data_A1AOW
# 
_chem_comp.id                                    A1AOW 
_chem_comp.name                                  "4-methoxy-3-[(1-methylpiperidin-4-yl)oxy]-N-{[3-(propan-2-yl)-1,2-oxazol-5-yl]methyl}benzamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C21 H29 N3 O4" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-04-19 
_chem_comp.pdbx_modified_date                    2024-11-01 
_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                        387.473 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1AOW 
_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        9BFK 
_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 
A1AOW C10 C1  C 0 1 N N N N N N 80.744 97.445  76.323 5.407  -0.859 -1.727 C10 A1AOW 1  
A1AOW C13 C2  C 0 1 N N N N N N 81.557 100.159 75.215 7.811  -0.971 1.168  C13 A1AOW 2  
A1AOW C15 C3  C 0 1 Y N N N N N 80.005 94.070  74.281 1.534  -0.234 -0.335 C15 A1AOW 3  
A1AOW C17 C4  C 0 1 Y N N N N N 79.670 92.889  73.400 0.194  0.068  -0.081 C17 A1AOW 4  
A1AOW C20 C5  C 0 1 N N N N N N 73.945 92.224  77.354 -7.738 0.407  -0.210 C20 A1AOW 5  
A1AOW C21 C6  C 0 1 N N N N N N 78.178 92.606  73.200 -0.829 -0.994 -0.148 C21 A1AOW 6  
A1AOW C22 C7  C 0 1 Y N N N N N 74.400 91.441  76.125 -6.465 -0.247 0.261  C22 A1AOW 7  
A1AOW C24 C8  C 0 1 Y N N N N N 75.372 90.956  74.193 -4.490 -1.170 0.344  C24 A1AOW 8  
A1AOW C26 C9  C 0 1 N N N N N N 72.784 91.515  78.037 -7.529 1.919  -0.309 C26 A1AOW 9  
A1AOW C28 C10 C 0 1 N N N N N N 84.395 95.208  73.774 2.594  4.364  0.427  C28 A1AOW 10 
A1AOW C08 C11 C 0 1 N N N N N N 80.727 96.651  75.133 4.094  -0.858 -0.940 C08 A1AOW 11 
A1AOW C09 C12 C 0 1 N N N N N N 81.186 97.399  73.967 4.240  -1.769 0.282  C09 A1AOW 12 
A1AOW C11 C13 C 0 1 N N N N N N 80.552 98.775  73.823 5.411  -1.281 1.138  C11 A1AOW 13 
A1AOW C12 C14 C 0 1 N N N N N N 80.083 98.812  76.169 6.545  -0.397 -0.814 C12 A1AOW 14 
A1AOW C14 C15 C 0 1 Y N N N N N 81.437 94.448  74.554 2.488  0.763  -0.271 C14 A1AOW 15 
A1AOW C16 C16 C 0 1 Y N N N N N 82.569 93.652  73.947 2.111  2.069  0.040  C16 A1AOW 16 
A1AOW C18 C17 C 0 1 Y N N N N N 82.256 92.457  73.067 0.778  2.370  0.287  C18 A1AOW 17 
A1AOW C19 C18 C 0 1 Y N N N N N 80.805 92.072  72.787 -0.176 1.377  0.236  C19 A1AOW 18 
A1AOW C23 C19 C 0 1 N N N N N N 76.180 91.079  72.899 -3.137 -1.755 0.032  C23 A1AOW 19 
A1AOW C25 C20 C 0 1 Y N N N N N 75.169 91.928  75.110 -5.369 -0.642 -0.540 C25 A1AOW 20 
A1AOW C27 C21 C 0 1 N N N N N N 75.091 92.299  78.348 -8.118 -0.147 -1.585 C27 A1AOW 21 
A1AOW N05 N1  N 0 1 N N N N N N 80.537 99.562  75.020 6.643  -1.301 0.341  N05 A1AOW 22 
A1AOW N06 N2  N 0 1 N N N N N N 77.607 91.273  73.081 -2.122 -0.701 0.097  N06 A1AOW 23 
A1AOW N07 N3  N 0 1 Y N N N N N 74.125 90.179  75.841 -6.153 -0.553 1.487  N07 A1AOW 24 
A1AOW O01 O1  O 0 1 N N N N N N 81.682 95.539  75.369 3.794  0.472  -0.512 O01 A1AOW 25 
A1AOW O02 O2  O 0 1 N N N N N N 83.908 93.961  74.188 3.049  3.048  0.102  O02 A1AOW 26 
A1AOW O03 O3  O 0 1 Y N N N N N 74.730 89.876  74.641 -5.061 -1.069 1.553  O03 A1AOW 27 
A1AOW O04 O4  O 0 1 N N N N N N 77.457 93.529  73.150 -0.506 -2.133 -0.423 O04 A1AOW 28 
