
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1BCI "Create component" 2024-10-04 RCSB 
A1BCI "Initial release"  2024-10-16 RCSB 
# 
