data_A1AH1
# 
_chem_comp.id                                    A1AH1 
_chem_comp.name                                  "4-[(3R)-3-ethyl-3-phenylpyrrolidin-1-yl]-1,6-dimethylpyridin-2(1H)-one" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C19 H24 N2 O" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-03-12 
_chem_comp.pdbx_modified_date                    2024-12-13 
_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                        296.407 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1AH1 
_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        9AX3 
_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 
A1AH1 C1  C1  C 0 1 N N N N N N -24.958 3.190 23.869 -2.124 1.034  -0.445 C1  A1AH1 1  
A1AH1 C2  C2  C 0 1 N N N N N N -24.750 4.377 23.185 -1.750 -0.237 -0.040 C2  A1AH1 2  
A1AH1 C3  C3  C 0 1 N N N N N N -23.962 6.760 23.112 0.096  -1.950 0.309  C3  A1AH1 3  
A1AH1 C4  C4  C 0 1 N N N N N N -23.285 7.593 24.193 1.584  -1.699 0.656  C4  A1AH1 4  
A1AH1 C5  C5  C 0 1 N N R N N N -22.393 6.582 24.956 1.980  -0.646 -0.411 C5  A1AH1 5  
A1AH1 C6  C6  C 0 1 N N N N N N -22.095 7.064 26.400 2.335  -1.324 -1.736 C6  A1AH1 6  
A1AH1 C7  C7  C 0 1 N N N N N N -23.308 7.374 27.258 3.579  -2.194 -1.546 C7  A1AH1 7  
A1AH1 C9  C8  C 0 1 Y N N N N N -20.257 5.241 24.632 3.746  -0.095 1.276  C9  A1AH1 8  
A1AH1 C10 C9  C 0 1 Y N N N N N -19.053 5.000 23.991 4.795  0.684  1.724  C10 A1AH1 9  
A1AH1 C11 C10 C 0 1 Y N N N N N -18.628 5.830 22.970 5.220  1.767  0.978  C11 A1AH1 10 
A1AH1 C12 C11 C 0 1 Y N N N N N -19.412 6.900 22.594 4.596  2.070  -0.218 C12 A1AH1 11 
A1AH1 C13 C12 C 0 1 Y N N N N N -20.619 7.141 23.232 3.546  1.291  -0.666 C13 A1AH1 12 
A1AH1 C14 C13 C 0 1 N N N N N N -23.298 5.339 24.968 0.697  0.199  -0.557 C14 A1AH1 13 
A1AH1 C15 C14 C 0 1 N N N N N N -25.266 4.474 21.879 -2.744 -1.124 0.427  C15 A1AH1 14 
A1AH1 C17 C15 C 0 1 N N N N N N -26.478 3.527 19.914 -5.089 -1.675 0.971  C17 A1AH1 15 
A1AH1 C18 C16 C 0 1 N N N N N N -26.910 1.182 21.369 -5.796 0.929  0.141  C18 A1AH1 16 
A1AH1 N   N1  N 0 1 N N N N N N -24.054 5.423 23.716 -0.425 -0.630 -0.092 N   A1AH1 17 
A1AH1 C   C17 C 0 1 N N N N N N -25.671 2.075 23.298 -3.471 1.402  -0.375 C   A1AH1 18 
A1AH1 O   O1  O 0 1 N N N N N N -25.865 1.001 23.856 -3.817 2.519  -0.729 O   A1AH1 19 
A1AH1 C16 C18 C 0 1 N N N N N N -25.945 3.445 21.303 -4.032 -0.724 0.471  C16 A1AH1 20 
A1AH1 C8  C19 C 0 1 Y N N N N N -21.058 6.315 24.259 3.125  0.205  0.078  C8  A1AH1 21 
A1AH1 N1  N2  N 0 1 N N N N N N -26.149 2.270 21.999 -4.388 0.529  0.080  N1  A1AH1 22 
