data_A1BCH
# 
_chem_comp.id                                    A1BCH 
_chem_comp.name                                  "1-({5-[(1R)-1-(4-bromo-3-fluorophenyl)ethyl]-1,2,4-oxadiazol-3-yl}methyl)pyridin-2(1H)-one" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C16 H13 Br F 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                        378.196 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1BCH 
_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        7HIN 
_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 
A1BCH N1  N1  N  0 1 N N N N N N 4.496 30.333 -18.785 4.985  -0.300 0.814  N1  A1BCH 1  
A1BCH C4  C1  C  0 1 N N N N N N 4.160 31.632 -18.216 3.750  -0.694 1.496  C4  A1BCH 2  
A1BCH C5  C2  C  0 1 N N N N N N 5.396 29.523 -18.141 5.504  0.937  1.025  C5  A1BCH 3  
A1BCH C6  C3  C  0 1 N N N N N N 5.707 28.306 -18.627 6.644  1.324  0.407  C6  A1BCH 4  
A1BCH C7  C4  C  0 1 N N N N N N 5.098 27.864 -19.811 7.302  0.442  -0.462 C7  A1BCH 5  
A1BCH C8  C5  C  0 1 N N N N N N 4.209 28.654 -20.462 6.780  -0.801 -0.673 C8  A1BCH 6  
A1BCH C10 C6  C  0 1 Y N N N N N 6.222 36.920 -18.700 -1.459 1.223  -0.331 C10 A1BCH 7  
A1BCH C13 C7  C  0 1 Y N N N N N 7.772 38.355 -16.892 -3.989 0.214  0.155  C13 A1BCH 8  
A1BCH C15 C8  C  0 1 Y N N N N N 6.975 38.008 -19.129 -1.885 0.086  -0.989 C15 A1BCH 9  
A1BCH F   F1  F  0 1 N N N N N N 8.440 39.781 -18.643 -3.569 -1.533 -1.391 F   A1BCH 10 
A1BCH C14 C9  C  0 1 Y N N N N N 7.731 38.711 -18.225 -3.151 -0.421 -0.748 C14 A1BCH 11 
A1BCH BR  BR1 BR 0 0 N N N N N N 8.829 39.337 -15.659 -5.718 -0.475 0.487  BR  A1BCH 12 
A1BCH C12 C10 C  0 1 Y N N N N N 7.035 37.269 -16.454 -3.559 1.352  0.813  C12 A1BCH 13 
A1BCH C11 C11 C  0 1 Y N N N N N 6.267 36.559 -17.360 -2.296 1.856  0.570  C11 A1BCH 14 
A1BCH C1  C12 C  0 1 N N S N N N 5.324 36.181 -19.685 -0.079 1.770  -0.589 C1  A1BCH 15 
A1BCH C   C13 C  0 1 N N N N N N 3.896 36.714 -19.658 0.057  2.134  -2.069 C   A1BCH 16 
A1BCH C2  C14 C  0 1 Y N N N N N 5.322 34.718 -19.405 0.950  0.729  -0.231 C2  A1BCH 17 
A1BCH O1  O1  O  0 1 Y N N N N N 6.336 33.967 -19.859 1.073  -0.487 -0.772 O1  A1BCH 18 
A1BCH N2  N2  N  0 1 Y N N N N N 6.041 32.638 -19.477 2.003  -1.073 -0.260 N2  A1BCH 19 
A1BCH C3  C15 C  0 1 Y N N N N N 4.911 32.756 -18.850 2.565  -0.324 0.641  C3  A1BCH 20 
A1BCH N   N3  N  0 1 Y N N N N N 4.425 34.033 -18.782 1.898  0.844  0.666  N   A1BCH 21 
A1BCH C9  C16 C  0 1 N N N N N N 3.862 29.953 -19.968 5.597  -1.171 -0.010 C9  A1BCH 22 
A1BCH O   O2  O  0 1 N N N N N N 3.074 30.722 -20.511 5.120  -2.280 -0.189 O   A1BCH 23 
A1BCH H5  H1  H  0 1 N N N N N N 4.394 31.616 -17.141 3.755  -1.771 1.664  H5  A1BCH 24 
A1BCH H4  H2  H  0 1 N N N N N N 3.083 31.808 -18.354 3.682  -0.177 2.453  H4  A1BCH 25 
A1BCH H6  H3  H  0 1 N N N N N N 5.863 29.866 -17.230 5.000  1.620  1.694  H6  A1BCH 26 
A1BCH H7  H4  H  0 1 N N N N N N 6.417 27.677 -18.111 7.046  2.310  0.582  H7  A1BCH 27 
A1BCH H8  H5  H  0 1 N N N N N N 5.339 26.888 -20.206 8.212  0.743  -0.960 H8  A1BCH 28 
A1BCH H9  H6  H  0 1 N N N N N N 3.752 28.296 -21.373 7.273  -1.493 -1.339 H9  A1BCH 29 
A1BCH H12 H7  H  0 1 N N N N N N 6.965 38.298 -20.169 -1.232 -0.408 -1.693 H12 A1BCH 30 
A1BCH H11 H8  H  0 1 N N N N N N 7.059 36.978 -15.414 -4.212 1.848  1.516  H11 A1BCH 31 
