data_A1IRL
# 
_chem_comp.id                                    A1IRL 
_chem_comp.name                                  "[(2~{R})-1-[[(2~{R})-1-[(3,4-dichlorophenyl)amino]-3-methyl-1-oxidanylidene-butan-2-yl]amino]-4-methyl-1-oxidanylidene-pentan-2-yl]phosphonic acid" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C17 H25 Cl2 N2 O5 P" 
_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                    2025-06-13 
_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                        439.271 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1IRL 
_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        9H0Y 
_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 
A1IRL C1  C1  C  0 1 Y N N N N N -0.250 -6.654 23.236 3.169  1.081  -0.205 C1  A1IRL 1  
A1IRL C2  C2  C  0 1 Y N N N N N -1.622 -6.733 23.082 4.396  1.653  0.067  C2  A1IRL 2  
A1IRL C3  C3  C  0 1 Y N N N N N -2.363 -5.583 22.863 5.540  0.874  0.062  C3  A1IRL 3  
A1IRL C4  C4  C  0 1 Y N N N N N -1.727 -4.354 22.788 5.458  -0.480 -0.215 C4  A1IRL 4  
A1IRL C5  C5  C  0 1 Y N N N N N -0.360 -4.266 22.952 4.231  -1.057 -0.488 C5  A1IRL 5  
A1IRL C6  C6  C  0 1 Y N N N N N 0.382  -5.420 23.178 3.082  -0.278 -0.478 C6  A1IRL 6  
A1IRL C10 C7  C  0 1 N N N N N N 3.459  -6.170 26.271 -0.316 -2.363 1.750  C10 A1IRL 7  
A1IRL C11 C8  C  0 1 N N N N N N 5.621  -4.930 26.063 -2.023 -3.084 0.074  C11 A1IRL 8  
A1IRL C12 C9  C  0 1 N N N N N N 5.279  -4.632 22.091 -2.909 -0.320 -0.321 C12 A1IRL 9  
A1IRL C13 C10 C  0 1 N N R N N N 5.997  -3.409 21.520 -4.008 0.528  0.265  C13 A1IRL 10 
A1IRL C14 C11 C  0 1 N N N N N N 7.297  -4.014 20.968 -4.052 1.876  -0.457 C14 A1IRL 11 
A1IRL C15 C12 C  0 1 N N N N N N 8.124  -4.840 21.950 -2.790 2.674  -0.125 C15 A1IRL 12 
A1IRL C16 C13 C  0 1 N N N N N N 8.604  -4.006 23.116 -2.743 3.937  -0.987 C16 A1IRL 13 
A1IRL C17 C14 C  0 1 N N N N N N 9.311  -5.463 21.192 -2.809 3.066  1.354  C17 A1IRL 14 
A1IRL C7  C15 C  0 1 N N N N N N 2.844  -5.784 23.621 0.738  -0.438 -0.101 C7  A1IRL 15 
A1IRL C8  C16 C  0 1 N N R N N N 3.937  -4.843 24.129 -0.595 -1.083 -0.378 C8  A1IRL 16 
A1IRL C9  C17 C  0 1 N N N N N N 4.143  -4.943 25.661 -0.631 -2.475 0.257  C9  A1IRL 17 
A1IRL N1  N1  N  0 1 N N N N N N 1.735  -5.082 23.348 1.839  -0.859 -0.754 N1  A1IRL 18 
A1IRL N2  N2  N  0 1 N N N N N N 5.184  -4.647 23.424 -1.664 -0.259 0.192  N2  A1IRL 19 
A1IRL O1  O1  O  0 1 N N N N N N 2.958  -7.013 23.626 0.821  0.459  0.711  O1  A1IRL 20 
A1IRL O2  O2  O  0 1 N N N N N N 4.013  -1.706 21.073 -5.519 -1.794 0.711  O2  A1IRL 21 
A1IRL O3  O3  O  0 1 N N N N N N 6.209  -1.222 19.909 -6.763 0.520  0.798  O3  A1IRL 22 
A1IRL O4  O4  O  0 1 N N N N N N 4.723  -3.130 19.159 -5.924 -0.440 -1.380 O4  A1IRL 23 
A1IRL O5  O5  O  0 1 N N N N N N 4.934  -5.569 21.374 -3.144 -1.057 -1.255 O5  A1IRL 24 
