data_A1BDJ
# 
_chem_comp.id                                    A1BDJ 
_chem_comp.name                                  "5-fluoro-N-(oxan-4-yl)pyridin-2-amine" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C10 H13 F N2 O" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-10-15 
_chem_comp.pdbx_modified_date                    2024-10-25 
_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                        196.221 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1BDJ 
_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        7HKK 
_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 
A1BDJ N1  N1  N 0 1 Y N N N N N -8.821  -72.260 -19.271 -1.936 -1.366 -0.486 N1  A1BDJ 1  
A1BDJ C4  C1  C 0 1 N N N N N N -5.330  -72.100 -20.416 1.520  -0.282 0.189  C4  A1BDJ 2  
A1BDJ C5  C2  C 0 1 N N N N N N -4.644  -70.742 -20.407 2.702  -1.185 0.556  C5  A1BDJ 3  
A1BDJ C6  C3  C 0 1 N N N N N N -3.149  -70.912 -20.286 3.909  -0.313 0.912  C6  A1BDJ 4  
A1BDJ C7  C4  C 0 1 N N N N N N -3.096  -73.226 -20.800 3.170  1.439  -0.550 C7  A1BDJ 5  
A1BDJ C8  C5  C 0 1 N N N N N N -4.363  -73.188 -19.974 1.934  0.637  -0.965 C8  A1BDJ 6  
A1BDJ N   N2  N 0 1 N N N N N N -6.518  -72.093 -19.558 0.383  -1.107 -0.226 N   A1BDJ 7  
A1BDJ C   C6  C 0 1 Y N N N N N -10.279 -70.966 -20.616 -3.462 0.321  0.107  C   A1BDJ 8  
A1BDJ O   O1  O 0 1 N N N N N N -2.665  -71.909 -21.181 4.221  0.539  -0.192 O   A1BDJ 9  
A1BDJ C1  C7  C 0 1 Y N N N N N -9.247  -70.419 -21.316 -2.415 1.140  0.513  C1  A1BDJ 10 
A1BDJ C2  C8  C 0 1 Y N N N N N -7.960  -70.782 -20.966 -1.122 0.662  0.403  C2  A1BDJ 11 
A1BDJ C3  C9  C 0 1 Y N N N N N -7.785  -71.717 -19.938 -0.913 -0.615 -0.109 C3  A1BDJ 12 
A1BDJ C9  C10 C 0 1 Y N N N N N -10.063 -71.874 -19.611 -3.181 -0.938 -0.392 C9  A1BDJ 13 
A1BDJ F   F1  F 0 1 N N N N N N -11.549 -70.576 -20.907 -4.740 0.749  0.199  F   A1BDJ 14 
A1BDJ H3  H1  H 0 1 N N N N N N -5.640  -72.318 -21.448 1.238  0.320  1.053  H3  A1BDJ 15 
A1BDJ H4  H2  H 0 1 N N N N N N -4.875  -70.213 -21.343 2.434  -1.804 1.412  H4  A1BDJ 16 
A1BDJ H5  H3  H 0 1 N N N N N N -5.013  -70.155 -19.553 2.950  -1.822 -0.292 H5  A1BDJ 17 
A1BDJ H7  H4  H 0 1 N N N N N N -2.660  -69.955 -20.519 3.673  0.295  1.785  H7  A1BDJ 18 
A1BDJ H6  H5  H 0 1 N N N N N N -2.905  -71.208 -19.255 4.765  -0.951 1.133  H6  A1BDJ 19 
A1BDJ H8  H6  H 0 1 N N N N N N -3.282  -73.816 -21.709 3.495  2.063  -1.383 H8  A1BDJ 20 
A1BDJ H9  H7  H 0 1 N N N N N N -2.300  -73.703 -20.209 2.925  2.070  0.304  H9  A1BDJ 21 
A1BDJ H10 H8  H 0 1 N N N N N N -4.867  -74.162 -20.061 2.167  0.037  -1.844 H10 A1BDJ 22 
A1BDJ H11 H9  H 0 1 N N N N N N -4.091  -73.009 -18.923 1.117  1.322  -1.196 H11 A1BDJ 23 
A1BDJ H2  H10 H 0 1 N N N N N N -6.285  -71.494 -18.792 0.533  -1.997 -0.582 H2  A1BDJ 24 
A1BDJ H   H11 H 0 1 N N N N N N -9.429  -69.722 -22.121 -2.607 2.127  0.907  H   A1BDJ 25 
A1BDJ H1  H12 H 0 1 N N N N N N -7.108  -70.354 -21.474 -0.285 1.272  0.709  H1  A1BDJ 26 
A1BDJ H12 H13 H 0 1 N N N N N N -10.909 -72.288 -19.082 -3.991 -1.578 -0.710 H12 A1BDJ 27 
# 
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 
A1BDJ C  F   SING N N 1  
A1BDJ C  C1  DOUB Y N 2  
A1BDJ C1 C2  SING Y N 3  
A1BDJ C2 C3  DOUB Y N 4  
A1BDJ N  C3  SING N N 5  
A1BDJ C4 N   SING N N 6  
A1BDJ C4 C5  SING N N 7  
A1BDJ C5 C6  SING N N 8  
A1BDJ C6 O   SING N N 9  
A1BDJ O  C7  SING N N 10 
A1BDJ C7 C8  SING N N 11 
A1BDJ C8 C4  SING N N 12 
A1BDJ C3 N1  SING Y N 13 
A1BDJ N1 C9  DOUB Y N 14 
A1BDJ C9 C   SING Y N 15 
A1BDJ C4 H3  SING N N 16 
A1BDJ C5 H4  SING N N 17 
A1BDJ C5 H5  SING N N 18 
A1BDJ C6 H7  SING N N 19 
A1BDJ C6 H6  SING N N 20 
A1BDJ C7 H8  SING N N 21 
A1BDJ C7 H9  SING N N 22 
A1BDJ C8 H10 SING N N 23 
A1BDJ C8 H11 SING N N 24 
A1BDJ N  H2  SING N N 25 
A1BDJ C1 H   SING N N 26 
A1BDJ C2 H1  SING N N 27 
A1BDJ C9 H12 SING N N 28 
# 
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 
A1BDJ SMILES           ACDLabs              14.52   "Fc1ccc(nc1)NC1CCOCC1"                                                                
A1BDJ InChI            InChI                1.06    "InChI=1S/C10H13FN2O/c11-8-1-2-10(12-7-8)13-9-3-5-14-6-4-9/h1-2,7,9H,3-6H2,(H,12,13)" 
A1BDJ InChIKey         InChI                1.06    DGYWCGILBGNERL-UHFFFAOYSA-N                                                           
A1BDJ SMILES_CANONICAL CACTVS               3.385   "Fc1ccc(NC2CCOCC2)nc1"                                                                
A1BDJ SMILES           CACTVS               3.385   "Fc1ccc(NC2CCOCC2)nc1"                                                                
A1BDJ SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "c1cc(ncc1F)NC2CCOCC2"                                                                
A1BDJ SMILES           "OpenEye OEToolkits" 3.1.0.0 "c1cc(ncc1F)NC2CCOCC2"                                                                
# 
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 
A1BDJ "SYSTEMATIC NAME" ACDLabs              14.52   "5-fluoro-N-(oxan-4-yl)pyridin-2-amine"       
A1BDJ "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "5-fluoranyl-~{N}-(oxan-4-yl)pyridin-2-amine" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1BDJ "Create component" 2024-10-15 RCSB 
A1BDJ "Initial release"  2024-10-30 RCSB 
# 
