data_A1LWA
# 
_chem_comp.id                                    A1LWA 
_chem_comp.name                                  "(3~{R},4~{S},5~{R})-4-[2,4-bis(chloranyl)-3-phenylmethoxy-phenyl]carbonyl-1-ethyl-5-methyl-3-oxidanyl-pyrrolidin-2-one" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C21 H21 Cl2 N O4" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-01-12 
_chem_comp.pdbx_modified_date                    2024-12-27 
_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                        422.302 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1LWA 
_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        8XLX 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBJ 
_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 
A1LWA C10 C1  C  0 1 N N S N N N 2.679  -3.820 81.848 -3.225 0.512  0.790  C10 A1LWA 1  
A1LWA C13 C2  C  0 1 N N N N N N 4.464  -5.365 81.839 -4.987 -1.102 0.448  C13 A1LWA 2  
A1LWA C15 C3  C  0 1 N N R N N N 2.513  -4.716 83.044 -4.009 0.772  -0.515 C15 A1LWA 3  
A1LWA C20 C4  C  0 1 N N N N N N 3.382  -6.234 85.485 -6.899 -0.103 -2.029 C20 A1LWA 4  
A1LWA C22 C5  C  0 1 N N N N N N -3.905 -1.770 82.418 3.668  -0.134 0.786  C22 A1LWA 5  
A1LWA C24 C6  C  0 1 Y N N N N N -5.457 -2.711 80.496 6.062  0.009  0.069  C24 A1LWA 6  
A1LWA C26 C7  C  0 1 Y N N N N N -7.700 -3.957 81.110 7.293  -1.943 -0.567 C26 A1LWA 7  
A1LWA C28 C8  C  0 1 Y N N N N N -6.158 -3.026 83.038 5.009  -2.140 0.123  C28 A1LWA 8  
A1LWA C01 C9  C  0 1 Y N N N N N 0.674  -2.224 82.371 -0.692 0.661  0.329  C01 A1LWA 9  
A1LWA C02 C10 C  0 1 Y N N N N N 1.104  -1.190 83.402 -0.763 2.056  0.431  C02 A1LWA 10 
A1LWA C03 C11 C  0 1 Y N N N N N 0.066  -0.641 84.374 0.376  2.815  0.274  C03 A1LWA 11 
A1LWA C04 C12 C  0 1 Y N N N N N -1.370 -1.161 84.273 1.592  2.204  0.015  C04 A1LWA 12 
A1LWA C05 C13 C  0 1 Y N N N N N -1.782 -2.189 83.244 1.674  0.822  -0.088 C05 A1LWA 13 
A1LWA C06 C14 C  0 1 Y N N N N N -0.756 -2.716 82.288 0.537  0.046  0.068  C06 A1LWA 14 
A1LWA C09 C15 C  0 1 N N N N N N 1.696  -2.757 81.392 -1.904 -0.154 0.502  C09 A1LWA 15 
A1LWA C12 C16 C  0 1 N N R N N N 3.600  -4.537 80.938 -4.176 -0.446 1.544  C12 A1LWA 16 
A1LWA C18 C17 C  0 1 N N N N N N 4.332  -6.187 84.288 -5.522 -0.766 -1.956 C18 A1LWA 17 
A1LWA C19 C18 C  0 1 N N N N N N 1.353  -5.632 82.770 -3.044 0.904  -1.695 C19 A1LWA 18 
A1LWA C23 C19 C  0 1 Y N N N N N -5.176 -2.501 81.987 4.949  -0.772 0.313  C23 A1LWA 19 
A1LWA C25 C20 C  0 1 Y N N N N N -6.721 -3.444 80.067 7.235  -0.576 -0.371 C25 A1LWA 20 
A1LWA C27 C21 C  0 1 Y N N N N N -7.428 -3.753 82.593 6.180  -2.725 -0.322 C27 A1LWA 21 
A1LWA N14 N1  N  0 1 N N N N N N 3.787  -5.466 83.141 -4.871 -0.403 -0.694 N14 A1LWA 22 
A1LWA O11 O1  O  0 1 N N N N N N 1.717  -2.332 80.282 -1.840 -1.361 0.414  O11 A1LWA 23 
