data_A1BNV
# 
_chem_comp.id                                    A1BNV 
_chem_comp.name                                  "N-[2-(1,1-dioxo-1lambda~6~-thiomorpholin-4-yl)phenyl]-Nalpha-(2-fluorobenzoyl)-D-phenylalaninamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C26 H26 F N3 O4 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2025-01-09 
_chem_comp.pdbx_modified_date                    2025-10-03 
_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                        495.566 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1BNV 
_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        9MRQ 
_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 
A1BNV C11  C1  C 0 1 N N N N N N 131.532 165.512 162.642 0.091  1.375  0.098  C11  A1BNV 1  
A1BNV C12  C2  C 0 1 N N R N N N 130.121 165.407 163.165 1.126  0.294  0.271  C12  A1BNV 2  
A1BNV C13  C3  C 0 1 N N N N N N 129.778 163.951 163.413 0.747  -0.917 -0.583 C13  A1BNV 3  
A1BNV C14  C4  C 0 1 Y N N N N N 129.932 163.064 162.164 1.713  -2.042 -0.316 C14  A1BNV 4  
A1BNV C15  C5  C 0 1 Y N N N N N 131.034 162.257 162.012 1.449  -2.957 0.686  C15  A1BNV 5  
A1BNV C16  C6  C 0 1 Y N N N N N 131.192 161.488 160.904 2.336  -3.989 0.931  C16  A1BNV 6  
A1BNV C17  C7  C 0 1 Y N N N N N 130.239 161.495 159.958 3.487  -4.106 0.174  C17  A1BNV 7  
A1BNV C18  C8  C 0 1 Y N N N N N 129.140 162.257 160.081 3.750  -3.191 -0.828 C18  A1BNV 8  
A1BNV C19  C9  C 0 1 Y N N N N N 128.975 163.045 161.186 2.861  -2.163 -1.077 C19  A1BNV 9  
A1BNV F11  F1  F 0 1 N N N N N N 130.427 169.885 165.993 5.980  -0.808 1.337  F11  A1BNV 10 
A1BNV N11  N1  N 0 1 N N N N N N 131.864 166.113 161.345 -1.194 1.138  0.430  N11  A1BNV 11 
A1BNV N12  N2  N 0 1 N N N N N N 129.880 165.991 164.438 2.435  0.799  -0.151 N12  A1BNV 12 
A1BNV N13  N3  N 0 1 N N N N N N 132.523 168.340 159.632 -3.911 0.560  0.091  N13  A1BNV 13 
A1BNV O11  O1  O 0 1 N N N N N N 132.335 165.069 163.288 0.414  2.461  -0.336 O11  A1BNV 14 
A1BNV O12  O2  O 0 1 N N N N N N 129.631 168.153 163.852 3.491  -0.655 1.154  O12  A1BNV 15 
A1BNV O13  O3  O 0 1 N N N N N N 130.773 171.666 159.426 -6.951 -1.410 -0.478 O13  A1BNV 16 
A1BNV O14  O4  O 0 1 N N N N N N 129.024 170.296 159.371 -5.479 -3.366 -0.326 O14  A1BNV 17 
A1BNV S11  S1  S 0 1 N N N N N N 130.414 170.328 159.452 -5.652 -1.956 -0.295 S11  A1BNV 18 
A1BNV C110 C10 C 0 0 N N N N N N 129.622 167.394 164.701 3.561  0.255  0.351  C110 A1BNV 19 
A1BNV C111 C11 C 0 0 Y N N N N N 129.298 167.854 166.131 4.880  0.764  -0.075 C111 A1BNV 20 
A1BNV C112 C12 C 0 0 Y N N N N N 129.692 169.042 166.670 6.051  0.202  0.443  C112 A1BNV 21 
