data_O9X
# 
_chem_comp.id                                    O9X 
_chem_comp.name                                  "(2R)-2-(difluoromethoxy)-N-(4-methylpyridin-3-yl)propanamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C10 H12 F2 N2 O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2023-08-17 
_chem_comp.pdbx_modified_date                    2023-11-03 
_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                        230.211 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     O9X 
_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        7GFF 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  RCSB 
# 
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_backbone_atom_flag 
_chem_comp_atom.pdbx_n_terminal_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 
O9X N1  N1  N 0 1 Y N N N N N 6.779  0.327  17.731 -3.521 -1.739 0.080  N1  O9X 1  
O9X C4  C1  C 0 1 Y N N N N N 7.157  0.103  20.099 -2.009 0.033  -0.248 C4  O9X 2  
O9X C5  C2  C 0 1 Y N N N N N 7.535  -0.059 18.764 -2.284 -1.321 -0.101 C5  O9X 3  
O9X C6  C3  C 0 1 Y N N N N N 5.602  0.893  18.010 -4.538 -0.902 0.130  C6  O9X 4  
O9X C7  C4  C 0 1 Y N N N N N 5.146  1.116  19.294 -4.344 0.461  -0.007 C7  O9X 5  
O9X C8  C5  C 0 1 Y N N N N N 5.924  0.721  20.378 -3.061 0.945  -0.200 C8  O9X 6  
O9X O1  O1  O 0 1 N N N N N N 9.751  1.041  21.011 0.114  -1.175 0.805  O1  O9X 7  
O9X C3  C6  C 0 1 N N N N N N 9.192  0.071  21.516 0.326  -0.169 0.162  C3  O9X 8  
O9X C1  C7  C 0 1 N N R N N N 9.845  -0.693 22.663 1.730  0.364  0.036  C1  O9X 9  
O9X O   O2  O 0 1 N N N N N N 10.944 0.061  23.203 2.641  -0.544 0.657  O   O9X 10 
O9X C2  C8  C 0 1 N N N N N N 10.642 0.842  24.258 3.944  -0.553 0.069  C2  O9X 11 
O9X F1  F1  F 0 1 N N N N N N 10.950 0.112  25.336 3.846  -0.921 -1.277 F1  O9X 12 
O9X F   F2  F 0 1 N N N N N N 11.462 1.905  24.103 4.506  0.725  0.163  F   O9X 13 
O9X C   C9  C 0 1 N N N N N N 10.430 -2.014 22.215 1.821  1.728  0.724  C   O9X 14 
O9X N   N2  N 0 1 N N N N N N 7.963  -0.373 21.161 -0.695 0.473  -0.440 N   O9X 15 
O9X C9  C10 C 0 1 N N N N N N 5.447  0.953  21.789 -2.808 2.423  -0.354 C9  O9X 16 
O9X H1  H1  H 0 1 N N N N N N 8.489  -0.521 18.555 -1.477 -2.037 -0.137 H1  O9X 17 
O9X H2  H2  H 0 1 N N N N N N 4.972  1.193  17.186 -5.536 -1.285 0.280  H2  O9X 18 
O9X H3  H3  H 0 1 N N N N N N 4.191  1.594  19.456 -5.183 1.139  0.035  H3  O9X 19 
O9X H4  H4  H 0 1 N N N N N N 9.092  -0.878 23.444 1.985  0.471  -1.018 H4  O9X 20 
O9X H5  H5  H 0 1 N N N N N N 9.584  1.141  24.254 4.576  -1.268 0.597  H5  O9X 21 
O9X H6  H6  H 0 1 N N N N N N 10.887 -2.524 23.076 1.566  1.621  1.779  H6  O9X 22 
O9X H7  H7  H 0 1 N N N N N N 9.632  -2.645 21.796 2.837  2.113  0.633  H7  O9X 23 
O9X H8  H8  H 0 1 N N N N N N 11.196 -1.834 21.446 1.126  2.421  0.251  H8  O9X 24 
O9X H9  H9  H 0 1 N N N N N N 7.583  -1.118 21.709 -0.519 1.241  -1.006 H9  O9X 25 
O9X H10 H10 H 0 1 N N N N N N 4.866  0.083  22.128 -2.868 2.693  -1.408 H10 O9X 26 
O9X H11 H11 H 0 1 N N N N N N 6.314  1.095  22.451 -3.558 2.980  0.207  H11 O9X 27 
O9X H12 H12 H 0 1 N N N N N N 4.813  1.851  21.818 -1.816 2.664  0.027  H12 O9X 28 
# 
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 
O9X N1 C6  DOUB Y N 1  
O9X N1 C5  SING Y N 2  
O9X C6 C7  SING Y N 3  
O9X C5 C4  DOUB Y N 4  
O9X C7 C8  DOUB Y N 5  
O9X C4 C8  SING Y N 6  
O9X C4 N   SING N N 7  
O9X C8 C9  SING N N 8  
O9X O1 C3  DOUB N N 9  
O9X N  C3  SING N N 10 
O9X C3 C1  SING N N 11 
O9X C  C1  SING N N 12 
O9X C1 O   SING N N 13 
O9X O  C2  SING N N 14 
O9X F  C2  SING N N 15 
O9X C2 F1  SING N N 16 
O9X C5 H1  SING N N 17 
O9X C6 H2  SING N N 18 
O9X C7 H3  SING N N 19 
O9X C1 H4  SING N N 20 
O9X C2 H5  SING N N 21 
O9X C  H6  SING N N 22 
O9X C  H7  SING N N 23 
O9X C  H8  SING N N 24 
O9X N  H9  SING N N 25 
O9X C9 H10 SING N N 26 
O9X C9 H11 SING N N 27 
O9X 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 
O9X SMILES           ACDLabs              12.01 "O=C(Nc1cnccc1C)C(C)OC(F)F"                                                                            
O9X InChI            InChI                1.06  "InChI=1S/C10H12F2N2O2/c1-6-3-4-13-5-8(6)14-9(15)7(2)16-10(11)12/h3-5,7,10H,1-2H3,(H,14,15)/t7-/m1/s1" 
O9X InChIKey         InChI                1.06  XVSORZZOZIKMAO-SSDOTTSWSA-N                                                                            
O9X SMILES_CANONICAL CACTVS               3.385 "C[C@@H](OC(F)F)C(=O)Nc1cnccc1C"                                                                       
O9X SMILES           CACTVS               3.385 "C[CH](OC(F)F)C(=O)Nc1cnccc1C"                                                                         
O9X SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "Cc1ccncc1NC(=O)[C@@H](C)OC(F)F"                                                                       
O9X SMILES           "OpenEye OEToolkits" 2.0.7 "Cc1ccncc1NC(=O)C(C)OC(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 
O9X "SYSTEMATIC NAME" ACDLabs              12.01 "(2R)-2-(difluoromethoxy)-N-(4-methylpyridin-3-yl)propanamide"             
O9X "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "(2~{R})-2-[bis(fluoranyl)methoxy]-~{N}-(4-methylpyridin-3-yl)propanamide" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
O9X "Create component" 2023-08-17 RCSB 
O9X "Initial release"  2023-11-08 RCSB 
# 
