data_A1IRR
# 
_chem_comp.id                                    A1IRR 
_chem_comp.name                                  "(2~{S},5~{R})-5-(4-methylphenyl)-1-[2-[[(2~{S})-3-phenyl-2-sulfanyl-propanoyl]amino]ethanoyl]pyrrolidine-2-carboxylic acid" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C23 H26 N2 O4 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-10-09 
_chem_comp.pdbx_modified_date                    2025-04-11 
_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                        426.529 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1IRR 
_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        9H1B 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBE 
_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 
A1IRR C02  C1  C 0 1 N N N N N N -0.483 16.547 22.311 2.169  -1.087 -0.033 C02  A1IRR 1  
A1IRR C04  C2  C 0 1 N N N N N N -0.855 18.443 20.864 -0.246 -1.355 0.148  C04  A1IRR 2  
A1IRR C05  C3  C 0 1 N N N N N N -0.421 17.780 19.507 -1.407 -0.654 0.806  C05  A1IRR 3  
A1IRR C07  C4  C 0 1 N N S N N N -1.076 17.210 17.192 -3.029 -2.340 -0.108 C07  A1IRR 4  
A1IRR C08  C5  C 0 1 N N N N N N 0.249  17.786 16.707 -3.222 -1.992 -1.561 C08  A1IRR 5  
A1IRR C11  C6  C 0 1 N N N N N N -2.263 17.633 16.274 -4.364 -2.813 0.519  C11  A1IRR 6  
A1IRR C12  C7  C 0 1 N N N N N N -3.461 17.725 17.285 -5.055 -1.461 0.838  C12  A1IRR 7  
A1IRR C13  C8  C 0 1 N N R N N N -2.888 18.176 18.486 -3.873 -0.557 1.247  C13  A1IRR 8  
A1IRR C14  C9  C 0 1 Y N N N N N -3.198 19.650 18.589 -4.086 0.837  0.714  C14  A1IRR 9  
A1IRR C15  C10 C 0 1 Y N N N N N -4.469 19.987 19.064 -4.952 1.699  1.360  C15  A1IRR 10 
A1IRR C16  C11 C 0 1 Y N N N N N -4.841 21.330 19.170 -5.148 2.977  0.871  C16  A1IRR 11 
A1IRR C17  C12 C 0 1 Y N N N N N -3.925 22.313 18.827 -4.477 3.393  -0.264 C17  A1IRR 12 
A1IRR C18  C13 C 0 1 N N N N N N -4.363 23.787 18.945 -4.691 4.787  -0.797 C18  A1IRR 13 
A1IRR C19  C14 C 0 1 Y N N N N N -2.658 21.973 18.338 -3.610 2.532  -0.909 C19  A1IRR 14 
A1IRR C20  C15 C 0 1 Y N N N N N -2.285 20.631 18.225 -3.411 1.255  -0.417 C20  A1IRR 15 
A1IRR C22  C16 C 0 1 N N S N N N 0.146  15.836 23.503 3.444  -0.346 0.276  C22  A1IRR 16 
A1IRR C24  C17 C 0 1 N N N N N N 0.603  14.468 23.008 4.380  -0.416 -0.932 C24  A1IRR 17 
A1IRR C25  C18 C 0 1 Y N N N N N 1.650  13.782 23.952 5.602  0.426  -0.670 C25  A1IRR 18 
A1IRR C26  C19 C 0 1 Y N N N N N 2.958  14.210 23.939 5.610  1.762  -1.027 C26  A1IRR 19 
A1IRR C27  C20 C 0 1 Y N N N N N 3.904  13.602 24.764 6.731  2.535  -0.787 C27  A1IRR 20 
A1IRR C28  C21 C 0 1 Y N N N N N 3.517  12.582 25.611 7.844  1.972  -0.191 C28  A1IRR 21 
A1IRR C29  C22 C 0 1 Y N N N N N 2.191  12.162 25.643 7.836  0.636  0.165  C29  A1IRR 22 
A1IRR C30  C23 C 0 1 Y N N N N N 1.249  12.762 24.811 6.713  -0.135 -0.069 C30  A1IRR 23 
A1IRR N03  N1  N 0 1 N N N N N N -0.147 17.909 22.012 0.994  -0.638 0.453  N03  A1IRR 24 
A1IRR N06  N2  N 0 1 N N N N N N -1.369 17.729 18.393 -2.656 -1.138 0.662  N06  A1IRR 25 
A1IRR O01  O1  O 0 1 N N N N N N -1.325 15.984 21.676 2.198  -2.083 -0.723 O01  A1IRR 26 
