data_A1IOP
# 
_chem_comp.id                                    A1IOP 
_chem_comp.name                                  "(3~{S})-~{N}-ethyl-3-[[9-ethyl-2-[[(2~{R},3~{S})-2-oxidanylpentan-3-yl]amino]purin-6-yl]amino]pyrrolidine-1-sulfonamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C18 H32 N8 O3 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-09-13 
_chem_comp.pdbx_modified_date                    2025-09-05 
_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                        440.563 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1IOP 
_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        9GP3 
_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 
A1IOP C1  C1  C 0 1 N N N N N N 18.416 29.521 70.443 3.455  -2.527 -1.455 C1  A1IOP 1  
A1IOP C2  C2  C 0 1 N N S N N N 17.470 29.472 69.252 3.553  -2.189 0.034  C2  A1IOP 2  
A1IOP C3  C3  C 0 1 N N R N N N 18.130 30.002 67.969 4.666  -3.023 0.674  C3  A1IOP 3  
A1IOP N6  N1  N 0 1 N N N N N N 15.569 21.897 69.573 -3.334 -1.396 0.220  N6  A1IOP 4  
A1IOP C7  C4  C 0 1 Y N N N N N 13.633 27.000 67.061 0.840  1.971  0.170  C7  A1IOP 5  
A1IOP C8  C5  C 0 1 Y N N N N N 14.149 28.282 67.017 2.177  2.371  0.329  C8  A1IOP 6  
A1IOP C9  C6  C 0 1 Y N N N N N 12.376 28.107 65.760 0.848  4.131  0.367  C9  A1IOP 7  
A1IOP C10 C7  C 0 1 N N N N N N 13.470 30.421 65.804 3.311  4.612  0.638  C10 A1IOP 8  
A1IOP C11 C8  C 0 1 N N N N N N 13.282 31.340 66.997 3.921  4.948  -0.725 C11 A1IOP 9  
A1IOP C12 C9  C 0 1 N N S N N N 14.457 23.874 69.042 -0.997 -1.281 -0.298 C12 A1IOP 10 
A1IOP C13 C10 C 0 1 N N N N N N 13.420 22.877 69.561 -1.141 -1.975 1.084  C13 A1IOP 11 
A1IOP C14 C11 C 0 1 N N N N N N 14.286 21.874 70.315 -2.608 -1.686 1.465  C14 A1IOP 12 
A1IOP C15 C12 C 0 1 N N N N N N 15.548 22.946 68.530 -2.398 -1.522 -0.912 C15 A1IOP 13 
A1IOP C16 C13 C 0 1 N N N N N N 17.489 23.282 71.921 -4.459 1.490  -0.831 C16 A1IOP 14 
A1IOP O2  O1  O 0 1 N N N N N N 17.677 20.607 69.183 -5.344 -1.344 -1.211 O2  A1IOP 15 
A1IOP S   S1  S 0 1 N N N N N N 16.952 21.311 70.192 -4.938 -1.001 0.107  S   A1IOP 16 
A1IOP O1  O2  O 0 1 N N N N N N 16.603 20.654 71.409 -5.562 -1.521 1.273  O1  A1IOP 17 
A1IOP N7  N2  N 0 1 N N N N N N 17.809 22.612 70.650 -5.045 0.648  0.215  N7  A1IOP 18 
A1IOP C17 C14 C 0 1 N N N N N N 18.219 24.569 72.029 -5.004 2.914  -0.704 C17 A1IOP 19 
A1IOP N5  N3  N 0 1 N N N N N N 13.937 24.782 68.022 -0.731 0.151  -0.141 N5  A1IOP 20 
A1IOP C6  C15 C 0 1 Y N N N N N 14.322 26.073 67.878 0.568  0.600  0.019  C6  A1IOP 21 
A1IOP N1  N4  N 0 1 Y N N N N N 15.413 26.498 68.546 1.584  -0.255 0.033  N1  A1IOP 22 
A1IOP N4  N5  N 0 1 Y N N N N N 12.507 26.901 66.258 0.081  3.094  0.199  N4  A1IOP 23 
A1IOP N3  N6  N 0 1 Y N N N N N 13.331 28.990 66.175 2.151  3.737  0.452  N3  A1IOP 24 
A1IOP N2  N7  N 0 1 Y N N N N N 15.227 28.729 67.668 3.133  1.447  0.331  N2  A1IOP 25 
A1IOP C5  C16 C 0 1 Y N N N N N 15.812 27.776 68.418 2.833  0.167  0.185  C5  A1IOP 26 
A1IOP N   N8  N 0 1 N N N N N N 16.917 28.123 69.120 3.858  -0.765 0.193  N   A1IOP 27 
A1IOP O   O3  O 0 1 N N N N N N 17.144 30.646 67.162 5.887  -2.815 -0.039 O   A1IOP 28 
A1IOP C4  C17 C 0 1 N N N N N N 18.850 28.947 67.155 4.289  -4.505 0.619  C4  A1IOP 29 