A1AOW H1  H1  H 0 1 N N N N N N 80.216 96.893  77.114 5.615  -1.867 -2.087 H1  A1AOW 29 
A1AOW H2  H2  H 0 1 N N N N N N 81.792 97.599  76.620 5.323  -0.180 -2.576 H2  A1AOW 30 
A1AOW H3  H3  H 0 1 N N N N N N 81.471 100.738 76.147 7.904  -1.701 1.973  H3  A1AOW 31 
A1AOW H4  H4  H 0 1 N N N N N N 82.389 99.445  75.302 8.711  -0.993 0.553  H4  A1AOW 32 
A1AOW H5  H5  H 0 1 N N N N N N 81.748 100.843 74.375 7.686  0.025  1.594  H5  A1AOW 33 
A1AOW H6  H6  H 0 1 N N N N N N 79.207 94.650  74.721 1.825  -1.246 -0.576 H6  A1AOW 34 
A1AOW H7  H7  H 0 1 N N N N N N 73.640 93.238  77.057 -8.538 0.197  0.500  H7  A1AOW 35 
A1AOW H8  H8  H 0 1 N N N N N N 72.469 92.092  78.919 -8.450 2.392  -0.650 H8  A1AOW 36 
A1AOW H9  H9  H 0 1 N N N N N N 71.942 91.431  77.335 -7.259 2.314  0.670  H9  A1AOW 37 
A1AOW H10 H10 H 0 1 N N N N N N 73.102 90.510  78.351 -6.729 2.129  -1.019 H10 A1AOW 38 
A1AOW H11 H11 H 0 1 N N N N N N 85.460 95.292  74.037 1.875  4.694  -0.323 H11 A1AOW 39 
A1AOW H12 H12 H 0 1 N N N N N N 84.278 95.304  72.684 2.118  4.352  1.407  H12 A1AOW 40 
A1AOW H13 H13 H 0 1 N N N N N N 83.829 96.007  74.275 3.442  5.048  0.443  H13 A1AOW 41 
A1AOW H14 H14 H 0 1 N N N N N N 79.720 96.246  74.952 3.288  -1.227 -1.576 H14 A1AOW 42 
A1AOW H15 H15 H 0 1 N N N N N N 80.950 96.814  73.066 3.322  -1.739 0.870  H15 A1AOW 43 
A1AOW H16 H16 H 0 1 N N N N N N 82.276 97.527  74.046 4.429  -2.791 -0.046 H16 A1AOW 44 
A1AOW H17 H17 H 0 1 N N N N N N 81.112 99.330  73.056 5.214  -0.264 1.477  H17 A1AOW 45 
A1AOW H18 H18 H 0 1 N N N N N N 79.512 98.639  73.491 5.527  -1.936 2.002  H18 A1AOW 46 
A1AOW H19 H19 H 0 1 N N N N N N 80.296 99.402  77.073 7.483  -0.410 -1.367 H19 A1AOW 47 
A1AOW H20 H20 H 0 1 N N N N N N 78.997 98.662  76.076 6.342  0.616  -0.465 H20 A1AOW 48 
A1AOW H21 H21 H 0 1 N N N N N N 83.060 91.878  72.638 0.490  3.382  0.529  H21 A1AOW 49 
A1AOW H22 H22 H 0 1 N N N N N N 80.582 91.224  72.157 -1.212 1.614  0.428  H22 A1AOW 50 
A1AOW H23 H23 H 0 1 N N N N N N 75.789 91.937  72.333 -2.901 -2.533 0.758  H23 A1AOW 51 
A1AOW H24 H24 H 0 1 N N N N N N 76.033 90.158  72.316 -3.150 -2.186 -0.970 H24 A1AOW 52 
A1AOW H25 H25 H 0 1 N N N N N N 75.556 92.934  75.048 -5.260 -0.547 -1.611 H25 A1AOW 53 
A1AOW H26 H26 H 0 1 N N N N N N 74.770 92.862  79.237 -7.318 0.063  -2.294 H26 A1AOW 54 
A1AOW H27 H27 H 0 1 N N N N N N 75.385 91.282  78.645 -8.267 -1.224 -1.514 H27 A1AOW 55 
A1AOW H28 H28 H 0 1 N N N N N N 75.948 92.807  77.882 -9.039 0.326  -1.925 H28 A1AOW 56 
A1AOW H30 H30 H 0 1 N N N N N N 78.209 90.476  73.125 -2.380 0.207  0.317  H30 A1AOW 57 
# 
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 
A1AOW C19 C18 DOUB Y N 1  
A1AOW C19 C17 SING Y N 2  
A1AOW C23 N06 SING N N 3  
A1AOW C23 C24 SING N N 4  
A1AOW C18 C16 SING Y N 5  
A1AOW N06 C21 SING N N 6  
A1AOW O04 C21 DOUB N N 7  
A1AOW C21 C17 SING N N 8  
A1AOW C17 C15 DOUB Y N 9  
A1AOW C28 O02 SING N N 10 
A1AOW C11 C09 SING N N 11 
A1AOW C11 N05 SING N N 12 
A1AOW C16 O02 SING N N 13 
A1AOW C16 C14 DOUB Y N 14 
A1AOW C09 C08 SING N N 15 
A1AOW C24 O03 SING Y N 16 
A1AOW C24 C25 DOUB Y N 17 
