data_A1A1W
# 
_chem_comp.id                                    A1A1W 
_chem_comp.name                                  "N-{[(2R)-4-(bicyclo[1.1.1]pentan-1-yl)-5-oxomorpholin-2-yl]methyl}-1-[4-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C21 H23 F3 N2 O3" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-08-13 
_chem_comp.pdbx_modified_date                    2024-09-06 
_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                        408.414 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1A1W 
_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        9D3E 
_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_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 
A1A1W C1  C1  C 0 1 Y N N N N N 171.483 162.707 158.703 3.941  -1.054 1.177  C1  A1A1W 1  
A1A1W C10 C2  C 0 1 N N N N N N 173.927 162.778 156.117 0.860  -2.521 -0.419 C10 A1A1W 2  
A1A1W C13 C3  C 0 1 N N N N N N 173.021 163.646 154.019 -1.409 -1.649 -0.574 C13 A1A1W 3  
A1A1W C14 C4  C 0 1 N N R N N N 172.569 162.676 152.959 -2.266 -0.576 0.101  C14 A1A1W 4  
A1A1W C15 C5  C 0 1 N N N N N N 173.465 161.457 152.877 -3.697 -0.647 -0.436 C15 A1A1W 5  
A1A1W C17 C6  C 0 1 N N N N N N 172.418 161.062 150.702 -3.856 1.643  0.435  C17 A1A1W 6  
A1A1W C19 C7  C 0 1 N N N N N N 171.916 162.483 150.697 -2.360 1.765  0.555  C19 A1A1W 7  
A1A1W C2  C8  C 0 1 Y N N N N N 170.166 162.457 159.043 4.736  0.072  1.074  C2  A1A1W 8  
A1A1W C21 C9  C 0 1 N N N N N N 172.978 159.126 152.121 -5.914 0.479  -0.046 C21 A1A1W 9  
A1A1W C22 C10 C 0 1 N N N N N N 173.894 158.070 151.441 -6.883 -0.484 0.685  C22 A1A1W 10 
A1A1W C23 C11 C 0 1 N N N N N N 173.050 157.289 152.478 -7.875 0.423  -0.084 C23 A1A1W 11 
A1A1W C24 C12 C 0 1 N N N N N N 171.822 158.096 151.989 -6.866 0.234  -1.243 C24 A1A1W 12 
A1A1W C25 C13 C 0 1 N N N N N N 173.327 158.442 153.473 -6.934 1.568  0.351  C25 A1A1W 13 
A1A1W C26 C14 C 0 1 N N N N N N 168.062 161.101 158.878 5.517  2.106  -0.158 C26 A1A1W 14 
A1A1W C3  C15 C 0 1 Y N N N N N 169.480 161.384 158.490 4.651  0.878  -0.046 C3  A1A1W 15 
A1A1W C4  C16 C 0 1 Y N N N N N 170.149 160.570 157.585 3.772  0.558  -1.063 C4  A1A1W 16 
A1A1W C5  C17 C 0 1 Y N N N N N 171.466 160.821 157.245 2.977  -0.569 -0.960 C5  A1A1W 17 
A1A1W C6  C18 C 0 1 Y N N N N N 172.155 161.894 157.799 3.065  -1.378 0.157  C6  A1A1W 18 
A1A1W C7  C19 C 0 1 N N N N N N 173.629 162.144 157.476 2.198  -2.605 0.269  C7  A1A1W 19 
A1A1W C8  C20 C 0 1 N N N N N N 174.590 162.503 158.600 2.899  -3.965 0.289  C8  A1A1W 20 
A1A1W C9  C21 C 0 1 N N N N N N 174.655 161.129 157.958 2.274  -3.407 1.570  C9  A1A1W 21 
A1A1W F27 F1  F 0 1 N N N N N N 167.964 160.498 160.059 4.856  3.076  -0.919 F27 A1A1W 22 
A1A1W F28 F2  F 0 1 N N N N N N 167.440 160.311 158.010 5.776  2.612  1.120  F28 A1A1W 23 
A1A1W F29 F3  F 0 1 N N N N N N 167.325 162.204 158.967 6.725  1.770  -0.779 F29 A1A1W 24 
A1A1W N12 N1  N 0 1 N N N N N N 172.877 163.064 155.347 -0.071 -1.652 0.021  N12 A1A1W 25 
