data_A1IDX
# 
_chem_comp.id                                    A1IDX 
_chem_comp.name                                  "(2~{S})-2-[[(2~{S})-3-[3-[(3-chloranyl-5-fluoranyl-phenyl)methyl]imidazol-4-yl]-1-oxidanyl-1-oxidanylidene-propan-2-yl]amino]-4-methyl-pentanoic acid" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C19 H23 Cl F N3 O4" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-06-06 
_chem_comp.pdbx_modified_date                    2024-07-12 
_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                        411.855 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1IDX 
_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        9FMM 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBE 
# 
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 
A1IDX C4   C1  C  0 1 N N N N N N 11.927 16.244 24.437 3.397  0.173  1.625  C4   A1IDX 1  
A1IDX C5   C2  C  0 1 N N S N N N 13.274 15.753 23.920 2.028  -0.018 0.968  C5   A1IDX 2  
A1IDX C7   C3  C  0 1 N N S N N N 15.729 15.595 24.489 0.924  0.428  -1.140 C7   A1IDX 3  
A1IDX C8   C4  C  0 1 N N N N N N 16.737 15.907 25.587 0.328  1.607  -1.912 C8   A1IDX 4  
A1IDX C10  C5  C  0 1 Y N N N N N 18.635 16.822 24.072 -0.012 3.451  -0.183 C10  A1IDX 5  
A1IDX C15  C6  C  0 1 Y N N N N N 19.181 14.082 27.421 -2.784 0.165  -0.645 C15  A1IDX 6  
A1IDX C17  C7  C  0 1 Y N N N N N 18.533 13.934 29.704 -3.703 -1.214 1.085  C17  A1IDX 7  
A1IDX C20  C8  C  0 1 Y N N N N N 20.238 15.432 29.099 -1.931 -2.047 -0.298 C20  A1IDX 8  
A1IDX C22  C9  C  0 1 Y N N N N N 20.121 15.047 27.777 -1.910 -0.849 -0.990 C22  A1IDX 9  
A1IDX C26  C10 C  0 1 N N N N N N 13.691 16.495 22.650 0.945  0.235  1.984  C26  A1IDX 10 
A1IDX C1   C11 C  0 1 N N N N N N 10.535 14.754 22.907 5.865  0.104  1.241  C1   A1IDX 11 
A1IDX C12  C12 C  0 1 Y N N N N N 20.108 15.294 24.338 -2.141 3.342  0.151  C12  A1IDX 12 
A1IDX C14  C13 C  0 1 N N N N N N 18.943 13.753 25.967 -2.764 1.467  -1.404 C14  A1IDX 13 
A1IDX C16  C14 C  0 1 Y N N N N N 18.378 13.516 28.404 -3.680 -0.016 0.391  C16  A1IDX 14 
A1IDX C19  C15 C  0 1 Y N N N N N 19.449 14.883 30.088 -2.828 -2.230 0.740  C19  A1IDX 15 
A1IDX C2   C16 C  0 1 N N N N N N 10.744 15.274 24.334 4.497  -0.204 0.630  C2   A1IDX 16 
A1IDX C23  C17 C  0 1 N N N N N N 15.808 14.138 24.040 1.629  -0.496 -2.099 C23  A1IDX 17 
A1IDX C3   C18 C  0 1 N N N N N N 9.481  15.952 24.826 4.406  -1.697 0.310  C3   A1IDX 18 
A1IDX C9   C19 C  0 1 Y N N N N N 18.086 15.921 24.937 -0.479 2.466  -0.973 C9   A1IDX 19 
A1IDX F18  F1  F  0 1 N N N N N N 17.701 13.409 30.652 -4.578 -1.392 2.098  F18  A1IDX 20 
A1IDX N11  N1  N  0 1 Y N N N N N 19.899 16.426 23.700 -1.048 3.967  0.494  N11  A1IDX 21 
A1IDX N13  N2  N  0 1 Y N N N N N 19.038 14.938 25.106 -1.830 2.394  -0.759 N13  A1IDX 22 
A1IDX N6   N3  N  0 1 N N N N N N 14.338 15.913 24.958 1.884  0.928  -0.147 N6   A1IDX 23 