A1AOW C15 C14 SING Y N 18 
A1AOW C14 O01 SING N N 19 
A1AOW O03 N07 SING Y N 20 
A1AOW N05 C13 SING N N 21 
A1AOW N05 C12 SING N N 22 
A1AOW C25 C22 SING Y N 23 
A1AOW C08 O01 SING N N 24 
A1AOW C08 C10 SING N N 25 
A1AOW N07 C22 DOUB Y N 26 
A1AOW C22 C20 SING N N 27 
A1AOW C12 C10 SING N N 28 
A1AOW C20 C26 SING N N 29 
A1AOW C20 C27 SING N N 30 
A1AOW C10 H1  SING N N 31 
A1AOW C10 H2  SING N N 32 
A1AOW C13 H3  SING N N 33 
A1AOW C13 H4  SING N N 34 
A1AOW C13 H5  SING N N 35 
A1AOW C15 H6  SING N N 36 
A1AOW C20 H7  SING N N 37 
A1AOW C26 H8  SING N N 38 
A1AOW C26 H9  SING N N 39 
A1AOW C26 H10 SING N N 40 
A1AOW C28 H11 SING N N 41 
A1AOW C28 H12 SING N N 42 
A1AOW C28 H13 SING N N 43 
A1AOW C08 H14 SING N N 44 
A1AOW C09 H15 SING N N 45 
A1AOW C09 H16 SING N N 46 
A1AOW C11 H17 SING N N 47 
A1AOW C11 H18 SING N N 48 
A1AOW C12 H19 SING N N 49 
A1AOW C12 H20 SING N N 50 
A1AOW C18 H21 SING N N 51 
A1AOW C19 H22 SING N N 52 
A1AOW C23 H23 SING N N 53 
A1AOW C23 H24 SING N N 54 
A1AOW C25 H25 SING N N 55 
A1AOW C27 H26 SING N N 56 
A1AOW C27 H27 SING N N 57 
A1AOW C27 H28 SING N N 58 
A1AOW N06 H30 SING N N 59 
# 
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 
A1AOW SMILES           ACDLabs              12.01 "CC(C)c1cc(CNC(=O)c2ccc(OC)c(OC3CCN(C)CC3)c2)on1"                                                                                                      
A1AOW InChI            InChI                1.06  "InChI=1S/C21H29N3O4/c1-14(2)18-12-17(28-23-18)13-22-21(25)15-5-6-19(26-4)20(11-15)27-16-7-9-24(3)10-8-16/h5-6,11-12,14,16H,7-10,13H2,1-4H3,(H,22,25)" 
A1AOW InChIKey         InChI                1.06  WBLVOWHFRUAMCP-UHFFFAOYSA-N                                                                                                                            
A1AOW SMILES_CANONICAL CACTVS               3.385 "COc1ccc(cc1OC2CCN(C)CC2)C(=O)NCc3onc(c3)C(C)C"                                                                                                        
A1AOW SMILES           CACTVS               3.385 "COc1ccc(cc1OC2CCN(C)CC2)C(=O)NCc3onc(c3)C(C)C"                                                                                                        
A1AOW SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CC(C)c1cc(on1)CNC(=O)c2ccc(c(c2)OC3CCN(CC3)C)OC"                                                                                                      
A1AOW SMILES           "OpenEye OEToolkits" 2.0.7 "CC(C)c1cc(on1)CNC(=O)c2ccc(c(c2)OC3CCN(CC3)C)OC"                                                                                                      
# 
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 
A1AOW "SYSTEMATIC NAME" ACDLabs              12.01 "4-methoxy-3-[(1-methylpiperidin-4-yl)oxy]-N-{[3-(propan-2-yl)-1,2-oxazol-5-yl]methyl}benzamide" 
A1AOW "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "4-methoxy-3-(1-methylpiperidin-4-yl)oxy-~{N}-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]benzamide"  
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1AOW "Create component" 2024-04-19 RCSB 
A1AOW "Initial release"  2024-11-06 RCSB 
# 