A1IOP C   C18 C 0 1 N N N N N N 17.833 28.894 71.706 2.264  -1.788 -2.068 C   A1IOP 30 
A1IOP H6  H1  H 0 1 N N N N N N 18.656 30.573 70.655 4.372  -2.220 -1.958 H6  A1IOP 31 
A1IOP H7  H2  H 0 1 N N N N N N 19.337 28.981 70.179 3.317  -3.602 -1.575 H7  A1IOP 32 
A1IOP H   H3  H 0 1 N N N N N N 16.635 30.151 69.480 2.605  -2.415 0.521  H   A1IOP 33 
A1IOP H1  H4  H 0 1 N N N N N N 18.877 30.750 68.273 4.796  -2.719 1.713  H1  A1IOP 34 
A1IOP H13 H5  H 0 1 N N N N N N 11.582 28.378 65.081 0.504  5.153  0.427  H13 A1IOP 35 
A1IOP H14 H6  H 0 1 N N N N N N 14.474 30.583 65.386 4.054  4.105  1.254  H14 A1IOP 36 
A1IOP H15 H7  H 0 1 N N N N N N 12.713 30.666 65.045 2.997  5.532  1.132  H15 A1IOP 37 
A1IOP H16 H8  H 0 1 N N N N N N 13.393 32.386 66.676 4.784  5.599  -0.586 H16 A1IOP 38 
A1IOP H17 H9  H 0 1 N N N N N N 12.277 31.191 67.420 4.235  4.028  -1.218 H17 A1IOP 39 
A1IOP H18 H10 H 0 1 N N N N N N 14.039 31.109 67.761 3.178  5.455  -1.340 H18 A1IOP 40 
A1IOP H2  H11 H 0 1 N N N N N N 14.849 24.453 69.891 -0.220 -1.758 -0.895 H2  A1IOP 41 
A1IOP H20 H12 H 0 1 N N N N N N 12.699 23.365 70.233 -0.971 -3.048 0.997  H20 A1IOP 42 
A1IOP H21 H13 H 0 1 N N N N N N 12.881 22.395 68.732 -0.459 -1.533 1.811  H21 A1IOP 43 
A1IOP H22 H14 H 0 1 N N N N N N 14.430 22.187 71.360 -2.655 -0.823 2.131  H22 A1IOP 44 
A1IOP H23 H15 H 0 1 N N N N N N 13.836 20.870 70.291 -3.043 -2.557 1.954  H23 A1IOP 45 
A1IOP H24 H16 H 0 1 N N N N N N 16.516 23.464 68.464 -2.456 -2.521 -1.345 H24 A1IOP 46 
A1IOP H25 H17 H 0 1 N N N N N N 15.288 22.527 67.546 -2.615 -0.767 -1.668 H25 A1IOP 47 
A1IOP H28 H18 H 0 1 N N N N N N 16.407 23.475 71.966 -3.375 1.505  -0.721 H28 A1IOP 48 
A1IOP H27 H19 H 0 1 N N N N N N 17.780 22.630 72.757 -4.720 1.088  -1.810 H27 A1IOP 49 
A1IOP H26 H20 H 0 1 N N N N N N 18.765 22.325 70.706 -5.496 1.056  0.970  H26 A1IOP 50 
A1IOP H30 H21 H 0 1 N N N N N N 17.968 25.055 72.984 -6.088 2.900  -0.814 H30 A1IOP 51 
A1IOP H31 H22 H 0 1 N N N N N N 19.302 24.381 71.987 -4.744 3.317  0.275  H31 A1IOP 52 
A1IOP H29 H23 H 0 1 N N N N N N 17.929 25.226 71.196 -4.568 3.541  -1.482 H29 A1IOP 53 
A1IOP H19 H24 H 0 1 N N N N N N 12.948 24.811 68.166 -1.466 0.784  -0.150 H19 A1IOP 54 
A1IOP H12 H25 H 0 1 N N N N N N 17.657 27.575 68.730 4.777  -0.475 0.303  H12 A1IOP 55 
A1IOP H11 H26 H 0 1 N N N N N N 17.549 30.975 66.368 5.844  -3.065 -0.973 H11 A1IOP 56 
A1IOP H8  H27 H 0 1 N N N N N N 19.290 29.411 66.260 4.159  -4.808 -0.420 H8  A1IOP 57 
A1IOP H10 H28 H 0 1 N N N N N N 19.647 28.495 67.764 5.081  -5.098 1.074  H10 A1IOP 58 
A1IOP H9  H29 H 0 1 N N N N N N 18.135 28.168 66.851 3.358  -4.663 1.163  H9  A1IOP 59 
A1IOP H3  H30 H 0 1 N N N N N N 18.566 28.964 72.523 2.194  -2.029 -3.128 H3  A1IOP 60 
A1IOP H4  H31 H 0 1 N N N N N N 16.915 29.429 71.991 1.347  -2.095 -1.564 H4  A1IOP 61 
A1IOP H5  H32 H 0 1 N N N N N N 17.597 27.837 71.515 2.402  -0.714 -1.947 H5  A1IOP 62 
# 
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 
A1IOP C   C1  SING N N 1  
A1IOP C1  C2  SING N N 2  
A1IOP C3  C2  SING N N 3  
A1IOP C4  C3  SING N N 4  
A1IOP O   C3  SING N N 5  
A1IOP C2  N   SING N N 6  
A1IOP N   C5  SING N N 7  
A1IOP C5  N1  DOUB Y N 8  