A1BNV C113 C13 C 0 0 Y N N N N N 129.384 169.427 167.927 7.283  0.685  0.038  C113 A1BNV 22 
A1BNV C114 C14 C 0 0 Y N N N N N 128.616 168.597 168.666 7.356  1.720  -0.875 C114 A1BNV 23 
A1BNV C115 C15 C 0 0 Y N N N N N 128.183 167.411 168.143 6.200  2.280  -1.391 C115 A1BNV 24 
A1BNV C116 C16 C 0 0 Y N N N N N 128.522 167.049 166.893 4.965  1.805  -1.003 C116 A1BNV 25 
A1BNV C117 C17 C 0 0 Y N N N N N 133.195 166.223 160.746 -2.134 2.176  0.382  C117 A1BNV 26 
A1BNV C118 C18 C 0 0 Y N N N N N 133.487 167.284 159.894 -3.488 1.887  0.216  C118 A1BNV 27 
A1BNV C119 C19 C 0 0 Y N N N N N 134.714 167.374 159.340 -4.413 2.919  0.175  C119 A1BNV 28 
A1BNV C120 C20 C 0 0 Y N N N N N 135.659 166.425 159.571 -3.992 4.230  0.298  C120 A1BNV 29 
A1BNV C121 C21 C 0 0 Y N N N N N 135.382 165.372 160.389 -2.649 4.517  0.462  C121 A1BNV 30 
A1BNV C122 C22 C 0 0 Y N N N N N 134.155 165.276 160.962 -1.720 3.494  0.504  C122 A1BNV 31 
A1BNV C123 C23 C 0 0 N N N N N N 132.370 169.295 160.708 -4.847 0.204  1.161  C123 A1BNV 32 
A1BNV C124 C24 C 0 0 N N N N N N 130.941 169.670 160.979 -4.966 -1.319 1.264  C124 A1BNV 33 
A1BNV C125 C25 C 0 0 N N N N N N 131.157 169.677 157.978 -4.525 -1.200 -1.505 C125 A1BNV 34 
A1BNV C126 C26 C 0 0 N N N N N N 132.432 168.847 158.256 -4.464 0.308  -1.242 C126 A1BNV 35 
A1BNV H12  H1  H 0 1 N N N N N N 129.427 165.818 162.417 1.172  -0.000 1.320  H12  A1BNV 36 
A1BNV H13B H2  H 0 0 N N N N N N 128.734 163.892 163.756 -0.264 -1.238 -0.329 H13B A1BNV 37 
A1BNV H13A H3  H 0 0 N N N N N N 130.444 163.565 164.199 0.788  -0.646 -1.637 H13A A1BNV 38 
A1BNV H15  H4  H 0 1 N N N N N N 131.787 162.234 162.786 0.551  -2.866 1.278  H15  A1BNV 39 
A1BNV H16  H5  H 0 1 N N N N N N 132.075 160.877 160.785 2.130  -4.703 1.715  H16  A1BNV 40 
A1BNV H17  H6  H 0 1 N N N N N N 130.359 160.876 159.081 4.182  -4.909 0.369  H17  A1BNV 41 
A1BNV H18  H7  H 0 1 N N N N N N 128.387 162.247 159.307 4.649  -3.283 -1.420 H18  A1BNV 42 
A1BNV H19  H8  H 0 1 N N N N N N 128.088 163.653 161.287 3.067  -1.448 -1.860 H19  A1BNV 43 
A1BNV H11  H9  H 0 1 N N N N N N 131.102 166.486 160.816 -1.468 0.248  0.702  H11  A1BNV 44 
A1BNV H12I H10 H 0 0 N N N N N N 129.889 165.377 165.227 2.491  1.525  -0.792 H12I A1BNV 45 
A1BNV H113 H11 H 0 0 N N N N N N 129.739 170.365 168.327 8.189  0.253  0.437  H113 A1BNV 46 
A1BNV H114 H12 H 0 0 N N N N N N 128.343 168.872 169.674 8.320  2.094  -1.187 H114 A1BNV 47 
A1BNV H115 H13 H 0 0 N N N N N N 127.563 166.758 168.739 6.265  3.088  -2.105 H115 A1BNV 48 
A1BNV H116 H14 H 0 0 N N N N N N 128.172 166.108 166.494 4.065  2.241  -1.411 H116 A1BNV 49 
