data_A1IRK
# 
_chem_comp.id                                    A1IRK 
_chem_comp.name                                  "(2~{R})-2-(2-methylpropyl)-~{N}-[4-[[4-[(2-methylpropylsulfonylamino)methyl]-1,2,3-triazol-1-yl]methyl]phenyl]-~{N}'-oxidanyl-propanediamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C21 H32 N6 O5 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                    2025-06-13 
_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                        480.581 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1IRK 
_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        9H0X 
_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 
A1IRK C1  C1  C 0 1 Y N N N N N -12.821 5.027  -5.794  -1.612  -1.245 -1.050 C1  A1IRK 1  
A1IRK C2  C2  C 0 1 Y N N N N N -12.697 5.648  -7.022  -2.808  -0.787 -0.535 C2  A1IRK 2  
A1IRK C3  C3  C 0 1 Y N N N N N -11.550 6.377  -7.320  -3.095  -0.964 0.812  C3  A1IRK 3  
A1IRK C4  C4  C 0 1 Y N N N N N -10.578 6.515  -6.342  -2.178  -1.602 1.637  C4  A1IRK 4  
A1IRK C5  C5  C 0 1 Y N N N N N -10.739 5.932  -5.100  -0.984  -2.058 1.115  C5  A1IRK 5  
A1IRK C6  C6  C 0 1 Y N N N N N -11.868 5.188  -4.811  -0.700  -1.880 -0.226 C6  A1IRK 6  
A1IRK C8  C7  C 0 1 N N R N N N -11.640 8.366  -10.556 -6.704  0.064  1.104  C8  A1IRK 7  
A1IRK C9  C8  C 0 1 N N N N N N -11.808 9.842  -10.078 -7.804  -0.146 0.095  C9  A1IRK 8  
A1IRK C10 C9  C 0 1 N N N N N N -12.069 4.583  -3.443  0.601   -2.385 -0.793 C10 A1IRK 9  
A1IRK C11 C10 C 0 1 Y N N N N N -10.825 2.407  -3.797  2.825   -1.451 -0.097 C11 A1IRK 10 
A1IRK C12 C11 C 0 1 Y N N N N N -9.735  1.874  -3.169  3.434   -0.251 -0.241 C12 A1IRK 11 
A1IRK C13 C12 C 0 1 N N N N N N -8.992  0.604  -3.434  4.805   0.130  0.256  C13 A1IRK 12 
A1IRK C14 C13 C 0 1 N N N N N N -12.331 8.189  -11.924 -6.484  1.564  1.314  C14 A1IRK 13 
A1IRK C15 C14 C 0 1 N N N N N N -12.231 6.788  -12.526 -5.887  2.175  0.044  C15 A1IRK 14 
A1IRK C16 C15 C 0 1 N N N N N N -10.807 6.384  -12.864 -6.930  2.144  -1.075 C16 A1IRK 15 
A1IRK C17 C16 C 0 1 N N N N N N -13.079 6.674  -13.774 -5.477  3.623  0.319  C17 A1IRK 16 
A1IRK C18 C17 C 0 1 N N N N N N -6.893  3.072  -5.225  8.052   -0.230 0.717  C18 A1IRK 17 
A1IRK C19 C18 C 0 1 N N N N N N -7.042  3.062  -6.747  9.465   0.314  0.937  C19 A1IRK 18 
A1IRK C20 C19 C 0 1 N N N N N N -8.094  4.074  -7.185  9.387   1.787  1.345  C20 A1IRK 19 
A1IRK C21 C20 C 0 1 N N N N N N -5.705  3.322  -7.419  10.153  -0.486 2.045  C21 A1IRK 20 
A1IRK C7  C21 C 0 1 N N N N N N -12.206 7.449  -9.480  -5.431  -0.563 0.597  C7  A1IRK 21 