A1IOP N1  C6  SING Y N 9  
A1IOP C7  C6  DOUB Y N 10 
A1IOP C7  C8  SING Y N 11 
A1IOP N2  C8  DOUB Y N 12 
A1IOP C5  N2  SING Y N 13 
A1IOP C8  N3  SING Y N 14 
A1IOP N3  C9  SING Y N 15 
A1IOP C9  N4  DOUB Y N 16 
A1IOP N4  C7  SING Y N 17 
A1IOP C10 N3  SING N N 18 
A1IOP C11 C10 SING N N 19 
A1IOP C6  N5  SING N N 20 
A1IOP N5  C12 SING N N 21 
A1IOP C12 C13 SING N N 22 
A1IOP C13 C14 SING N N 23 
A1IOP C14 N6  SING N N 24 
A1IOP C15 N6  SING N N 25 
A1IOP C12 C15 SING N N 26 
A1IOP N6  S   SING N N 27 
A1IOP O1  S   DOUB N N 28 
A1IOP S   O2  DOUB N N 29 
A1IOP N7  S   SING N N 30 
A1IOP C16 N7  SING N N 31 
A1IOP C17 C16 SING N N 32 
A1IOP C1  H6  SING N N 33 
A1IOP C1  H7  SING N N 34 
A1IOP C2  H   SING N N 35 
A1IOP C3  H1  SING N N 36 
A1IOP C9  H13 SING N N 37 
A1IOP C10 H14 SING N N 38 
A1IOP C10 H15 SING N N 39 
A1IOP C11 H16 SING N N 40 
A1IOP C11 H17 SING N N 41 
A1IOP C11 H18 SING N N 42 
A1IOP C12 H2  SING N N 43 
A1IOP C13 H20 SING N N 44 
A1IOP C13 H21 SING N N 45 
A1IOP C14 H22 SING N N 46 
A1IOP C14 H23 SING N N 47 
A1IOP C15 H24 SING N N 48 
A1IOP C15 H25 SING N N 49 
A1IOP C16 H28 SING N N 50 
A1IOP C16 H27 SING N N 51 
A1IOP N7  H26 SING N N 52 
A1IOP C17 H30 SING N N 53 
A1IOP C17 H31 SING N N 54 
A1IOP C17 H29 SING N N 55 
A1IOP N5  H19 SING N N 56 
A1IOP N   H12 SING N N 57 
A1IOP O   H11 SING N N 58 
A1IOP C4  H8  SING N N 59 
A1IOP C4  H10 SING N N 60 
A1IOP C4  H9  SING N N 61 
A1IOP C   H3  SING N N 62 
A1IOP C   H4  SING N N 63 
A1IOP C   H5  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 
A1IOP InChI            InChI                1.06  "InChI=1S/C18H32N8O3S/c1-5-14(12(4)27)22-18-23-16(15-17(24-18)25(7-3)11-19-15)21-13-8-9-26(10-13)30(28,29)20-6-2/h11-14,20,27H,5-10H2,1-4H3,(H2,21,22,23,24)" 
A1IOP InChIKey         InChI                1.06  ROGNUCVYDNPNJI-UHFFFAOYSA-N                                                                                                                                   
A1IOP SMILES_CANONICAL CACTVS               3.385 "CCN[S](=O)(=O)N1CC[C@@H](C1)Nc2nc(N[C@@H](CC)[C@@H](C)O)nc3n(CC)cnc23"                                                                                       
A1IOP SMILES           CACTVS               3.385 "CCN[S](=O)(=O)N1CC[CH](C1)Nc2nc(N[CH](CC)[CH](C)O)nc3n(CC)cnc23"                                                                                             
A1IOP SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CC[C@@H]([C@@H](C)O)Nc1nc(c2c(n1)n(cn2)CC)N[C@H]3CCN(C3)S(=O)(=O)NCC"                                                                                        
A1IOP SMILES           "OpenEye OEToolkits" 2.0.7 "CCC(C(C)O)Nc1nc(c2c(n1)n(cn2)CC)NC3CCN(C3)S(=O)(=O)NCC"                                                                                                      
# 
_pdbx_chem_comp_identifier.comp_id           A1IOP 
_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        "(3~{S})-~{N}-ethyl-3-[[9-ethyl-2-[[(2~{R},3~{S})-2-oxidanylpentan-3-yl]amino]purin-6-yl]amino]pyrrolidine-1-sulfonamide" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1IOP "Create component" 2024-09-13 PDBE 
A1IOP "Initial release"  2025-09-10 RCSB 
# 