A1LWA O16 O2  O  0 1 N N N N N N 4.024  -4.039 79.716 -5.028 0.286  2.427  O16 A1LWA 24 
A1LWA O17 O3  O  0 1 N N N N N N 5.509  -5.837 81.536 -5.646 -2.112 0.580  O17 A1LWA 25 
A1LWA O21 O4  O  0 1 N N N N N N -3.103 -2.644 83.160 2.871  0.229  -0.343 O21 A1LWA 26 
A1LWA CL1 CL1 CL 0 0 N N N N N N -1.263 -3.926 81.083 0.637  -1.682 -0.060 CL1 A1LWA 27 
A1LWA CL2 CL2 CL 0 0 N N N N N N -2.614 -0.561 85.363 3.020  3.171  -0.182 CL2 A1LWA 28 
A1LWA H1  H1  H  0 1 N N N N N N 3.421  -3.138 82.289 -3.080 1.437  1.349  H1  A1LWA 29 
A1LWA H2  H2  H  0 1 N N N N N N 2.334  -4.123 83.953 -4.614 1.673  -0.419 H2  A1LWA 30 
A1LWA H3  H3  H  0 1 N N N N N N 3.855  -6.790 86.308 -6.784 0.980  -1.978 H3  A1LWA 31 
A1LWA H4  H4  H  0 1 N N N N N N 3.158  -5.209 85.816 -7.383 -0.373 -2.967 H4  A1LWA 32 
A1LWA H5  H5  H  0 1 N N N N N N 2.448  -6.737 85.193 -7.510 -0.443 -1.194 H5  A1LWA 33 
A1LWA H6  H6  H  0 1 N N N N N N -3.355 -1.432 81.528 3.118  -0.840 1.408  H6  A1LWA 34 
A1LWA H7  H7  H  0 1 N N N N N N -4.172 -0.900 83.036 3.901  0.758  1.368  H7  A1LWA 35 
A1LWA H8  H8  H  0 1 N N N N N N -4.764 -2.342 79.755 6.015  1.078  0.218  H8  A1LWA 36 
A1LWA H9  H9  H  0 1 N N N N N N -8.597 -4.471 80.796 8.208  -2.400 -0.915 H9  A1LWA 37 
A1LWA H10 H10 H  0 1 N N N N N N -5.955 -2.884 84.089 4.139  -2.751 0.314  H10 A1LWA 38 
A1LWA H11 H11 H  0 1 N N N N N N 2.128  -0.851 83.444 -1.709 2.536  0.632  H11 A1LWA 39 
A1LWA H12 H12 H  0 1 N N N N N N 0.337  0.096  85.115 0.320  3.891  0.352  H12 A1LWA 40 
A1LWA H13 H13 H  0 1 N N N N N N 2.917  -5.325 80.588 -3.606 -1.194 2.095  H13 A1LWA 41 
A1LWA H14 H14 H  0 1 N N N N N N 4.553  -7.219 83.978 -5.636 -1.849 -2.007 H14 A1LWA 42 
A1LWA H15 H15 H  0 1 N N N N N N 5.263  -5.691 84.601 -4.910 -0.426 -2.791 H15 A1LWA 43 
A1LWA H16 H16 H  0 1 N N N N N N 1.204  -6.303 83.629 -2.539 -0.047 -1.861 H16 A1LWA 44 
A1LWA H17 H17 H  0 1 N N N N N N 0.444  -5.034 82.610 -3.600 1.181  -2.591 H17 A1LWA 45 
A1LWA H18 H18 H  0 1 N N N N N N 1.562  -6.229 81.870 -2.304 1.674  -1.475 H18 A1LWA 46 
A1LWA H19 H19 H  0 1 N N N N N N -6.922 -3.600 79.017 8.105  0.035  -0.562 H19 A1LWA 47 
A1LWA H20 H20 H  0 1 N N N N N N -8.129 -4.120 83.328 6.225  -3.793 -0.480 H20 A1LWA 48 
A1LWA H21 H21 H  0 1 N N N N N N 3.456  -3.325 79.450 -5.684 -0.259 2.882  H21 A1LWA 49 
# 
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 
A1LWA O16 C12 SING N N 1  
A1LWA C25 C24 DOUB Y N 2  
A1LWA C25 C26 SING Y N 3  
A1LWA O11 C09 DOUB N N 4  
A1LWA C24 C23 SING Y N 5  
A1LWA C12 C13 SING N N 6  
A1LWA C12 C10 SING N N 7  
A1LWA CL1 C06 SING N N 8  
A1LWA C26 C27 DOUB Y N 9  
A1LWA C09 C10 SING N N 10 
A1LWA C09 C01 SING N N 11 
A1LWA O17 C13 DOUB N N 12 
A1LWA C13 N14 SING N N 13 
A1LWA C10 C15 SING N N 14 
A1LWA C23 C22 SING N N 15 
A1LWA C23 C28 DOUB Y N 16 