A1IRK N1  N1  N 0 1 N N N N N N -11.317 7.002  -8.560  -4.306  -0.500 1.337  N1  A1IRK 22 
A1IRK N2  N2  N 0 1 N N N N N N -10.843 10.678 -10.442 -9.040  0.331  0.338  N2  A1IRK 23 
A1IRK N3  N3  N 0 1 Y N N N N N -11.057 3.568  -3.163  1.617   -1.334 -0.696 N3  A1IRK 24 
A1IRK N4  N4  N 0 1 Y N N N N N -10.167 3.762  -2.177  1.513   -0.140 -1.167 N4  A1IRK 25 
A1IRK N5  N5  N 0 1 Y N N N N N -9.358  2.730  -2.184  2.581   0.531  -0.912 N5  A1IRK 26 
A1IRK N6  N6  N 0 1 N N N N N N -8.071  0.662  -4.567  5.784   -0.058 -0.818 N6  A1IRK 27 
A1IRK O1  O1  O 0 1 N N N N N N -10.977 12.030 -10.121 -10.045 0.231  -0.654 O1  A1IRK 28 
A1IRK O2  O2  O 0 1 N N N N N N -6.335  1.669  -3.106  7.037   1.981  -0.378 O2  A1IRK 29 
A1IRK O3  O3  O 0 1 N N N N N N -5.706  0.744  -5.310  7.939   0.255  -1.904 O3  A1IRK 30 
A1IRK O4  O4  O 0 1 N N N N N N -13.419 7.223  -9.414  -5.418  -1.126 -0.477 O4  A1IRK 31 
A1IRK O5  O5  O 0 1 N N N N N N -12.811 10.227 -9.462  -7.576  -0.744 -0.935 O5  A1IRK 32 
A1IRK S1  S1  S 0 1 N N N N N N -6.631  1.471  -4.493  7.290   0.619  -0.693 S1  A1IRK 33 
A1IRK H3  H1  H 0 1 N N N N N N -13.681 4.403  -5.600  -1.389  -1.112 -2.099 H3  A1IRK 34 
A1IRK H4  H2  H 0 1 N N N N N N -13.490 5.568  -7.750  -3.519  -0.290 -1.179 H4  A1IRK 35 
A1IRK H5  H3  H 0 1 N N N N N N -9.685  7.084  -6.553  -2.399  -1.741 2.685  H5  A1IRK 36 
A1IRK H6  H4  H 0 1 N N N N N N -9.975  6.059  -4.347  -0.270  -2.554 1.757  H6  A1IRK 37 
A1IRK H1  H5  H 0 1 N N N N N N -10.566 8.158  -10.674 -6.985  -0.398 2.050  H1  A1IRK 38 
A1IRK H10 H6  H 0 1 N N N N N N -12.000 5.377  -2.685  0.929   -3.259 -0.229 H10 A1IRK 39 
A1IRK H9  H7  H 0 1 N N N N N N -13.065 4.119  -3.398  0.461   -2.659 -1.839 H9  A1IRK 40 
A1IRK H11 H8  H 0 1 N N N N N N -11.379 1.986  -4.623  3.224   -2.326 0.393  H11 A1IRK 41 
A1IRK H12 H9  H 0 1 N N N N N N -9.728  -0.189 -3.631  4.802   1.174  0.567  H12 A1IRK 42 
A1IRK H13 H10 H 0 1 N N N N N N -8.413  0.351  -2.534  5.071   -0.501 1.105  H13 A1IRK 43 
A1IRK H16 H11 H 0 1 N N N N N N -11.873 8.897  -12.631 -7.438  2.043  1.534  H16 A1IRK 44 
A1IRK H15 H12 H 0 1 N N N N N N -13.397 8.431  -11.801 -5.799  1.718  2.147  H15 A1IRK 45 
A1IRK H17 H13 H 0 1 N N N N N N -12.619 6.074  -11.785 -5.012  1.600  -0.259 H17 A1IRK 46 
A1IRK H18 H14 H 0 1 N N N N N N -10.180 6.463  -11.964 -7.886  2.498  -0.691 H18 A1IRK 47 
A1IRK H19 H15 H 0 1 N N N N N N -10.797 5.346  -13.228 -6.605  2.788  -1.892 H19 A1IRK 48 
A1IRK H20 H16 H 0 1 N N N N N N -10.413 7.050  -13.645 -7.041  1.123  -1.440 H20 A1IRK 49 