A1IRL P1  P1  P  0 1 N N N N N N 5.209  -2.323 20.317 -5.607 -0.324 0.061  P1  A1IRL 25 
A1IRL CL1 CL1 CL 0 0 N N N N N N -4.086 -5.700 22.718 7.082  1.596  0.404  CL1 A1IRL 26 
A1IRL CL2 CL2 CL 0 0 N N N N N N -2.616 -2.906 22.441 6.895  -1.454 -0.220 CL2 A1IRL 27 
A1IRL H1  H1  H  0 1 N N N N N N 0.328  -7.551 23.401 2.277  1.689  -0.201 H1  A1IRL 28 
A1IRL H2  H2  H  0 1 N N N N N N -2.116 -7.692 23.132 4.463  2.708  0.283  H2  A1IRL 29 
A1IRL H3  H3  H  0 1 N N N N N N 0.131  -3.305 22.905 4.167  -2.113 -0.705 H3  A1IRL 30 
A1IRL H10 H4  H  0 1 N N N N N N 3.638  -6.189 27.356 -1.058 -1.725 2.231  H10 A1IRL 31 
A1IRL H9  H5  H  0 1 N N N N N N 2.377  -6.120 26.079 -0.342 -3.354 2.202  H9  A1IRL 32 
A1IRL H8  H6  H  0 1 N N N N N N 3.870  -7.083 25.816 0.675  -1.929 1.881  H8  A1IRL 33 
A1IRL H12 H7  H  0 1 N N N N N N 5.705  -5.003 27.157 -2.261 -3.133 -0.989 H12 A1IRL 34 
A1IRL H13 H8  H  0 1 N N N N N N 6.135  -5.784 25.598 -2.038 -4.088 0.496  H13 A1IRL 35 
A1IRL H11 H9  H  0 1 N N N N N N 6.085  -3.993 25.722 -2.760 -2.464 0.583  H11 A1IRL 36 
A1IRL H14 H10 H  0 1 N N N N N N 6.265  -2.754 22.362 -3.816 0.690  1.326  H14 A1IRL 37 
A1IRL H16 H11 H  0 1 N N N N N N 7.032  -4.665 20.122 -4.105 1.711  -1.533 H16 A1IRL 38 
A1IRL H15 H12 H  0 1 N N N N N N 7.928  -3.186 20.611 -4.931 2.434  -0.131 H15 A1IRL 39 
A1IRL H17 H13 H  0 1 N N N N N N 7.494  -5.655 22.336 -1.910 2.063  -0.328 H17 A1IRL 40 
A1IRL H18 H14 H  0 1 N N N N N N 9.194  -4.635 23.799 -3.623 4.548  -0.784 H18 A1IRL 41 
A1IRL H20 H15 H  0 1 N N N N N N 9.230  -3.182 22.744 -1.844 4.506  -0.751 H20 A1IRL 42 
A1IRL H19 H16 H  0 1 N N N N N N 7.737  -3.594 23.654 -2.730 3.658  -2.040 H19 A1IRL 43 
A1IRL H22 H17 H  0 1 N N N N N N 9.917  -6.062 21.888 -3.738 3.590  1.579  H22 A1IRL 44 
A1IRL H21 H18 H  0 1 N N N N N N 8.933  -6.109 20.386 -2.738 2.169  1.969  H21 A1IRL 45 
A1IRL H23 H19 H  0 1 N N N N N N 9.931  -4.663 20.761 -1.963 3.720  1.567  H23 A1IRL 46 
A1IRL H5  H20 H  0 1 N N N N N N 3.452  -3.861 24.033 -0.740 -1.171 -1.455 H5  A1IRL 47 
A1IRL H7  H21 H  0 1 N N N N N N 3.676  -4.053 26.108 0.111  -3.112 -0.224 H7  A1IRL 48 
A1IRL H4  H22 H  0 1 N N N N N N 1.909  -4.103 23.242 1.770  -1.565 -1.416 H4  A1IRL 49 
A1IRL H6  H23 H  0 1 N N N N N N 6.017  -4.516 23.961 -1.476 0.331  0.939  H6  A1IRL 50 
A1IRL H24 H24 H  0 1 N N N N N N 3.203  -1.964 20.649 -4.842 -2.359 0.314  H24 A1IRL 51 
A1IRL H25 H25 H  0 1 N N N N N N 6.345  -1.250 18.969 -6.925 1.390  0.407  H25 A1IRL 52 
# 
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 
A1IRL O4  P1  DOUB N N 1  
A1IRL O3  P1  SING N N 2  
A1IRL P1  O2  SING N N 3  
A1IRL P1  C13 SING N N 4  
A1IRL C14 C13 SING N N 5  
A1IRL C14 C15 SING N N 6  
A1IRL C17 C15 SING N N 7  
A1IRL O5  C12 DOUB N N 8  
A1IRL C13 C12 SING N N 9  
A1IRL C15 C16 SING N N 10 
A1IRL C12 N2  SING N N 11 
A1IRL CL2 C4  SING N N 12 
A1IRL CL1 C3  SING N N 13 