A1IRR O09  O2  O 0 1 N N N N N N 0.973  17.127 15.920 -2.895 -2.881 -2.513 O09  A1IRR 27 
A1IRR O10  O3  O 0 1 N N N N N N 0.628  18.946 17.077 -3.672 -0.914 -1.870 O10  A1IRR 28 
A1IRR O21  O4  O 0 1 N N N N N N 0.696  17.339 19.366 -1.216 0.346  1.465  O21  A1IRR 29 
A1IRR S23  S1  S 0 1 N N N N N N -1.271 15.878 24.596 4.252  -1.105 1.712  S23  A1IRR 30 
A1IRR H042 H1  H 0 0 N N N N N N -1.932 18.273 21.007 -0.178 -2.376 0.524  H042 A1IRR 31 
A1IRR H041 H2  H 0 0 N N N N N N -0.659 19.524 20.804 -0.398 -1.375 -0.931 H041 A1IRR 32 
A1IRR H071 H3  H 0 0 N N N N N N -1.013 16.112 17.215 -2.266 -3.110 -0.001 H071 A1IRR 33 
A1IRR H112 H4  H 0 0 N N N N N N -2.070 18.605 15.798 -4.949 -3.391 -0.198 H112 A1IRR 34 
A1IRR H111 H5  H 0 0 N N N N N N -2.455 16.877 15.499 -4.188 -3.386 1.429  H111 A1IRR 35 
A1IRR H122 H6  H 0 0 N N N N N N -4.217 18.439 16.925 -5.556 -1.065 -0.046 H122 A1IRR 36 
A1IRR H121 H7  H 0 0 N N N N N N -3.926 16.738 17.425 -5.761 -1.573 1.661  H121 A1IRR 37 
A1IRR H131 H8  H 0 0 N N N N N N -3.341 17.657 19.344 -3.786 -0.529 2.333  H131 A1IRR 38 
A1IRR H151 H9  H 0 0 N N N N N N -5.163 19.210 19.349 -5.476 1.374  2.247  H151 A1IRR 39 
A1IRR H161 H10 H 0 0 N N N N N N -5.829 21.599 19.514 -5.825 3.651  1.376  H161 A1IRR 40 
A1IRR H183 H11 H 0 0 N N N N N N -4.107 24.167 19.945 -3.968 5.464  -0.342 H183 A1IRR 41 
A1IRR H182 H12 H 0 0 N N N N N N -3.845 24.386 18.181 -4.558 4.786  -1.878 H182 A1IRR 42 
A1IRR H181 H13 H 0 0 N N N N N N -5.450 23.860 18.793 -5.701 5.117  -0.554 H181 A1IRR 43 
A1IRR H191 H14 H 0 0 N N N N N N -1.967 22.750 18.047 -3.086 2.857  -1.796 H191 A1IRR 44 
A1IRR H201 H15 H 0 0 N N N N N N -1.304 20.362 17.861 -2.731 0.583  -0.920 H201 A1IRR 45 
A1IRR H221 H16 H 0 0 N N N N N N 0.965  16.415 23.955 3.214  0.697  0.497  H221 A1IRR 46 
A1IRR H242 H17 H 0 0 N N N N N N -0.278 13.813 22.930 4.681  -1.450 -1.099 H242 A1IRR 47 
A1IRR H241 H18 H 0 0 N N N N N N 1.058  14.591 22.014 3.863  -0.041 -1.815 H241 A1IRR 48 
A1IRR H261 H19 H 0 0 N N N N N N 3.253  15.019 23.288 4.741  2.202  -1.493 H261 A1IRR 49 
A1IRR H271 H20 H 0 0 N N N N N N 4.934  13.927 24.741 6.738  3.578  -1.066 H271 A1IRR 50 
A1IRR H281 H21 H 0 0 N N N N N N 4.247  12.108 26.251 8.720  2.575  -0.004 H281 A1IRR 51 
A1IRR H291 H22 H 0 0 N N N N N N 1.892  11.370 26.314 8.706  0.196  0.631  H291 A1IRR 52 
A1IRR H301 H23 H 0 0 N N N N N N 0.218  12.440 24.832 6.705  -1.177 0.214  H301 A1IRR 53 
A1IRR H031 H24 H 0 0 N N N N N N 0.512  18.440 22.544 0.970  0.159  1.005  H031 A1IRR 54 
A1IRR H1   H25 H 0 1 N N N N N N 1.749  17.631 15.705 -3.037 -2.613 -3.431 H1   A1IRR 55 
A1IRR H231 H26 H 0 0 N N N N N N -2.259 15.964 23.755 4.473  -2.367 1.302  H231 A1IRR 56 
# 
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 
A1IRR C02 O01  DOUB N N 1  
A1IRR C04 N03  SING N N 2  
A1IRR C05 C04  SING N N 3  
A1IRR C07 N06  SING N N 4  
A1IRR O09 C08  SING N N 5  
A1IRR O10 C08  DOUB N N 6  
A1IRR C08 C07  SING N N 7  
A1IRR C11 C07  SING N N 8  
A1IRR C12 C11  SING N N 9  
A1IRR C13 C12  SING N N 10 
A1IRR C14 C13  SING N N 11 
A1IRR C15 C14  DOUB Y N 12 
A1IRR C16 C15  SING Y N 13 
