data_A1B35
# 
_chem_comp.id                                    A1B35 
_chem_comp.name                                  "(3S)-N~1~-[2-(methylsulfanyl)phenyl]pyrrolidine-1,3-dicarboxamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C13 H17 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                        279.358 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1B35 
_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        7I5O 
_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 
A1B35 N1  N1  N 0 1 N N N N N N 10.838 14.620 22.304 1.541  0.173  -0.382 N1  A1B35 1  
A1B35 C4  C1  C 0 1 Y N N N N N 7.014  11.926 25.951 -3.419 2.552  -0.049 C4  A1B35 2  
A1B35 C5  C2  C 0 1 Y N N N N N 7.584  12.892 25.128 -2.178 1.970  -0.232 C5  A1B35 3  
A1B35 C6  C3  C 0 1 Y N N N N N 8.491  12.518 24.132 -2.044 0.591  -0.181 C6  A1B35 4  
A1B35 C7  C4  C 0 1 N N N N N N 10.309 13.979 23.376 0.333  0.700  -0.098 C7  A1B35 5  
A1B35 C8  C5  C 0 1 N N N N N N 12.152 15.280 22.335 1.781  -1.152 -0.983 C8  A1B35 6  
A1B35 C10 C6  C 0 1 N N S N N N 11.493 14.832 20.071 3.935  -0.157 -0.608 C10 A1B35 7  
A1B35 O1  O1  O 0 1 N N N N N N 10.509 16.380 18.523 5.396  -1.113 0.980  O1  A1B35 8  
A1B35 C11 C7  C 0 1 N N N N N N 11.119 15.318 18.681 5.108  -0.125 0.338  C11 A1B35 9  
A1B35 N2  N2  N 0 1 N N N N N N 11.430 14.506 17.676 5.835  1.002  0.472  N2  A1B35 10 
A1B35 C9  C8  C 0 1 N N N N N N 12.285 15.849 20.922 3.218  -1.531 -0.547 C9  A1B35 11 
A1B35 C12 C9  C 0 1 N N N N N N 10.260 14.617 20.956 2.837  0.826  -0.149 C12 A1B35 12 
A1B35 O   O2  O 0 1 N N N N N N 10.883 13.976 24.462 0.255  1.806  0.399  O   A1B35 13 
A1B35 N   N3  N 0 1 N N N N N N 9.073  13.428 23.201 -0.787 -0.001 -0.365 N   A1B35 14 
A1B35 C1  C10 C 0 1 Y N N N N N 8.847  11.168 23.994 -3.165 -0.205 0.056  C1  A1B35 15 
A1B35 S   S1  S 0 1 N N N N N N 10.022 10.782 22.723 -3.006 -1.959 0.116  S   A1B35 16 
A1B35 C   C11 C 0 1 N N N N N N 10.097 8.984  22.715 -4.704 -2.513 0.434  C   A1B35 17 
A1B35 C3  C12 C 0 1 Y N N N N N 7.346  10.597 25.796 -4.529 1.763  0.190  C3  A1B35 18 
A1B35 C2  C13 C 0 1 Y N N N N N 8.264  10.211 24.826 -4.406 0.387  0.238  C2  A1B35 19 
A1B35 H6  H1  H 0 1 N N N N N N 6.308  12.218 26.715 -3.520 3.627  -0.089 H6  A1B35 20 
A1B35 H7  H2  H 0 1 N N N N N N 7.325  13.932 25.259 -1.312 2.590  -0.414 H7  A1B35 21 
A1B35 H9  H3  H 0 1 N N N N N N 12.174 16.082 23.088 1.064  -1.878 -0.600 H9  A1B35 22 
A1B35 H10 H4  H 0 1 N N N N N N 12.953 14.556 22.547 1.717  -1.093 -2.070 H10 A1B35 23 
A1B35 H   H5  H 0 1 N N N N N N 12.063 13.894 19.997 4.256  0.066  -1.625 H   A1B35 24 
A1B35 H14 H6  H 0 1 N N N N N N 11.169 14.745 16.741 5.604  1.792  -0.041 H14 A1B35 25 
A1B35 H13 H7  H 0 1 N N N N N N 11.925 13.656 17.855 6.590  1.022  1.080  H13 A1B35 26 
A1B35 H11 H8  H 0 1 N N N N N N 11.841 16.853 20.855 3.225  -1.931 0.467  H11 A1B35 27 
A1B35 H12 H9  H 0 1 N N N N N N 13.339 15.893 20.609 3.665  -2.237 -1.247 H12 A1B35 28 
A1B35 H15 H10 H 0 1 N N N N N N 9.534  15.434 20.832 2.898  1.747  -0.731 H15 A1B35 29 
A1B35 H16 H11 H 0 1 N N N N N N 9.773  13.656 20.734 2.956  1.047  0.911  H16 A1B35 30 
