data_WXF
# 
_chem_comp.id                                    WXF 
_chem_comp.name                                  "(2-hydroxy-3H-imidazo[4,5-b]pyridin-7-yl)[(2R)-2-methylmorpholin-4-yl]methanone" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C12 H14 N4 O3" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2022-10-21 
_chem_comp.pdbx_modified_date                    2022-11-04 
_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                        262.265 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     WXF 
_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        7FR8 
_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.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 
WXF C18  C1  C 0 1 N N N -24.847 -7.085 -21.754 2.768  -0.855 -1.638 C18  WXF 1  
WXF C17  C2  C 0 1 N N N -23.993 -5.845 -21.694 1.903  -1.309 -0.456 C17  WXF 2  
WXF C15  C3  C 0 1 Y N N -19.416 -7.316 -21.869 -0.642 -1.972 0.659  C15  WXF 3  
WXF C14  C4  C 0 1 Y N N -18.110 -7.488 -21.372 -1.789 -2.667 0.325  C14  WXF 4  
WXF C12  C5  C 0 1 Y N N -18.149 -5.457 -20.285 -2.949 -0.730 -0.148 C12  WXF 5  
WXF C01  C6  C 0 1 N N N -23.888 -8.286 -18.362 5.177  1.414  0.085  C01  WXF 6  
WXF C02  C7  C 0 1 N N R -23.703 -7.980 -19.868 3.810  0.872  -0.336 C02  WXF 7  
WXF C03  C8  C 0 1 N N N -22.715 -6.833 -19.938 2.998  0.506  0.912  C03  WXF 8  
WXF C05  C9  C 0 1 N N N -21.476 -5.857 -22.016 0.562  0.205  0.934  C05  WXF 9  
WXF C06  C10 C 0 1 Y N N -20.075 -6.174 -21.538 -0.642 -0.576 0.587  C06  WXF 10 
WXF C07  C11 C 0 1 Y N N -19.409 -5.209 -20.718 -1.829 0.062  0.172  C07  WXF 11 
WXF C09  C12 C 0 1 Y N N -18.795 -3.496 -19.511 -3.426 1.413  -0.411 C09  WXF 12 
WXF N04  N1  N 0 1 N N N -22.672 -6.170 -21.223 1.771  -0.183 0.482  N04  WXF 13 
WXF N08  N2  N 0 1 Y N N -19.801 -3.988 -20.232 -2.181 1.349  -0.007 N08  WXF 14 
WXF N11  N3  N 0 1 Y N N -17.788 -4.368 -19.530 -3.945 0.156  -0.514 N11  WXF 15 
WXF N13  N4  N 0 1 Y N N -17.506 -6.585 -20.609 -2.885 -2.045 -0.061 N13  WXF 16 
WXF O10  O1  O 0 1 N N N -18.819 -2.216 -18.826 -4.095 2.555  -0.685 O10  WXF 17 
WXF O16  O2  O 0 1 N N N -21.606 -5.302 -23.066 0.463  1.199  1.628  O16  WXF 18 
WXF O19  O3  O 0 1 N N N -24.961 -7.697 -20.474 3.987  -0.296 -1.141 O19  WXF 19 
WXF H181 H1  H 0 0 N N N -25.851 -6.812 -22.111 2.992  -1.710 -2.274 H181 WXF 20 
WXF H182 H2  H 0 0 N N N -24.391 -7.801 -22.454 2.230  -0.102 -2.214 H182 WXF 21 
WXF H171 H3  H 0 0 N N N -23.922 -5.405 -22.699 0.917  -1.605 -0.816 H171 WXF 22 
WXF H172 H4  H 0 0 N N N -24.454 -5.119 -21.008 2.379  -2.151 0.045  H172 WXF 23 
WXF H151 H5  H 0 0 N N N -19.879 -8.066 -22.493 0.244  -2.501 0.976  H151 WXF 24 
WXF H141 H6  H 0 0 N N N -17.577 -8.393 -21.622 -1.786 -3.746 0.381  H141 WXF 25 
WXF H013 H7  H 0 0 N N N -22.910 -8.502 -17.908 5.709  0.654  0.656  H013 WXF 26 
WXF H011 H8  H 0 0 N N N -24.339 -7.415 -17.864 5.754  1.673  -0.803 H011 WXF 27 
WXF H012 H9  H 0 0 N N N -24.548 -9.158 -18.244 5.041  2.303  0.701  H012 WXF 28 