A1A1W N16 N2  N 0 1 N N N N N N 172.934 160.558 151.848 -4.451 0.526  -0.002 N16 A1A1W 26 
A1A1W O11 O1  O 0 1 N N N N N N 175.078 163.005 155.771 0.622  -3.236 -1.370 O11 A1A1W 27 
A1A1W O18 O2  O 0 1 N N N N N N 172.361 160.402 149.677 -4.547 2.590  0.746  O18 A1A1W 28 
A1A1W O20 O3  O 0 1 N N N N N N 172.508 163.326 151.687 -1.728 0.720  -0.188 O20 A1A1W 29 
A1A1W H1  H1  H 0 1 N N N N N N 171.997 163.547 159.147 4.007  -1.684 2.052  H1  A1A1W 30 
A1A1W H2  H2  H 0 1 N N N N N N 174.078 163.900 153.849 -1.872 -2.626 -0.432 H2  A1A1W 31 
A1A1W H3  H3  H 0 1 N N N N N N 172.410 164.559 153.957 -1.332 -1.435 -1.640 H3  A1A1W 32 
A1A1W H4  H4  H 0 1 N N N N N N 171.560 162.331 153.228 -2.271 -0.738 1.179  H4  A1A1W 33 
A1A1W H5  H5  H 0 1 N N N N N N 173.480 160.941 153.849 -3.673 -0.680 -1.525 H5  A1A1W 34 
A1A1W H6  H6  H 0 1 N N N N N N 174.487 161.765 152.610 -4.181 -1.548 -0.057 H6  A1A1W 35 
A1A1W H7  H7  H 0 1 N N N N N N 172.124 162.917 149.708 -2.042 2.730  0.162  H7  A1A1W 36 
A1A1W H8  H8  H 0 1 N N N N N N 170.830 162.464 150.868 -2.074 1.691  1.605  H8  A1A1W 37 
A1A1W H9  H9  H 0 1 N N N N N N 169.665 163.104 159.747 5.423  0.322  1.869  H9  A1A1W 38 
A1A1W H10 H10 H 0 1 N N N N N N 173.715 157.855 150.377 -6.847 -1.519 0.345  H10 A1A1W 39 
A1A1W H11 H11 H 0 1 N N N N N N 174.976 158.146 151.623 -6.906 -0.377 1.770  H11 A1A1W 40 
A1A1W H12 H12 H 0 1 N N N N N N 173.092 156.210 152.687 -8.965 0.396  -0.093 H12 A1A1W 41 
A1A1W H13 H13 H 0 1 N N N N N N 170.973 158.196 152.682 -6.874 1.025  -1.994 H13 A1A1W 42 
A1A1W H14 H14 H 0 1 N N N N N N 171.447 157.883 150.977 -6.829 -0.771 -1.663 H14 A1A1W 43 
A1A1W H15 H15 H 0 1 N N N N N N 174.356 158.553 153.846 -6.962 1.806  1.414  H15 A1A1W 44 
A1A1W H16 H16 H 0 1 N N N N N N 172.619 158.574 154.305 -6.947 2.444  -0.297 H16 A1A1W 45 
A1A1W H17 H17 H 0 1 N N N N N N 169.634 159.731 157.141 3.706  1.187  -1.938 H17 A1A1W 46 
A1A1W H18 H18 H 0 1 N N N N N N 171.966 160.174 156.539 2.289  -0.819 -1.755 H18 A1A1W 47 
A1A1W H19 H19 H 0 1 N N N N N N 175.395 163.231 158.423 2.392  -4.799 -0.196 H19 A1A1W 48 
A1A1W H20 H20 H 0 1 N N N N N N 174.216 162.612 159.629 3.987  -3.972 0.221  H20 A1A1W 49 
A1A1W H21 H21 H 0 1 N N N N N N 174.329 160.243 158.522 2.951  -3.047 2.345  H21 A1A1W 50 
A1A1W H22 H22 H 0 1 N N N N N N 175.507 160.862 157.316 1.357  -3.874 1.928  H22 A1A1W 51 
A1A1W H23 H23 H 0 1 N N N N N N 171.958 162.872 155.693 0.145  -1.029 0.732  H23 A1A1W 52 
# 
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 
A1A1W O18 C17 DOUB N N 1  
A1A1W C19 C17 SING N N 2  
A1A1W C19 O20 SING N N 3  
A1A1W C17 N16 SING N N 4  
A1A1W C22 C21 SING N N 5  
A1A1W C22 C23 SING N N 6  
A1A1W O20 C14 SING N N 7  
A1A1W N16 C21 SING N N 8  
A1A1W N16 C15 SING N N 9  
A1A1W C24 C21 SING N N 10 
A1A1W C24 C23 SING N N 11 
A1A1W C21 C25 SING N N 12 
A1A1W C23 C25 SING N N 13 
A1A1W C15 C14 SING N N 14 
A1A1W C14 C13 SING N N 15 
A1A1W C13 N12 SING N N 16 
A1A1W N12 C10 SING N N 17 
A1A1W O11 C10 DOUB N N 18 
A1A1W C10 C7  SING N N 19 