A1IDX O24  O1  O  0 1 N N N N N N 15.230 13.302 24.771 0.945  -1.075 -3.099 O24  A1IDX 24 
A1IDX O25  O2  O  0 1 N N N N N N 16.442 13.881 22.995 2.810  -0.715 -1.969 O25  A1IDX 25 
A1IDX O27  O3  O  0 1 N N N N N N 13.750 15.805 21.611 0.878  -0.516 3.095  O27  A1IDX 26 
A1IDX O28  O4  O  0 1 N N N N N N 13.983 17.711 22.736 0.135  1.112  1.799  O28  A1IDX 27 
A1IDX CL21 CL1 CL 0 0 N N N N N N 21.400 16.662 29.522 -0.834 -3.320 -0.732 CL21 A1IDX 28 
A1IDX H4B  H1  H  0 1 N N N N N N 11.664 17.149 23.870 3.516  1.215  1.921  H4B  A1IDX 29 
A1IDX H4A  H2  H  0 1 N N N N N N 12.053 16.501 25.499 3.470  -0.466 2.505  H4A  A1IDX 30 
A1IDX H5   H3  H  0 1 N N N N N N 13.180 14.684 23.677 1.944  -1.038 0.593  H5   A1IDX 31 
A1IDX H7   H4  H  0 1 N N N N N N 15.958 16.233 23.622 0.126  -0.115 -0.633 H7   A1IDX 32 
A1IDX H8A  H5  H  0 1 N N N N N N 16.520 16.889 26.033 1.133  2.201  -2.345 H8A  A1IDX 33 
A1IDX H8B  H6  H  0 1 N N N N N N 16.700 15.133 26.368 -0.316 1.233  -2.707 H8B  A1IDX 34 
A1IDX H10  H7  H  0 1 N N N N N N 18.146 17.721 23.727 1.018  3.767  -0.105 H10  A1IDX 35 
A1IDX H22  H8  H  0 1 N N N N N N 20.755 15.492 27.024 -1.210 -0.706 -1.800 H22  A1IDX 36 
A1IDX H1A  H9  H  0 1 N N N N N N 11.455 14.263 22.557 6.648  -0.164 0.532  H1A  A1IDX 37 
A1IDX H1B  H10 H  0 1 N N N N N N 9.707  14.030 22.898 5.930  1.168  1.469  H1B  A1IDX 38 
A1IDX H1C  H11 H  0 1 N N N N N N 10.292 15.596 22.242 5.992  -0.472 2.158  H1C  A1IDX 39 
A1IDX H12  H12 H  0 1 N N N N N N 21.017 14.716 24.263 -3.131 3.548  0.531  H12  A1IDX 40 
A1IDX H14B H13 H  0 0 N N N N N N 17.938 13.319 25.862 -2.444 1.285  -2.430 H14B A1IDX 41 
A1IDX H14A H14 H  0 0 N N N N N N 19.695 13.019 25.643 -3.763 1.902  -1.406 H14A A1IDX 42 
A1IDX H16  H15 H  0 1 N N N N N N 17.647 12.763 28.151 -4.363 0.776  0.659  H16  A1IDX 43 
A1IDX H19  H16 H  0 1 N N N N N N 19.547 15.186 31.120 -2.844 -3.164 1.281  H19  A1IDX 44 
A1IDX H2   H17 H  0 1 N N N N N N 10.951 14.412 24.986 4.370  0.372  -0.287 H2   A1IDX 45 
A1IDX H3B  H18 H  0 1 N N N N N N 9.638  16.322 25.850 3.431  -1.917 -0.126 H3B  A1IDX 46 
A1IDX H3C  H19 H  0 1 N N N N N N 9.236  16.796 24.164 5.189  -1.966 -0.399 H3C  A1IDX 47 
A1IDX H3A  H20 H  0 1 N N N N N N 8.651  15.230 24.821 4.532  -2.274 1.226  H3A  A1IDX 48 
A1IDX H6   H22 H  0 1 N N N N N N 14.325 16.862 25.273 1.617  1.842  0.187  H6   A1IDX 49 
A1IDX H3   H24 H  0 1 N N N N N N 15.346 12.431 24.410 1.440  -1.659 -3.689 H3   A1IDX 50 
A1IDX H4   H25 H  0 1 N N N N N N 14.052 16.344 20.889 0.166  -0.316 3.718  H4   A1IDX 51 
# 
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 
A1IDX C1  C2   SING N N 1  
A1IDX C2  C3   SING N N 2  
A1IDX C2  C4   SING N N 3  
A1IDX C4  C5   SING N N 4  
A1IDX C5  N6   SING N N 5  
A1IDX N6  C7   SING N N 6  
A1IDX C7  C8   SING N N 7  
A1IDX C8  C9   SING N N 8  
A1IDX C9  C10  DOUB Y N 9  
A1IDX C10 N11  SING Y N 10 
A1IDX N11 C12  DOUB Y N 11 
A1IDX C12 N13  SING Y N 12 
A1IDX N13 C14  SING N N 13 