A1IRK H23 H17 H 0 1 N N N N N N -14.114 6.964  -13.542 -4.735  3.645  1.116  H23 A1IRK 50 
A1IRK H21 H18 H 0 1 N N N N N N -12.677 7.340  -14.552 -5.052  4.058  -0.586 H21 A1IRK 51 
A1IRK H22 H19 H 0 1 N N N N N N -13.062 5.635  -14.135 -6.353  4.197  0.622  H22 A1IRK 52 
A1IRK H25 H20 H 0 1 N N N N N N -6.035  3.710  -4.969  8.102   -1.299 0.514  H25 A1IRK 53 
A1IRK H24 H21 H 0 1 N N N N N N -7.810  3.500  -4.794  7.453   -0.057 1.612  H24 A1IRK 54 
A1IRK H26 H22 H 0 1 N N N N N N -7.386  2.061  -7.047  10.037  0.223  0.014  H26 A1IRK 55 
A1IRK H28 H23 H 0 1 N N N N N N -9.046  3.856  -6.680  8.814   1.879  2.268  H28 A1IRK 56 
A1IRK H27 H24 H 0 1 N N N N N N -7.761  5.088  -6.917  10.393  2.175  1.501  H27 A1IRK 57 
A1IRK H29 H25 H 0 1 N N N N N N -8.234  4.010  -8.274  8.897   2.357  0.555  H29 A1IRK 58 
A1IRK H30 H26 H 0 1 N N N N N N -4.972  2.575  -7.080  10.208  -1.535 1.755  H30 A1IRK 59 
A1IRK H32 H27 H 0 1 N N N N N N -5.823  3.251  -8.510  11.159  -0.098 2.202  H32 A1IRK 60 
A1IRK H31 H28 H 0 1 N N N N N N -5.351  4.329  -7.153  9.580   -0.394 2.968  H31 A1IRK 61 
A1IRK H7  H29 H 0 1 N N N N N N -10.355 7.136  -8.796  -4.337  -0.132 2.235  H7  A1IRK 62 
A1IRK H8  H30 H 0 1 N N N N N N -10.038 10.347 -10.935 -9.242  0.743  1.193  H8  A1IRK 63 
A1IRK H14 H31 H 0 1 N N N N N N -8.583  1.072  -5.322  5.549   -0.579 -1.602 H14 A1IRK 64 
A1IRK H2  H32 H 0 1 N N N N N N -11.794 12.166 -9.655  -10.899 0.600  -0.389 H2  A1IRK 65 
# 
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 
A1IRK C17 C15 SING N N 1  
A1IRK C16 C15 SING N N 2  
A1IRK C15 C14 SING N N 3  
A1IRK C14 C8  SING N N 4  
A1IRK C8  C9  SING N N 5  
A1IRK C8  C7  SING N N 6  
A1IRK N2  O1  SING N N 7  
A1IRK N2  C9  SING N N 8  
A1IRK C9  O5  DOUB N N 9  
A1IRK C7  O4  DOUB N N 10 
A1IRK C7  N1  SING N N 11 
A1IRK N1  C3  SING N N 12 
A1IRK C21 C19 SING N N 13 
A1IRK C3  C2  DOUB Y N 14 
A1IRK C3  C4  SING Y N 15 
A1IRK C20 C19 SING N N 16 
A1IRK C2  C1  SING Y N 17 
A1IRK C19 C18 SING N N 18 
A1IRK C4  C5  DOUB Y N 19 
A1IRK C1  C6  DOUB Y N 20 
A1IRK O3  S1  DOUB N N 21 
A1IRK C18 S1  SING N N 22 
A1IRK C5  C6  SING Y N 23 
A1IRK C6  C10 SING N N 24 
A1IRK N6  S1  SING N N 25 
A1IRK N6  C13 SING N N 26 
A1IRK S1  O2  DOUB N N 27 
A1IRK C11 C12 DOUB Y N 28 
A1IRK C11 N3  SING Y N 29 
A1IRK C10 N3  SING N N 30 
A1IRK C13 C12 SING N N 31 
A1IRK C12 N5  SING Y N 32 
A1IRK N3  N4  SING Y N 33 
A1IRK N5  N4  DOUB Y N 34 
A1IRK C1  H3  SING N N 35 
A1IRK C2  H4  SING N N 36 
A1IRK C4  H5  SING N N 37 
A1IRK C5  H6  SING N N 38 
A1IRK C8  H1  SING N N 39 
A1IRK C10 H10 SING N N 40 
A1IRK C10 H9  SING N N 41 