A1AH1 H   H1  H 0 1 N N N N N N -24.569 3.096 24.872 -1.384 1.733  -0.806 H   A1AH1 23 
A1AH1 H2  H2  H 0 1 N N N N N N -23.354 6.736 22.195 0.012  -2.657 -0.516 H2  A1AH1 24 
A1AH1 H1  H3  H 0 1 N N N N N N -24.962 7.156 22.879 -0.440 -2.322 1.182  H1  A1AH1 25 
A1AH1 H4  H4  H 0 1 N N N N N N -22.674 8.390 23.745 1.688  -1.294 1.663  H4  A1AH1 26 
A1AH1 H3  H5  H 0 1 N N N N N N -24.032 8.038 24.866 2.171  -2.611 0.542  H3  A1AH1 27 
A1AH1 H5  H6  H 0 1 N N N N N N -21.517 6.277 26.906 1.502  -1.947 -2.060 H5  A1AH1 28 
A1AH1 H6  H7  H 0 1 N N N N N N -21.488 7.979 26.332 2.536  -0.564 -2.491 H6  A1AH1 29 
A1AH1 H7  H8  H 0 1 N N N N N N -22.978 7.704 28.254 3.885  -2.605 -2.508 H7  A1AH1 30 
A1AH1 H9  H9  H 0 1 N N N N N N -23.898 8.172 26.784 4.388  -1.588 -1.136 H9  A1AH1 31 
A1AH1 H8  H10 H 0 1 N N N N N N -23.927 6.470 27.358 3.352  -3.009 -0.859 H8  A1AH1 32 
A1AH1 H10 H11 H 0 1 N N N N N N -20.577 4.588 25.430 3.414  -0.941 1.859  H10 A1AH1 33 
A1AH1 H11 H12 H 0 1 N N N N N N -18.443 4.160 24.290 5.283  0.448  2.658  H11 A1AH1 34 
A1AH1 H12 H13 H 0 1 N N N N N N -17.689 5.642 22.471 6.040  2.377  1.328  H12 A1AH1 35 
A1AH1 H13 H14 H 0 1 N N N N N N -19.084 7.553 21.799 4.928  2.917  -0.801 H13 A1AH1 36 
A1AH1 H14 H15 H 0 1 N N N N N N -21.225 7.981 22.927 3.058  1.528  -1.600 H14 A1AH1 37 
A1AH1 H15 H16 H 0 1 N N N N N N -22.695 4.419 24.997 0.772  1.097  0.056  H15 A1AH1 38 
A1AH1 H16 H17 H 0 1 N N N N N N -23.976 5.360 25.834 0.548  0.471  -1.602 H16 A1AH1 39 
A1AH1 H17 H18 H 0 1 N N N N N N -25.120 5.387 21.321 -2.474 -2.119 0.748  H17 A1AH1 40 
A1AH1 H19 H19 H 0 1 N N N N N N -26.987 2.586 19.660 -4.624 -2.622 1.246  H19 A1AH1 41 
A1AH1 H18 H20 H 0 1 N N N N N N -27.192 4.361 19.844 -5.581 -1.245 1.843  H18 A1AH1 42 
A1AH1 H20 H21 H 0 1 N N N N N N -25.648 3.695 19.212 -5.824 -1.846 0.185  H20 A1AH1 43 
A1AH1 H22 H22 H 0 1 N N N N N N -26.974 0.330 22.061 -6.007 1.367  1.117  H22 A1AH1 44 
A1AH1 H23 H23 H 0 1 N N N N N N -27.924 1.535 21.128 -5.999 1.663  -0.639 H23 A1AH1 45 
A1AH1 H21 H24 H 0 1 N N N N N N -26.402 0.867 20.445 -6.429 0.055  -0.009 H21 A1AH1 46 
# 
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 
A1AH1 C   O   DOUB N N 1  
A1AH1 C   C1  SING N N 2  
A1AH1 C1  C2  DOUB N N 3  
A1AH1 N   C2  SING N N 4  
A1AH1 N   C3  SING N N 5  
A1AH1 C3  C4  SING N N 6  
A1AH1 C4  C5  SING N N 7  
A1AH1 C6  C5  SING N N 8  
A1AH1 C7  C6  SING N N 9  
A1AH1 C8  C5  SING N N 10 
A1AH1 C8  C9  DOUB Y N 11 
A1AH1 C9  C10 SING Y N 12 
A1AH1 C10 C11 DOUB Y N 13 
A1AH1 C11 C12 SING Y N 14 
A1AH1 C12 C13 DOUB Y N 15 
A1AH1 C13 C8  SING Y N 16 
A1AH1 C5  C14 SING N N 17 