A1A1W C5  C4  DOUB Y N 20 
A1A1W C5  C6  SING Y N 21 
A1A1W C7  C6  SING N N 22 
A1A1W C7  C9  SING N N 23 
A1A1W C7  C8  SING N N 24 
A1A1W C4  C3  SING Y N 25 
A1A1W C6  C1  DOUB Y N 26 
A1A1W C9  C8  SING N N 27 
A1A1W F28 C26 SING N N 28 
A1A1W C3  C26 SING N N 29 
A1A1W C3  C2  DOUB Y N 30 
A1A1W C1  C2  SING Y N 31 
A1A1W C26 F29 SING N N 32 
A1A1W C26 F27 SING N N 33 
A1A1W C1  H1  SING N N 34 
A1A1W C13 H2  SING N N 35 
A1A1W C13 H3  SING N N 36 
A1A1W C14 H4  SING N N 37 
A1A1W C15 H5  SING N N 38 
A1A1W C15 H6  SING N N 39 
A1A1W C19 H7  SING N N 40 
A1A1W C19 H8  SING N N 41 
A1A1W C2  H9  SING N N 42 
A1A1W C22 H10 SING N N 43 
A1A1W C22 H11 SING N N 44 
A1A1W C23 H12 SING N N 45 
A1A1W C24 H13 SING N N 46 
A1A1W C24 H14 SING N N 47 
A1A1W C25 H15 SING N N 48 
A1A1W C25 H16 SING N N 49 
A1A1W C4  H17 SING N N 50 
A1A1W C5  H18 SING N N 51 
A1A1W C8  H19 SING N N 52 
A1A1W C8  H20 SING N N 53 
A1A1W C9  H21 SING N N 54 
A1A1W C9  H22 SING N N 55 
A1A1W N12 H23 SING N N 56 
# 
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 
A1A1W SMILES           ACDLabs              12.01 "O=C1COC(CN1C12CC(C1)C2)CNC(=O)C1(CC1)c1ccc(cc1)C(F)(F)F"                                                                                                             
A1A1W InChI            InChI                1.06  "InChI=1S/C21H23F3N2O3/c22-21(23,24)15-3-1-14(2-4-15)20(5-6-20)18(28)25-10-16-11-26(17(27)12-29-16)19-7-13(8-19)9-19/h1-4,13,16H,5-12H2,(H,25,28)/t13-,16-,19-/m1/s1" 
A1A1W InChIKey         InChI                1.06  MGXLQVNOTOHKMK-VVFCZOMOSA-N                                                                                                                                           
A1A1W SMILES_CANONICAL CACTVS               3.385 "FC(F)(F)c1ccc(cc1)C2(CC2)C(=O)NC[C@@H]3CN(C(=O)CO3)C45CC(C4)C5"                                                                                                      
A1A1W SMILES           CACTVS               3.385 "FC(F)(F)c1ccc(cc1)C2(CC2)C(=O)NC[CH]3CN(C(=O)CO3)C45CC(C4)C5"                                                                                                        
A1A1W SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1cc(ccc1C2(CC2)C(=O)NC[C@@H]3CN(C(=O)CO3)C45CC(C4)C5)C(F)(F)F"                                                                                                      
A1A1W SMILES           "OpenEye OEToolkits" 2.0.7 "c1cc(ccc1C2(CC2)C(=O)NCC3CN(C(=O)CO3)C45CC(C4)C5)C(F)(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 
A1A1W "SYSTEMATIC NAME" ACDLabs              12.01 "N-{[(2R)-4-(bicyclo[1.1.1]pentan-1-yl)-5-oxomorpholin-2-yl]methyl}-1-[4-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide"                 
A1A1W "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "~{N}-[[(2~{R})-4-(1-bicyclo[1.1.1]pentanyl)-5-oxidanylidene-morpholin-2-yl]methyl]-1-[4-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1A1W "Create component" 2024-08-13 RCSB 
A1A1W "Initial release"  2024-09-11 RCSB 
# 