A1BNV H119 H15 H 0 0 N N N N N N 134.949 168.214 158.703 -5.463 2.699  0.047  H119 A1BNV 50 
A1BNV H120 H16 H 0 0 N N N N N N 136.630 166.506 159.106 -4.714 5.033  0.266  H120 A1BNV 51 
A1BNV H121 H17 H 0 0 N N N N N N 136.132 164.619 160.580 -2.326 5.543  0.557  H121 A1BNV 52 
A1BNV H122 H18 H 0 0 N N N N N N 133.934 164.434 161.601 -0.673 3.722  0.638  H122 A1BNV 53 
A1BNV H12A H19 H 0 0 N N N N N N 132.795 168.858 161.624 -4.483 0.604  2.108  H12A A1BNV 54 
A1BNV H12B H20 H 0 0 N N N N N N 132.925 170.207 160.445 -5.826 0.630  0.942  H12B A1BNV 55 
A1BNV H12C H21 H 0 0 N N N N N N 130.874 170.423 161.778 -5.630 -1.579 2.089  H12C A1BNV 56 
A1BNV H12D H22 H 0 0 N N N N N N 130.346 168.787 161.256 -3.981 -1.753 1.434  H12D A1BNV 57 
A1BNV H12E H23 H 0 0 N N N N N N 131.423 170.517 157.320 -3.530 -1.631 -1.397 H12E A1BNV 58 
A1BNV H12F H24 H 0 0 N N N N N N 130.423 169.033 157.472 -4.897 -1.380 -2.513 H12F A1BNV 59 
A1BNV H12H H25 H 0 0 N N N N N N 132.443 167.988 157.569 -5.468 0.727  -1.302 H12H A1BNV 60 
A1BNV H12G H26 H 0 0 N N N N N N 133.308 169.483 158.062 -3.830 0.781  -1.992 H12G A1BNV 61 
# 
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 
A1BNV C125 C126 SING N N 1  
A1BNV C125 S11  SING N N 2  
A1BNV C126 N13  SING N N 3  
A1BNV C119 C120 DOUB Y N 4  
A1BNV C119 C118 SING Y N 5  
A1BNV O14  S11  DOUB N N 6  
A1BNV O13  S11  DOUB N N 7  
A1BNV S11  C124 SING N N 8  
A1BNV C120 C121 SING Y N 9  
A1BNV N13  C118 SING N N 10 
A1BNV N13  C123 SING N N 11 
A1BNV C118 C117 DOUB Y N 12 
A1BNV C17  C18  DOUB Y N 13 
A1BNV C17  C16  SING Y N 14 
A1BNV C18  C19  SING Y N 15 
A1BNV C121 C122 DOUB Y N 16 
A1BNV C123 C124 SING N N 17 
A1BNV C117 C122 SING Y N 18 
A1BNV C117 N11  SING N N 19 
A1BNV C16  C15  DOUB Y N 20 
A1BNV C19  C14  DOUB Y N 21 
A1BNV N11  C11  SING N N 22 
A1BNV C15  C14  SING Y N 23 
A1BNV C14  C13  SING N N 24 
A1BNV C11  C12  SING N N 25 
A1BNV C11  O11  DOUB N N 26 
A1BNV C12  C13  SING N N 27 
A1BNV C12  N12  SING N N 28 
A1BNV O12  C110 DOUB N N 29 
A1BNV N12  C110 SING N N 30 
A1BNV C110 C111 SING N N 31 
A1BNV F11  C112 SING N N 32 
A1BNV C111 C112 DOUB Y N 33 
A1BNV C111 C116 SING Y N 34 
A1BNV C112 C113 SING Y N 35 
A1BNV C116 C115 DOUB Y N 36 
A1BNV C113 C114 DOUB Y N 37 
A1BNV C115 C114 SING Y N 38 
A1BNV C12  H12  SING N N 39 
A1BNV C13  H13B SING N N 40 
A1BNV C13  H13A SING N N 41 
A1BNV C15  H15  SING N N 42 
A1BNV C16  H16  SING N N 43 
A1BNV C17  H17  SING N N 44 
A1BNV C18  H18  SING N N 45 
A1BNV C19  H19  SING N N 46 
A1BNV N11  H11  SING N N 47 
A1BNV N12  H12I SING N N 48 
A1BNV C113 H113 SING N N 49 
A1BNV C114 H114 SING N N 50 
A1BNV C115 H115 SING N N 51 
A1BNV C116 H116 SING N N 52 