A1AH1 C14 N   SING N N 18 
A1AH1 C2  C15 SING N N 19 
A1AH1 C15 C16 DOUB N N 20 
A1AH1 C17 C16 SING N N 21 
A1AH1 C16 N1  SING N N 22 
A1AH1 N1  C   SING N N 23 
A1AH1 C18 N1  SING N N 24 
A1AH1 C1  H   SING N N 25 
A1AH1 C3  H2  SING N N 26 
A1AH1 C3  H1  SING N N 27 
A1AH1 C4  H4  SING N N 28 
A1AH1 C4  H3  SING N N 29 
A1AH1 C6  H5  SING N N 30 
A1AH1 C6  H6  SING N N 31 
A1AH1 C7  H7  SING N N 32 
A1AH1 C7  H9  SING N N 33 
A1AH1 C7  H8  SING N N 34 
A1AH1 C9  H10 SING N N 35 
A1AH1 C10 H11 SING N N 36 
A1AH1 C11 H12 SING N N 37 
A1AH1 C12 H13 SING N N 38 
A1AH1 C13 H14 SING N N 39 
A1AH1 C14 H15 SING N N 40 
A1AH1 C14 H16 SING N N 41 
A1AH1 C15 H17 SING N N 42 
A1AH1 C17 H19 SING N N 43 
A1AH1 C17 H18 SING N N 44 
A1AH1 C17 H20 SING N N 45 
A1AH1 C18 H22 SING N N 46 
A1AH1 C18 H23 SING N N 47 
A1AH1 C18 H21 SING N N 48 
# 
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 
A1AH1 SMILES           ACDLabs              12.01 "CC1=CC(=CC(=O)N1C)N1CCC(C1)(CC)c1ccccc1"                                                                                         
A1AH1 InChI            InChI                1.06  "InChI=1S/C19H24N2O/c1-4-19(16-8-6-5-7-9-16)10-11-21(14-19)17-12-15(2)20(3)18(22)13-17/h5-9,12-13H,4,10-11,14H2,1-3H3/t19-/m0/s1" 
A1AH1 InChIKey         InChI                1.06  LQTQHGNRVSBBOH-IBGZPJMESA-N                                                                                                       
A1AH1 SMILES_CANONICAL CACTVS               3.385 "CC[C@@]1(CCN(C1)C2=CC(=O)N(C)C(=C2)C)c3ccccc3"                                                                                   
A1AH1 SMILES           CACTVS               3.385 "CC[C]1(CCN(C1)C2=CC(=O)N(C)C(=C2)C)c3ccccc3"                                                                                     
A1AH1 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CC[C@@]1(CCN(C1)C2=CC(=O)N(C(=C2)C)C)c3ccccc3"                                                                                   
A1AH1 SMILES           "OpenEye OEToolkits" 2.0.7 "CCC1(CCN(C1)C2=CC(=O)N(C(=C2)C)C)c3ccccc3"                                                                                       
# 
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 
A1AH1 "SYSTEMATIC NAME" ACDLabs              12.01 "4-[(3R)-3-ethyl-3-phenylpyrrolidin-1-yl]-1,6-dimethylpyridin-2(1H)-one"  
A1AH1 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "4-[(3~{R})-3-ethyl-3-phenyl-pyrrolidin-1-yl]-1,6-dimethyl-pyridin-2-one" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1AH1 "Create component" 2024-03-12 RCSB 
A1AH1 "Initial release"  2024-12-18 RCSB 
# 