A1B35 H8  H12 H 0 1 N N N N N N 8.552  13.673 22.383 -0.723 -0.914 -0.685 H8  A1B35 31 
A1B35 H2  H13 H 0 1 N N N N N N 10.810 8.650  21.947 -4.727 -3.601 0.492  H2  A1B35 32 
A1B35 H1  H14 H 0 1 N N N N N N 10.426 8.626  23.702 -5.053 -2.091 1.376  H1  A1B35 33 
A1B35 H3  H15 H 0 1 N N N N N N 9.100  8.577  22.491 -5.352 -2.178 -0.376 H3  A1B35 34 
A1B35 H5  H16 H 0 1 N N N N N N 6.891  9.852  26.431 -5.495 2.223  0.333  H5  A1B35 35 
A1B35 H4  H17 H 0 1 N N N N N N 8.526  9.169  24.716 -5.276 -0.226 0.421  H4  A1B35 36 
# 
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 
A1B35 C   S   SING N N 1  
A1B35 S   C1  SING N N 2  
A1B35 C1  C2  DOUB Y N 3  
A1B35 C2  C3  SING Y N 4  
A1B35 C3  C4  DOUB Y N 5  
A1B35 C4  C5  SING Y N 6  
A1B35 C5  C6  DOUB Y N 7  
A1B35 C1  C6  SING Y N 8  
A1B35 C6  N   SING N N 9  
A1B35 N   C7  SING N N 10 
A1B35 O   C7  DOUB N N 11 
A1B35 C7  N1  SING N N 12 
A1B35 N1  C8  SING N N 13 
A1B35 C8  C9  SING N N 14 
A1B35 C9  C10 SING N N 15 
A1B35 C10 C11 SING N N 16 
A1B35 N2  C11 SING N N 17 
A1B35 C11 O1  DOUB N N 18 
A1B35 C12 C10 SING N N 19 
A1B35 N1  C12 SING N N 20 
A1B35 C4  H6  SING N N 21 
A1B35 C5  H7  SING N N 22 
A1B35 C8  H9  SING N N 23 
A1B35 C8  H10 SING N N 24 
A1B35 C10 H   SING N N 25 
A1B35 N2  H14 SING N N 26 
A1B35 N2  H13 SING N N 27 
A1B35 C9  H11 SING N N 28 
A1B35 C9  H12 SING N N 29 
A1B35 C12 H15 SING N N 30 
A1B35 C12 H16 SING N N 31 
A1B35 N   H8  SING N N 32 
A1B35 C   H2  SING N N 33 
A1B35 C   H1  SING N N 34 
A1B35 C   H3  SING N N 35 
A1B35 C3  H5  SING N N 36 
A1B35 C2  H4  SING N N 37 
# 
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 
A1B35 SMILES           ACDLabs              14.52   "O=C(N)C1CCN(C1)C(=O)Nc1ccccc1SC"                                                                                             
A1B35 InChI            InChI                1.06    "InChI=1S/C13H17N3O2S/c1-19-11-5-3-2-4-10(11)15-13(18)16-7-6-9(8-16)12(14)17/h2-5,9H,6-8H2,1H3,(H2,14,17)(H,15,18)/t9-/m0/s1" 
A1B35 InChIKey         InChI                1.06    RUITYHVLQKGYIF-VIFPVBQESA-N                                                                                                   
A1B35 SMILES_CANONICAL CACTVS               3.385   "CSc1ccccc1NC(=O)N2CC[C@@H](C2)C(N)=O"                                                                                        
A1B35 SMILES           CACTVS               3.385   "CSc1ccccc1NC(=O)N2CC[CH](C2)C(N)=O"                                                                                          
A1B35 SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "CSc1ccccc1NC(=O)N2CC[C@@H](C2)C(=O)N"                                                                                        
A1B35 SMILES           "OpenEye OEToolkits" 3.1.0.0 "CSc1ccccc1NC(=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 
A1B35 "SYSTEMATIC NAME" ACDLabs              14.52   "(3S)-N~1~-[2-(methylsulfanyl)phenyl]pyrrolidine-1,3-dicarboxamide"   
A1B35 "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "(3~{S})-~{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 
A1B35 "Create component" 2025-03-21 RCSB 
A1B35 "Initial release"  2025-04-02 RCSB 
# 
