data_A1BT4
# 
_chem_comp.id                                    A1BT4 
_chem_comp.name                                  "5-(difluoromethoxy)pyridin-2(1H)-one" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C6 H5 F2 N O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2025-01-22 
_chem_comp.pdbx_modified_date                    2025-08-08 
_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                        161.106 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1BT4 
_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        7HS4 
_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 
A1BT4 N1 N1 N 0 1 N N N N N N -19.323 -45.432 15.480 1.357  1.133  0.001  N1 A1BT4 1  
A1BT4 C4 C1 C 0 1 N N N N N N -20.722 -46.870 14.231 2.202  -1.097 0.003  C4 A1BT4 2  
A1BT4 C5 C2 C 0 1 N N N N N N -20.022 -46.605 15.438 2.409  0.293  0.002  C5 A1BT4 3  
A1BT4 C6 C3 C 0 1 N N N N N N -19.291 -44.544 14.452 0.084  0.653  0.003  C6 A1BT4 4  
A1BT4 C1 C4 C 0 1 N N N N N N -19.982 -44.510 10.976 -2.476 -0.179 -0.004 C1 A1BT4 5  
A1BT4 C2 C5 C 0 1 N N N N N N -19.949 -44.805 13.313 -0.151 -0.684 -0.001 C2 A1BT4 6  
A1BT4 C3 C6 C 0 1 N N N N N N -20.681 -45.983 13.195 0.928  -1.584 -0.006 C3 A1BT4 7  
A1BT4 F1 F1 F 0 1 N N N N N N -19.699 -43.540 10.098 -2.372 0.611  1.146  F1 A1BT4 8  
A1BT4 F2 F2 F 0 1 N N N N N N -18.950 -45.355 10.876 -2.365 0.632  -1.138 F2 A1BT4 9  
A1BT4 O1 O1 O 0 1 N N N N N N -19.994 -43.979 12.218 -1.429 -1.152 -0.009 O1 A1BT4 10 
A1BT4 O2 O2 O 0 1 N N N N N N -20.002 -47.370 16.442 3.546  0.740  0.001  O2 A1BT4 11 
A1BT4 H4 H1 H 0 1 N N N N N N -18.809 -45.216 16.310 1.508  2.091  0.004  H4 A1BT4 12 
A1BT4 H3 H2 H 0 1 N N N N N N -21.292 -47.782 14.132 3.044  -1.773 0.003  H3 A1BT4 13 
A1BT4 H5 H3 H 0 1 N N N N N N -18.734 -43.624 14.553 -0.747 1.342  0.007  H5 A1BT4 14 
A1BT4 H1 H4 H 0 1 N N N N N N -20.936 -45.004 10.741 -3.441 -0.685 -0.011 H1 A1BT4 15 
A1BT4 H2 H5 H 0 1 N N N N N N -21.217 -46.195 12.282 0.751  -2.649 -0.009 H2 A1BT4 16 
# 
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 
A1BT4 F1 C1 SING N N 1  
A1BT4 C1 F2 SING N N 2  
A1BT4 C1 O1 SING N N 3  
A1BT4 O1 C2 SING N N 4  
A1BT4 C2 C3 SING N N 5  
A1BT4 C3 C4 DOUB N N 6  
A1BT4 C4 C5 SING N N 7  
A1BT4 C5 O2 DOUB N N 8  
A1BT4 C5 N1 SING N N 9  
A1BT4 N1 C6 SING N N 10 
A1BT4 C2 C6 DOUB N N 11 
A1BT4 N1 H4 SING N N 12 
A1BT4 C4 H3 SING N N 13 
A1BT4 C6 H5 SING N N 14 
A1BT4 C1 H1 SING N N 15 
A1BT4 C3 H2 SING N N 16 
# 
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 
A1BT4 SMILES           ACDLabs              14.52   "O=C1C=CC(OC(F)F)=CN1"                                           
A1BT4 InChI            InChI                1.06    "InChI=1S/C6H5F2NO2/c7-6(8)11-4-1-2-5(10)9-3-4/h1-3,6H,(H,9,10)" 
A1BT4 InChIKey         InChI                1.06    VRWFXRMPZMWPKH-UHFFFAOYSA-N                                      
A1BT4 SMILES_CANONICAL CACTVS               3.385   "FC(F)OC1=CNC(=O)C=C1"                                           
A1BT4 SMILES           CACTVS               3.385   "FC(F)OC1=CNC(=O)C=C1"                                           
A1BT4 SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "C1=CC(=O)NC=C1OC(F)F"                                           
A1BT4 SMILES           "OpenEye OEToolkits" 3.1.0.0 "C1=CC(=O)NC=C1OC(F)F"                                           
# 
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 
A1BT4 "SYSTEMATIC NAME" ACDLabs              14.52   "5-(difluoromethoxy)pyridin-2(1H)-one"          
A1BT4 "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "5-[bis(fluoranyl)methoxy]-1~{H}-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 
A1BT4 "Create component" 2025-01-22 RCSB 
A1BT4 "Initial release"  2025-08-13 RCSB 
# 