A1LWA C06 C01 DOUB Y N 17 
A1LWA C06 C05 SING Y N 18 
A1LWA C01 C02 SING Y N 19 
A1LWA C22 O21 SING N N 20 
A1LWA C27 C28 SING Y N 21 
A1LWA C19 C15 SING N N 22 
A1LWA C15 N14 SING N N 23 
A1LWA N14 C18 SING N N 24 
A1LWA O21 C05 SING N N 25 
A1LWA C05 C04 DOUB Y N 26 
A1LWA C02 C03 DOUB Y N 27 
A1LWA C04 C03 SING Y N 28 
A1LWA C04 CL2 SING N N 29 
A1LWA C18 C20 SING N N 30 
A1LWA C10 H1  SING N N 31 
A1LWA C15 H2  SING N N 32 
A1LWA C20 H3  SING N N 33 
A1LWA C20 H4  SING N N 34 
A1LWA C20 H5  SING N N 35 
A1LWA C22 H6  SING N N 36 
A1LWA C22 H7  SING N N 37 
A1LWA C24 H8  SING N N 38 
A1LWA C26 H9  SING N N 39 
A1LWA C28 H10 SING N N 40 
A1LWA C02 H11 SING N N 41 
A1LWA C03 H12 SING N N 42 
A1LWA C12 H13 SING N N 43 
A1LWA C18 H14 SING N N 44 
A1LWA C18 H15 SING N N 45 
A1LWA C19 H16 SING N N 46 
A1LWA C19 H17 SING N N 47 
A1LWA C19 H18 SING N N 48 
A1LWA C25 H19 SING N N 49 
A1LWA C27 H20 SING N N 50 
A1LWA O16 H21 SING N N 51 
# 
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 
A1LWA InChI            InChI                1.06  "InChI=1S/C21H21Cl2NO4/c1-3-24-12(2)16(19(26)21(24)27)18(25)14-9-10-15(22)20(17(14)23)28-11-13-7-5-4-6-8-13/h4-10,12,16,19,26H,3,11H2,1-2H3/t12-,16-,19-/m1/s1" 
A1LWA InChIKey         InChI                1.06  OFNHTQNNTWKNME-SMNXXWJPSA-N                                                                                                                                     
A1LWA SMILES_CANONICAL CACTVS               3.385 "CCN1[C@H](C)[C@@H]([C@@H](O)C1=O)C(=O)c2ccc(Cl)c(OCc3ccccc3)c2Cl"                                                                                              
A1LWA SMILES           CACTVS               3.385 "CCN1[CH](C)[CH]([CH](O)C1=O)C(=O)c2ccc(Cl)c(OCc3ccccc3)c2Cl"                                                                                                   
A1LWA SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CCN1[C@@H]([C@@H]([C@H](C1=O)O)C(=O)c2ccc(c(c2Cl)OCc3ccccc3)Cl)C"                                                                                              
A1LWA SMILES           "OpenEye OEToolkits" 2.0.7 "CCN1C(C(C(C1=O)O)C(=O)c2ccc(c(c2Cl)OCc3ccccc3)Cl)C"                                                                                                            
# 
_pdbx_chem_comp_identifier.comp_id           A1LWA 
_pdbx_chem_comp_identifier.type              "SYSTEMATIC NAME" 
_pdbx_chem_comp_identifier.program           "OpenEye OEToolkits" 
_pdbx_chem_comp_identifier.program_version   2.0.7 
_pdbx_chem_comp_identifier.identifier        "(3~{R},4~{S},5~{R})-4-[2,4-bis(chloranyl)-3-phenylmethoxy-phenyl]carbonyl-1-ethyl-5-methyl-3-oxidanyl-pyrrolidin-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 
A1LWA "Create component" 2024-01-12 PDBJ 
A1LWA "Initial release"  2025-01-01 RCSB 
# 
