data_A1B2O
# 
_chem_comp.id                                    A1B2O 
_chem_comp.name                                  "(3S)-N~1~-methyl-N~1~-[2-(methylsulfanyl)phenyl]pyrrolidine-1,3-dicarboxamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C14 H19 N3 O2 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2025-03-21 
_chem_comp.pdbx_modified_date                    2025-03-28 
_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                        293.385 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1B2O 
_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        7I4A 
_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 
A1B2O N1  N1  N 0 1 N N N N N N 10.746 14.779 22.348 0.592  1.609  0.166  N1  A1B2O 1  
A1B2O C4  C1  C 0 1 Y N N N N N 7.124  11.894 26.089 -0.176 -2.082 -1.977 C4  A1B2O 2  
A1B2O C5  C2  C 0 1 Y N N N N N 7.577  12.909 25.257 -0.425 -0.722 -1.984 C5  A1B2O 3  
A1B2O C6  C3  C 0 1 Y N N N N N 8.477  12.607 24.236 -1.161 -0.147 -0.960 C6  A1B2O 4  
A1B2O C7  C4  C 0 1 N N N N N N 7.918  14.423 22.661 -2.615 1.753  -1.624 C7  A1B2O 5  
A1B2O C8  C5  C 0 1 N N N N N N 10.222 14.174 23.458 -0.555 2.078  -0.364 C8  A1B2O 6  
A1B2O C10 C6  C 0 1 N N N N N N 12.325 15.872 21.004 2.942  1.564  0.632  C10 A1B2O 7  
A1B2O C13 C7  C 0 1 N N N N N N 10.273 14.649 20.964 0.984  0.194  0.245  C13 A1B2O 8  
A1B2O O1  O1  O 0 1 N N N N N N 10.563 16.465 18.600 2.769  -1.621 -0.625 O1  A1B2O 9  
A1B2O C12 C8  C 0 1 N N N N N N 11.196 15.414 18.739 3.241  -0.902 0.230  C12 A1B2O 10 
A1B2O N2  N2  N 0 1 N N N N N N 11.550 14.644 17.718 4.534  -1.037 0.585  N2  A1B2O 11 
A1B2O C11 C9  C 0 1 N N S N N N 11.537 14.885 20.122 2.382  0.141  0.896  C11 A1B2O 12 
A1B2O C9  C10 C 0 1 N N N N N N 12.105 15.329 22.413 1.664  2.430  0.758  C9  A1B2O 13 
A1B2O O   O2  O 0 1 N N N N N N 10.866 14.098 24.500 -0.813 3.264  -0.301 O   A1B2O 14 
A1B2O N   N3  N 0 1 N N N N N N 8.940  13.669 23.387 -1.415 1.232  -0.965 N   A1B2O 15 
A1B2O C1  C11 C 0 1 Y N N N N N 8.937  11.298 24.079 -1.649 -0.944 0.076  C1  A1B2O 16 
A1B2O S   S1  S 0 1 N N N N N N 10.086 11.025 22.763 -2.581 -0.220 1.384  S   A1B2O 17 
A1B2O C   C12 C 0 1 N N N N N N 10.267 9.225  22.727 -2.964 -1.640 2.447  C   A1B2O 18 
A1B2O C3  C13 C 0 1 Y N N N N N 7.557  10.596 25.909 -0.664 -2.873 -0.954 C3  A1B2O 19 
A1B2O C2  C14 C 0 1 Y N N N N N 8.467  10.290 24.911 -1.395 -2.308 0.075  C2  A1B2O 20 
A1B2O H6  H1  H 0 1 N N N N N N 6.428  12.122 26.883 0.398  -2.528 -2.776 H6  A1B2O 21 
A1B2O H7  H2  H 0 1 N N N N N N 7.235  13.924 25.399 -0.045 -0.107 -2.787 H7  A1B2O 22 
A1B2O H9  H3  H 0 1 N N N N N N 8.400  15.202 22.051 -3.410 1.874  -0.888 H9  A1B2O 23 
A1B2O H8  H4  H 0 1 N N N N N N 7.355  13.741 22.007 -2.391 2.719  -2.078 H8  A1B2O 24 
A1B2O H10 H5  H 0 1 N N N N N N 7.230  14.893 23.379 -2.938 1.055  -2.397 H10 A1B2O 25 
A1B2O H13 H6  H 0 1 N N N N N N 11.926 16.893 20.908 3.677  1.840  1.388  H13 A1B2O 26 
A1B2O H14 H7  H 0 1 N N N N N N 13.393 15.869 20.742 3.367  1.637  -0.369 H14 A1B2O 27 
A1B2O H17 H8  H 0 1 N N N N N N 9.506  15.404 20.739 0.269  -0.355 0.857  H17 A1B2O 28 
A1B2O H18 H9  H 0 1 N N N N N N 9.863  13.645 20.783 1.025  -0.235 -0.756 H18 A1B2O 29 
A1B2O H16 H10 H 0 1 N N N N N N 11.304 14.907 16.785 5.088  -1.709 0.156  H16 A1B2O 30 
A1B2O H15 H11 H 0 1 N N N N N N 12.063 13.801 17.882 4.912  -0.462 1.269  H15 A1B2O 31 
A1B2O H   H12 H 0 1 N N N N N N 12.100 13.944 20.032 2.302  -0.049 1.966  H   A1B2O 32 