A1BCH H10 H9  H  0 1 N N N N N N 5.693 35.710 -17.019 -1.961 2.745  1.084  H10 A1BCH 32 
A1BCH H3  H10 H  0 1 N N N N N N 5.726 36.340 -20.696 0.079  2.661  0.020  H3  A1BCH 33 
A1BCH H   H11 H  0 1 N N N N N N 3.903 37.794 -19.865 -0.687 2.887  -2.328 H   A1BCH 34 
A1BCH H1  H12 H  0 1 N N N N N N 3.298 36.198 -20.423 1.055  2.529  -2.256 H1  A1BCH 35 
A1BCH H2  H13 H  0 1 N N N N N N 3.456 36.534 -18.666 -0.101 1.243  -2.678 H2  A1BCH 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 
A1BCH C   C1  SING N N 1  
A1BCH C2  C1  SING N N 2  
A1BCH C2  N   DOUB Y N 3  
A1BCH N   C3  SING Y N 4  
A1BCH C4  C3  SING N N 5  
A1BCH N1  C4  SING N N 6  
A1BCH N1  C5  SING N N 7  
A1BCH C5  C6  DOUB N N 8  
A1BCH C6  C7  SING N N 9  
A1BCH C7  C8  DOUB N N 10 
A1BCH C8  C9  SING N N 11 
A1BCH C9  N1  SING N N 12 
A1BCH O   C9  DOUB N N 13 
A1BCH C3  N2  DOUB Y N 14 
A1BCH N2  O1  SING Y N 15 
A1BCH O1  C2  SING Y N 16 
A1BCH C1  C10 SING N N 17 
A1BCH C10 C11 SING Y N 18 
A1BCH C11 C12 DOUB Y N 19 
A1BCH C12 C13 SING Y N 20 
A1BCH BR  C13 SING N N 21 
A1BCH C13 C14 DOUB Y N 22 
A1BCH C14 F   SING N N 23 
A1BCH C15 C14 SING Y N 24 
A1BCH C10 C15 DOUB Y N 25 
A1BCH C4  H5  SING N N 26 
A1BCH C4  H4  SING N N 27 
A1BCH C5  H6  SING N N 28 
A1BCH C6  H7  SING N N 29 
A1BCH C7  H8  SING N N 30 
A1BCH C8  H9  SING N N 31 
A1BCH C15 H12 SING N N 32 
A1BCH C12 H11 SING N N 33 
A1BCH C11 H10 SING N N 34 
A1BCH C1  H3  SING N N 35 
A1BCH C   H   SING N N 36 
A1BCH C   H1  SING N N 37 
A1BCH C   H2  SING N N 38 
# 
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 
A1BCH SMILES           ACDLabs              14.52   "Brc1ccc(cc1F)C(C)c1nc(CN2C=CC=CC2=O)no1"                                                                                  
A1BCH InChI            InChI                1.06    "InChI=1S/C16H13BrFN3O2/c1-10(11-5-6-12(17)13(18)8-11)16-19-14(20-23-16)9-21-7-3-2-4-15(21)22/h2-8,10H,9H2,1H3/t10-/m1/s1" 
A1BCH InChIKey         InChI                1.06    MLFBKVSUVBBPBQ-SNVBAGLBSA-N                                                                                                
A1BCH SMILES_CANONICAL CACTVS               3.385   "C[C@H](c1onc(CN2C=CC=CC2=O)n1)c3ccc(Br)c(F)c3"                                                                            
A1BCH SMILES           CACTVS               3.385   "C[CH](c1onc(CN2C=CC=CC2=O)n1)c3ccc(Br)c(F)c3"                                                                             
A1BCH SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "C[C@@H](c1ccc(c(c1)F)Br)c2nc(no2)CN3C=CC=CC3=O"                                                                           
A1BCH SMILES           "OpenEye OEToolkits" 3.1.0.0 "CC(c1ccc(c(c1)F)Br)c2nc(no2)CN3C=CC=CC3=O"                                                                                
# 
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 
A1BCH "SYSTEMATIC NAME" ACDLabs              14.52   "1-({5-[(1R)-1-(4-bromo-3-fluorophenyl)ethyl]-1,2,4-oxadiazol-3-yl}methyl)pyridin-2(1H)-one"       
A1BCH "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "1-[[5-[(1~{S})-1-(4-bromanyl-3-fluoranyl-phenyl)ethyl]-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 
A1BCH "Create component" 2024-10-04 RCSB 
A1BCH "Initial release"  2024-10-16 RCSB 
# 