A1IRL C4  C3  DOUB Y N 14 
A1IRL C4  C5  SING Y N 15 
A1IRL C3  C2  SING Y N 16 
A1IRL C5  C6  DOUB Y N 17 
A1IRL C2  C1  DOUB Y N 18 
A1IRL C6  C1  SING Y N 19 
A1IRL C6  N1  SING N N 20 
A1IRL N1  C7  SING N N 21 
A1IRL N2  C8  SING N N 22 
A1IRL C7  O1  DOUB N N 23 
A1IRL C7  C8  SING N N 24 
A1IRL C8  C9  SING N N 25 
A1IRL C9  C11 SING N N 26 
A1IRL C9  C10 SING N N 27 
A1IRL C1  H1  SING N N 28 
A1IRL C2  H2  SING N N 29 
A1IRL C5  H3  SING N N 30 
A1IRL C10 H10 SING N N 31 
A1IRL C10 H9  SING N N 32 
A1IRL C10 H8  SING N N 33 
A1IRL C11 H12 SING N N 34 
A1IRL C11 H13 SING N N 35 
A1IRL C11 H11 SING N N 36 
A1IRL C13 H14 SING N N 37 
A1IRL C14 H16 SING N N 38 
A1IRL C14 H15 SING N N 39 
A1IRL C15 H17 SING N N 40 
A1IRL C16 H18 SING N N 41 
A1IRL C16 H20 SING N N 42 
A1IRL C16 H19 SING N N 43 
A1IRL C17 H22 SING N N 44 
A1IRL C17 H21 SING N N 45 
A1IRL C17 H23 SING N N 46 
A1IRL C8  H5  SING N N 47 
A1IRL C9  H7  SING N N 48 
A1IRL N1  H4  SING N N 49 
A1IRL N2  H6  SING N N 50 
A1IRL O2  H24 SING N N 51 
A1IRL O3  H25 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 
A1IRL InChI            InChI                1.06  "InChI=1S/C17H25Cl2N2O5P/c1-9(2)7-14(27(24,25)26)16(22)21-15(10(3)4)17(23)20-11-5-6-12(18)13(19)8-11/h5-6,8-10,14-15H,7H2,1-4H3,(H,20,23)(H,21,22)(H2,24,25,26)/t14-,15-/m1/s1" 
A1IRL InChIKey         InChI                1.06  MGOFXJKMSWJECR-HUUCEWRRSA-N                                                                                                                                                     
A1IRL SMILES_CANONICAL CACTVS               3.385 "CC(C)C[C@H](C(=O)N[C@H](C(C)C)C(=O)Nc1ccc(Cl)c(Cl)c1)[P](O)(O)=O"                                                                                                              
A1IRL SMILES           CACTVS               3.385 "CC(C)C[CH](C(=O)N[CH](C(C)C)C(=O)Nc1ccc(Cl)c(Cl)c1)[P](O)(O)=O"                                                                                                                
A1IRL SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CC(C)C[C@H](C(=O)N[C@H](C(C)C)C(=O)Nc1ccc(c(c1)Cl)Cl)P(=O)(O)O"                                                                                                                
A1IRL SMILES           "OpenEye OEToolkits" 2.0.7 "CC(C)CC(C(=O)NC(C(C)C)C(=O)Nc1ccc(c(c1)Cl)Cl)P(=O)(O)O"                                                                                                                        
# 
_pdbx_chem_comp_identifier.comp_id           A1IRL 
_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~{R})-1-[[(2~{R})-1-[(3,4-dichlorophenyl)amino]-3-methyl-1-oxidanylidene-butan-2-yl]amino]-4-methyl-1-oxidanylidene-pentan-2-yl]phosphonic 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 
A1IRL "Create component" 2024-10-09 PDBE 
A1IRL "Initial release"  2025-06-18 RCSB 
# 