A1B2O H11 H13 H 0 1 N N N N N N 12.171 16.133 23.161 1.780  3.360  0.203  H11 A1B2O 33 
A1B2O H12 H14 H 0 1 N N N N N N 12.838 14.544 22.653 1.448  2.637  1.806  H12 A1B2O 34 
A1B2O H2  H15 H 0 1 N N N N N N 10.972 8.943  21.931 -3.537 -2.374 1.880  H2  A1B2O 35 
A1B2O H1  H16 H 0 1 N N N N N N 10.651 8.876  23.697 -2.036 -2.094 2.794  H1  A1B2O 36 
A1B2O H3  H17 H 0 1 N N N N N N 9.289  8.762  22.531 -3.548 -1.305 3.304  H3  A1B2O 37 
A1B2O H5  H18 H 0 1 N N N N N N 7.183  9.813  26.552 -0.467 -3.935 -0.953 H5  A1B2O 38 
A1B2O H4  H19 H 0 1 N N N N N N 8.809  9.274  24.780 -1.771 -2.928 0.874  H4  A1B2O 39 
# 
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 
A1B2O C   S   SING N N 1  
A1B2O S   C1  SING N N 2  
A1B2O C1  C2  DOUB Y N 3  
A1B2O C2  C3  SING Y N 4  
A1B2O C3  C4  DOUB Y N 5  
A1B2O C4  C5  SING Y N 6  
A1B2O C5  C6  DOUB Y N 7  
A1B2O C1  C6  SING Y N 8  
A1B2O C6  N   SING N N 9  
A1B2O C7  N   SING N N 10 
A1B2O N   C8  SING N N 11 
A1B2O O   C8  DOUB N N 12 
A1B2O C8  N1  SING N N 13 
A1B2O N1  C9  SING N N 14 
A1B2O C9  C10 SING N N 15 
A1B2O C10 C11 SING N N 16 
A1B2O C11 C12 SING N N 17 
A1B2O N2  C12 SING N N 18 
A1B2O C12 O1  DOUB N N 19 
A1B2O C13 C11 SING N N 20 
A1B2O N1  C13 SING N N 21 
A1B2O C4  H6  SING N N 22 
A1B2O C5  H7  SING N N 23 
A1B2O C7  H9  SING N N 24 
A1B2O C7  H8  SING N N 25 
A1B2O C7  H10 SING N N 26 
A1B2O C10 H13 SING N N 27 
A1B2O C10 H14 SING N N 28 
A1B2O C13 H17 SING N N 29 
A1B2O C13 H18 SING N N 30 
A1B2O N2  H16 SING N N 31 
A1B2O N2  H15 SING N N 32 
A1B2O C11 H   SING N N 33 
A1B2O C9  H11 SING N N 34 
A1B2O C9  H12 SING N N 35 
A1B2O C   H2  SING N N 36 
A1B2O C   H1  SING N N 37 
A1B2O C   H3  SING N N 38 
A1B2O C3  H5  SING N N 39 
A1B2O C2  H4  SING N N 40 
# 
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 
A1B2O SMILES           ACDLabs              14.52   "O=C(N)C1CCN(C1)C(=O)N(C)c1ccccc1SC"                                                                                        
A1B2O InChI            InChI                1.06    "InChI=1S/C14H19N3O2S/c1-16(11-5-3-4-6-12(11)20-2)14(19)17-8-7-10(9-17)13(15)18/h3-6,10H,7-9H2,1-2H3,(H2,15,18)/t10-/m0/s1" 
A1B2O InChIKey         InChI                1.06    GDQIPIWSEBEWLA-JTQLQIEISA-N                                                                                                 
A1B2O SMILES_CANONICAL CACTVS               3.385   "CSc1ccccc1N(C)C(=O)N2CC[C@@H](C2)C(N)=O"                                                                                   
A1B2O SMILES           CACTVS               3.385   "CSc1ccccc1N(C)C(=O)N2CC[CH](C2)C(N)=O"                                                                                     
A1B2O SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "CN(c1ccccc1SC)C(=O)N2CC[C@@H](C2)C(=O)N"                                                                                   
A1B2O SMILES           "OpenEye OEToolkits" 3.1.0.0 "CN(c1ccccc1SC)C(=O)N2CCC(C2)C(=O)N"                                                                                        
# 
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 
A1B2O "SYSTEMATIC NAME" ACDLabs              14.52   "(3S)-N~1~-methyl-N~1~-[2-(methylsulfanyl)phenyl]pyrrolidine-1,3-dicarboxamide"    
A1B2O "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "(3~{S})-~{N}1-methyl-~{N}1-(2-methylsulfanylphenyl)pyrrolidine-1,3-dicarboxamide" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1B2O "Create component" 2025-03-21 RCSB 
A1B2O "Initial release"  2025-04-02 RCSB 
# 