A1IRK C11 H11 SING N N 42 
A1IRK C13 H12 SING N N 43 
A1IRK C13 H13 SING N N 44 
A1IRK C14 H16 SING N N 45 
A1IRK C14 H15 SING N N 46 
A1IRK C15 H17 SING N N 47 
A1IRK C16 H18 SING N N 48 
A1IRK C16 H19 SING N N 49 
A1IRK C16 H20 SING N N 50 
A1IRK C17 H23 SING N N 51 
A1IRK C17 H21 SING N N 52 
A1IRK C17 H22 SING N N 53 
A1IRK C18 H25 SING N N 54 
A1IRK C18 H24 SING N N 55 
A1IRK C19 H26 SING N N 56 
A1IRK C20 H28 SING N N 57 
A1IRK C20 H27 SING N N 58 
A1IRK C20 H29 SING N N 59 
A1IRK C21 H30 SING N N 60 
A1IRK C21 H32 SING N N 61 
A1IRK C21 H31 SING N N 62 
A1IRK N1  H7  SING N N 63 
A1IRK N2  H8  SING N N 64 
A1IRK N6  H14 SING N N 65 
A1IRK O1  H2  SING N N 66 
# 
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 
A1IRK InChI            InChI                1.06  "InChI=1S/C21H32N6O5S/c1-14(2)9-19(21(29)25-30)20(28)23-17-7-5-16(6-8-17)11-27-12-18(24-26-27)10-22-33(31,32)13-15(3)4/h5-8,12,14-15,19,22,30H,9-11,13H2,1-4H3,(H,23,28)(H,25,29)/t19-/m1/s1" 
A1IRK InChIKey         InChI                1.06  NTQUMUSAQQXISN-LJQANCHMSA-N                                                                                                                                                                   
A1IRK SMILES_CANONICAL CACTVS               3.385 "CC(C)C[C@@H](C(=O)NO)C(=O)Nc1ccc(Cn2cc(CN[S](=O)(=O)CC(C)C)nn2)cc1"                                                                                                                          
A1IRK SMILES           CACTVS               3.385 "CC(C)C[CH](C(=O)NO)C(=O)Nc1ccc(Cn2cc(CN[S](=O)(=O)CC(C)C)nn2)cc1"                                                                                                                            
A1IRK SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CC(C)C[C@H](C(=O)Nc1ccc(cc1)Cn2cc(nn2)CNS(=O)(=O)CC(C)C)C(=O)NO"                                                                                                                             
A1IRK SMILES           "OpenEye OEToolkits" 2.0.7 "CC(C)CC(C(=O)Nc1ccc(cc1)Cn2cc(nn2)CNS(=O)(=O)CC(C)C)C(=O)NO"                                                                                                                                 
# 
_pdbx_chem_comp_identifier.comp_id           A1IRK 
_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})-2-(2-methylpropyl)-~{N}-[4-[[4-[(2-methylpropylsulfonylamino)methyl]-1,2,3-triazol-1-yl]methyl]phenyl]-~{N}'-oxidanyl-propanediamide" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1IRK "Create component" 2024-10-09 PDBE 
A1IRK "Initial release"  2025-06-18 RCSB 
# 