A1IRR C17 C16  DOUB Y N 14 
A1IRR C18 C17  SING N N 15 
A1IRR C19 C17  SING Y N 16 
A1IRR C20 C19  DOUB Y N 17 
A1IRR N06 C05  SING N N 18 
A1IRR O21 C05  DOUB N N 19 
A1IRR N03 C02  SING N N 20 
A1IRR C22 C02  SING N N 21 
A1IRR S23 C22  SING N N 22 
A1IRR C24 C22  SING N N 23 
A1IRR C25 C24  SING N N 24 
A1IRR C26 C25  DOUB Y N 25 
A1IRR C27 C26  SING Y N 26 
A1IRR C28 C27  DOUB Y N 27 
A1IRR C29 C28  SING Y N 28 
A1IRR C30 C29  DOUB Y N 29 
A1IRR N06 C13  SING N N 30 
A1IRR C14 C20  SING Y N 31 
A1IRR C25 C30  SING Y N 32 
A1IRR C04 H042 SING N N 33 
A1IRR C04 H041 SING N N 34 
A1IRR C07 H071 SING N N 35 
A1IRR C11 H112 SING N N 36 
A1IRR C11 H111 SING N N 37 
A1IRR C12 H122 SING N N 38 
A1IRR C12 H121 SING N N 39 
A1IRR C13 H131 SING N N 40 
A1IRR C15 H151 SING N N 41 
A1IRR C16 H161 SING N N 42 
A1IRR C18 H183 SING N N 43 
A1IRR C18 H182 SING N N 44 
A1IRR C18 H181 SING N N 45 
A1IRR C19 H191 SING N N 46 
A1IRR C20 H201 SING N N 47 
A1IRR C22 H221 SING N N 48 
A1IRR C24 H242 SING N N 49 
A1IRR C24 H241 SING N N 50 
A1IRR C26 H261 SING N N 51 
A1IRR C27 H271 SING N N 52 
A1IRR C28 H281 SING N N 53 
A1IRR C29 H291 SING N N 54 
A1IRR C30 H301 SING N N 55 
A1IRR N03 H031 SING N N 56 
A1IRR O09 H1   SING N N 57 
A1IRR S23 H231 SING N N 58 
# 
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 
A1IRR InChI            InChI                1.06  "InChI=1S/C23H26N2O4S/c1-15-7-9-17(10-8-15)18-11-12-19(23(28)29)25(18)21(26)14-24-22(27)20(30)13-16-5-3-2-4-6-16/h2-10,18-20,30H,11-14H2,1H3,(H,24,27)(H,28,29)/t18-,19+,20+/m1/s1" 
A1IRR InChIKey         InChI                1.06  LQAZEFOQORVDKT-AABGKKOBSA-N                                                                                                                                                         
A1IRR SMILES_CANONICAL CACTVS               3.385 "Cc1ccc(cc1)[C@H]2CC[C@H](N2C(=O)CNC(=O)[C@@H](S)Cc3ccccc3)C(O)=O"                                                                                                                  
A1IRR SMILES           CACTVS               3.385 "Cc1ccc(cc1)[CH]2CC[CH](N2C(=O)CNC(=O)[CH](S)Cc3ccccc3)C(O)=O"                                                                                                                      
A1IRR SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "Cc1ccc(cc1)[C@H]2CC[C@H](N2C(=O)CNC(=O)[C@H](Cc3ccccc3)S)C(=O)O"                                                                                                                   
A1IRR SMILES           "OpenEye OEToolkits" 2.0.7 "Cc1ccc(cc1)C2CCC(N2C(=O)CNC(=O)C(Cc3ccccc3)S)C(=O)O"                                                                                                                               
# 
_pdbx_chem_comp_identifier.comp_id           A1IRR 
_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        "(2~{S},5~{R})-5-(4-methylphenyl)-1-[2-[[(2~{S})-3-phenyl-2-sulfanyl-propanoyl]amino]ethanoyl]pyrrolidine-2-carboxylic acid" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1IRR "Create component" 2024-10-09 PDBE 
A1IRR "Initial release"  2025-04-16 RCSB 
# 