A1BNV C119 H119 SING N N 53 
A1BNV C120 H120 SING N N 54 
A1BNV C121 H121 SING N N 55 
A1BNV C122 H122 SING N N 56 
A1BNV C123 H12A SING N N 57 
A1BNV C123 H12B SING N N 58 
A1BNV C124 H12C SING N N 59 
A1BNV C124 H12D SING N N 60 
A1BNV C125 H12E SING N N 61 
A1BNV C125 H12F SING N N 62 
A1BNV C126 H12H SING N N 63 
A1BNV C126 H12G SING N N 64 
# 
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 
A1BNV SMILES           ACDLabs              14.52   "O=S1(=O)CCN(CC1)c1ccccc1NC(=O)C(Cc1ccccc1)NC(=O)c1ccccc1F"                                                                                                                          
A1BNV InChI            InChI                1.06    "InChI=1S/C26H26FN3O4S/c27-21-11-5-4-10-20(21)25(31)29-23(18-19-8-2-1-3-9-19)26(32)28-22-12-6-7-13-24(22)30-14-16-35(33,34)17-15-30/h1-13,23H,14-18H2,(H,28,32)(H,29,31)/t23-/m1/s1" 
A1BNV InChIKey         InChI                1.06    GDQUFAMUOYIJII-HSZRJFAPSA-N                                                                                                                                                          
A1BNV SMILES_CANONICAL CACTVS               3.385   "Fc1ccccc1C(=O)N[C@H](Cc2ccccc2)C(=O)Nc3ccccc3N4CC[S](=O)(=O)CC4"                                                                                                                    
A1BNV SMILES           CACTVS               3.385   "Fc1ccccc1C(=O)N[CH](Cc2ccccc2)C(=O)Nc3ccccc3N4CC[S](=O)(=O)CC4"                                                                                                                     
A1BNV SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "c1ccc(cc1)C[C@H](C(=O)Nc2ccccc2N3CCS(=O)(=O)CC3)NC(=O)c4ccccc4F"                                                                                                                    
A1BNV SMILES           "OpenEye OEToolkits" 3.1.0.0 "c1ccc(cc1)CC(C(=O)Nc2ccccc2N3CCS(=O)(=O)CC3)NC(=O)c4ccccc4F"                                                                                                                        
# 
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 
A1BNV "SYSTEMATIC NAME" ACDLabs              14.52   "N-[2-(1,1-dioxo-1lambda~6~-thiomorpholin-4-yl)phenyl]-Nalpha-(2-fluorobenzoyl)-D-phenylalaninamide"                                       
A1BNV "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "~{N}-[(2~{R})-1-[[2-[1,1-bis(oxidanylidene)-1,4-thiazinan-4-yl]phenyl]amino]-1-oxidanylidene-3-phenyl-propan-2-yl]-2-fluoranyl-benzamide" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1BNV "Create component" 2025-01-09 RCSB 
A1BNV "Initial release"  2025-10-08 RCSB 
# 