WXF H021 H10 H 0 0 N N N -23.250 -8.862 -20.344 3.276  1.632  -0.907 H021 WXF 29 
WXF H031 H11 H 0 0 N N N -21.712 -7.227 -19.719 3.585  -0.154 1.552  H031 WXF 30 
WXF H032 H12 H 0 0 N N N -22.992 -6.091 -19.175 2.738  1.412  1.460  H032 WXF 31 
WXF H111 H14 H 0 0 N N N -16.909 -4.249 -19.068 -4.845 -0.073 -0.793 H111 WXF 32 
WXF H101 H15 H 0 0 N N N -19.657 -1.793 -18.974 -4.020 2.845  -1.604 H101 WXF 33 
# 
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 
WXF O16 C05  DOUB N N 1  
WXF C05 C06  SING N N 2  
WXF C05 N04  SING N N 3  
WXF C15 C06  DOUB Y N 4  
WXF C15 C14  SING Y N 5  
WXF C18 C17  SING N N 6  
WXF C18 O19  SING N N 7  
WXF C17 N04  SING N N 8  
WXF C06 C07  SING Y N 9  
WXF C14 N13  DOUB Y N 10 
WXF N04 C03  SING N N 11 
WXF C07 C12  DOUB Y N 12 
WXF C07 N08  SING Y N 13 
WXF N13 C12  SING Y N 14 
WXF O19 C02  SING N N 15 
WXF C12 N11  SING Y N 16 
WXF N08 C09  DOUB Y N 17 
WXF C03 C02  SING N N 18 
WXF C02 C01  SING N N 19 
WXF N11 C09  SING Y N 20 
WXF C09 O10  SING N N 21 
WXF C18 H181 SING N N 22 
WXF C18 H182 SING N N 23 
WXF C17 H171 SING N N 24 
WXF C17 H172 SING N N 25 
WXF C15 H151 SING N N 26 
WXF C14 H141 SING N N 27 
WXF C01 H013 SING N N 28 
WXF C01 H011 SING N N 29 
WXF C01 H012 SING N N 30 
WXF C02 H021 SING N N 31 
WXF C03 H031 SING N N 32 
WXF C03 H032 SING N N 33 
WXF N11 H111 SING N N 34 
WXF O10 H101 SING N N 35 
# 
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 
WXF SMILES           ACDLabs              12.01 "CC1CN(CCO1)C(=O)c1ccnc2[NH]c(O)nc21"                                                                                      
WXF InChI            InChI                1.06  "InChI=1S/C12H14N4O3/c1-7-6-16(4-5-19-7)11(17)8-2-3-13-10-9(8)14-12(18)15-10/h2-3,7H,4-6H2,1H3,(H2,13,14,15,18)/t7-/m1/s1" 
WXF InChIKey         InChI                1.06  HZXBKRVXTGQUNC-SSDOTTSWSA-N                                                                                                
WXF SMILES_CANONICAL CACTVS               3.385 "C[C@@H]1CN(CCO1)C(=O)c2ccnc3[nH]c(O)nc23"                                                                                 
WXF SMILES           CACTVS               3.385 "C[CH]1CN(CCO1)C(=O)c2ccnc3[nH]c(O)nc23"                                                                                   
WXF SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "C[C@@H]1CN(CCO1)C(=O)c2ccnc3c2nc([nH]3)O"                                                                                 
WXF SMILES           "OpenEye OEToolkits" 2.0.7 "CC1CN(CCO1)C(=O)c2ccnc3c2nc([nH]3)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 
WXF "SYSTEMATIC NAME" ACDLabs              12.01 "(2-hydroxy-3H-imidazo[4,5-b]pyridin-7-yl)[(2R)-2-methylmorpholin-4-yl]methanone"         
WXF "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "[(2~{R})-2-methylmorpholin-4-yl]-(2-oxidanyl-3~{H}-imidazo[4,5-b]pyridin-7-yl)methanone" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
WXF "Create component" 2022-10-21 RCSB 
WXF "Initial release"  2022-11-09 RCSB 
# 