A1IDX C14 C15  SING N N 14 
A1IDX C15 C16  DOUB Y N 15 
A1IDX C16 C17  SING Y N 16 
A1IDX C17 F18  SING N N 17 
A1IDX C17 C19  DOUB Y N 18 
A1IDX C19 C20  SING Y N 19 
A1IDX C20 CL21 SING N N 20 
A1IDX C20 C22  DOUB Y N 21 
A1IDX C7  C23  SING N N 22 
A1IDX C23 O24  SING N N 23 
A1IDX C23 O25  DOUB N N 24 
A1IDX C5  C26  SING N N 25 
A1IDX C26 O27  SING N N 26 
A1IDX C26 O28  DOUB N N 27 
A1IDX N13 C9   SING Y N 28 
A1IDX C22 C15  SING Y N 29 
A1IDX C4  H4B  SING N N 30 
A1IDX C4  H4A  SING N N 31 
A1IDX C5  H5   SING N N 32 
A1IDX C7  H7   SING N N 33 
A1IDX C8  H8A  SING N N 34 
A1IDX C8  H8B  SING N N 35 
A1IDX C10 H10  SING N N 36 
A1IDX C22 H22  SING N N 37 
A1IDX C1  H1A  SING N N 38 
A1IDX C1  H1B  SING N N 39 
A1IDX C1  H1C  SING N N 40 
A1IDX C12 H12  SING N N 41 
A1IDX C14 H14B SING N N 42 
A1IDX C14 H14A SING N N 43 
A1IDX C16 H16  SING N N 44 
A1IDX C19 H19  SING N N 45 
A1IDX C2  H2   SING N N 46 
A1IDX C3  H3B  SING N N 47 
A1IDX C3  H3C  SING N N 48 
A1IDX C3  H3A  SING N N 49 
A1IDX N6  H6   SING N N 50 
A1IDX O24 H3   SING N N 51 
A1IDX O27 H4   SING N N 52 
# 
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 
A1IDX InChI            InChI                1.06  "InChI=1S/C19H23ClFN3O4/c1-11(2)3-16(18(25)26)23-17(19(27)28)7-15-8-22-10-24(15)9-12-4-13(20)6-14(21)5-12/h4-6,8,10-11,16-17,23H,3,7,9H2,1-2H3,(H,25,26)(H,27,28)/t16-,17-/m0/s1" 
A1IDX InChIKey         InChI                1.06  OOQXYGMWUYCKSJ-IRXDYDNUSA-N                                                                                                                                                       
A1IDX SMILES_CANONICAL CACTVS               3.385 "CC(C)C[C@H](N[C@@H](Cc1cncn1Cc2cc(F)cc(Cl)c2)C(O)=O)C(O)=O"                                                                                                                      
A1IDX SMILES           CACTVS               3.385 "CC(C)C[CH](N[CH](Cc1cncn1Cc2cc(F)cc(Cl)c2)C(O)=O)C(O)=O"                                                                                                                         
A1IDX SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CC(C)C[C@@H](C(=O)O)N[C@@H](Cc1cncn1Cc2cc(cc(c2)Cl)F)C(=O)O"                                                                                                                     
A1IDX SMILES           "OpenEye OEToolkits" 2.0.7 "CC(C)CC(C(=O)O)NC(Cc1cncn1Cc2cc(cc(c2)Cl)F)C(=O)O"                                                                                                                               
# 
_pdbx_chem_comp_identifier.comp_id           A1IDX 
_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})-2-[[(2~{S})-3-[3-[(3-chloranyl-5-fluoranyl-phenyl)methyl]imidazol-4-yl]-1-oxidanyl-1-oxidanylidene-propan-2-yl]amino]-4-methyl-pentanoic 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 
A1IDX "Create component" 2024-06-06 PDBE 
A1IDX "Initial release"  2024-07-17 RCSB 
# 
