data_O1X
# 
_chem_comp.id                                    O1X 
_chem_comp.name                                  "(2S)-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                     2023-08-16 
_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                     O1X 
_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        7GF4 
_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 
O1X N1  N1  N 0 1 Y N N N N N 6.700  0.380  17.693 -3.624 -1.607 -0.028 N1  O1X 1  
O1X C4  C1  C 0 1 Y N N N N N 7.327  -0.094 19.972 -2.021 0.104  -0.213 C4  O1X 2  
O1X C5  C2  C 0 1 Y N N N N N 7.552  -0.124 18.594 -2.388 -1.233 -0.291 C5  O1X 3  
O1X C6  C3  C 0 1 Y N N N N N 5.570  0.923  18.156 -4.555 -0.739 0.316  C6  O1X 4  
O1X C7  C4  C 0 1 Y N N N N N 5.262  1.016  19.499 -4.266 0.609  0.415  C7  O1X 5  
O1X C8  C5  C 0 1 Y N N N N N 6.153  0.522  20.446 -2.980 1.048  0.147  C8  O1X 6  
O1X O1  O1  O 0 1 N N N N N N 9.784  0.942  21.175 0.107  -1.408 0.297  O1  O1X 7  
O1X C3  C6  C 0 1 N N N N N N 9.387  -0.205 21.373 0.321  -0.308 -0.166 C3  O1X 8  
O1X C1  C7  C 0 1 N N S N N N 10.231 -1.191 22.178 1.739  0.157  -0.376 C1  O1X 9  
O1X O   O2  O 0 1 N N N N N N 11.570 -0.689 22.359 2.644  -0.867 0.043  O   O1X 10 
O1X C2  C8  C 0 1 N N N N N N 12.513 -1.171 21.501 3.893  -0.374 0.531  C2  O1X 11 
O1X F1  F1  F 0 1 N N N N N N 13.117 -2.201 22.101 4.533  0.355  -0.477 F1  O1X 12 
O1X F   F2  F 0 1 N N N N N N 13.487 -0.247 21.408 3.668  0.456  1.635  F   O1X 13 
O1X C   C9  C 0 1 N N N N N N 9.681  -1.411 23.571 1.963  0.459  -1.859 C   O1X 14 
O1X N   N2  N 0 1 N N N N N N 8.225  -0.707 20.882 -0.708 0.498  -0.493 N   O1X 15 
O1X C9  C10 C 0 1 N N N N N N 5.901  0.735  21.917 -2.627 2.510  0.244  C9  O1X 16 
O1X H1  H1  H 0 1 N N N N N N 8.464  -0.579 18.236 -1.653 -1.973 -0.570 H1  O1X 17 
O1X H2  H2  H 0 1 N N N N N N 4.859  1.310  17.441 -5.556 -1.087 0.524  H2  O1X 18 
O1X H3  H3  H 0 1 N N N N N N 4.334  1.470  19.813 -5.036 1.313  0.698  H3  O1X 19 
O1X H4  H4  H 0 1 N N N N N N 10.258 -2.154 21.646 1.916  1.060  0.209  H4  O1X 20 
O1X H5  H5  H 0 1 N N N N N N 12.089 -1.438 20.522 4.523  -1.212 0.829  H5  O1X 21 
O1X H6  H6  H 0 1 N N N N N N 10.320 -2.126 24.110 1.786  -0.443 -2.444 H6  O1X 22 
O1X H7  H7  H 0 1 N N N N N N 9.663  -0.454 24.113 1.273  1.240  -2.179 H7  O1X 23 
O1X H8  H8  H 0 1 N N N N N N 8.659  -1.813 23.502 2.988  0.796  -2.011 H8  O1X 24 
O1X H9  H9  H 0 1 N N N N N N 7.972  -1.620 21.201 -0.538 1.351  -0.922 H9  O1X 25 
O1X H10 H10 H 0 1 N N N N N N 5.340  -0.121 22.321 -2.791 2.988  -0.722 H10 O1X 26 
O1X H11 H11 H 0 1 N N N N N N 6.862  0.825  22.444 -3.255 2.986  0.996  H11 O1X 27 
O1X H12 H12 H 0 1 N N N N N N 5.317  1.656  22.059 -1.579 2.612  0.527  H12 O1X 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 
O1X N1 C6  DOUB Y N 1  
O1X N1 C5  SING Y N 2  
O1X C6 C7  SING Y N 3  
O1X C5 C4  DOUB Y N 4  
O1X C7 C8  DOUB Y N 5  
O1X C4 C8  SING Y N 6  
O1X C4 N   SING N N 7  
O1X C8 C9  SING N N 8  
O1X N  C3  SING N N 9  
O1X O1 C3  DOUB N N 10 
O1X C3 C1  SING N N 11 
O1X F  C2  SING N N 12 
O1X C2 F1  SING N N 13 
O1X C2 O   SING N N 14 
O1X C1 O   SING N N 15 
O1X C1 C   SING N N 16 
O1X C5 H1  SING N N 17 
O1X C6 H2  SING N N 18 
O1X C7 H3  SING N N 19 
O1X C1 H4  SING N N 20 
O1X C2 H5  SING N N 21 
O1X C  H6  SING N N 22 
O1X C  H7  SING N N 23 
O1X C  H8  SING N N 24 
O1X N  H9  SING N N 25 
O1X C9 H10 SING N N 26 
O1X C9 H11 SING N N 27 
O1X 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 
O1X SMILES           ACDLabs              12.01 "O=C(Nc1cnccc1C)C(C)OC(F)F"                                                                            
O1X 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-/m0/s1" 
O1X InChIKey         InChI                1.06  XVSORZZOZIKMAO-ZETCQYMHSA-N                                                                            
O1X SMILES_CANONICAL CACTVS               3.385 "C[C@H](OC(F)F)C(=O)Nc1cnccc1C"                                                                        
O1X SMILES           CACTVS               3.385 "C[CH](OC(F)F)C(=O)Nc1cnccc1C"                                                                         
O1X SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "Cc1ccncc1NC(=O)[C@H](C)OC(F)F"                                                                        
O1X 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 
O1X "SYSTEMATIC NAME" ACDLabs              12.01 "(2S)-2-(difluoromethoxy)-N-(4-methylpyridin-3-yl)propanamide"             
O1X "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "(2~{S})-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 
O1X "Create component" 2023-08-16 RCSB 
O1X "Initial release"  2023-11-08 RCSB 
# 
