data_A1IOI
# 
_chem_comp.id                                    A1IOI 
_chem_comp.name                                  "2-[(2~{S})-1-[9-ethyl-6-[(2-methyl-5-methylsulfonyl-pyrazol-3-yl)amino]purin-2-yl]-4,4-bis(fluoranyl)pyrrolidin-2-yl]propan-2-ol" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C19 H26 F2 N8 O3 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         "2-[(2S)-1-(9-ethyl-6-{[1-methyl-3-(methylsulfonyl)-1H-pyrazol-5-yl]amino}-9H-purin-2-yl)-4,4-difluoro-2-pyrrolidinyl]-2-propanol" 
_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                        484.523 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1IOI 
_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        9GOP 
_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 
A1IOI C1  C1  C 0 1 N N N N N N 14.126 31.026 66.933 0.155  4.525  0.908  C1  A1IOI 1  
A1IOI C2  C2  C 0 1 Y N N N N N 12.952 28.725 66.853 -1.603 3.195  -0.322 C2  A1IOI 2  
A1IOI C3  C3  C 0 1 Y N N N N N 14.107 27.639 68.261 -0.563 1.328  -0.694 C3  A1IOI 3  
A1IOI N6  N1  N 0 1 Y N N N N N 15.689 29.362 68.915 1.544  1.727  0.286  N6  A1IOI 4  
A1IOI C7  C4  C 0 1 Y N N N N N 16.170 23.085 71.340 -4.182 -0.855 -0.181 C7  A1IOI 5  
A1IOI C8  C5  C 0 1 N N N N N N 12.667 23.475 70.942 -3.012 -2.589 -3.126 C8  A1IOI 6  
A1IOI C9  C6  C 0 1 N N N N N N 18.347 23.632 72.872 -5.285 -1.710 2.277  C9  A1IOI 7  
A1IOI C10 C7  C 0 1 Y N N N N N 16.205 28.421 69.724 1.921  0.511  -0.072 C10 A1IOI 8  
A1IOI C11 C8  C 0 1 Y N N N N N 14.647 28.913 68.214 0.324  2.169  -0.003 C11 A1IOI 9  
A1IOI C12 C9  C 0 1 N N N N N N 17.853 27.803 71.487 4.201  0.660  -0.690 C12 A1IOI 10 
A1IOI C13 C10 C 0 1 N N N N N N 17.984 28.746 72.678 5.416  -0.289 -0.538 C13 A1IOI 11 
A1IOI C14 C11 C 0 1 N N N N N N 18.570 29.944 72.031 4.752  -1.676 -0.374 C14 A1IOI 12 
A1IOI C15 C12 C 0 1 N N S N N N 17.826 30.082 70.701 3.321  -1.382 0.114  C15 A1IOI 13 
A1IOI C16 C13 C 0 1 N N N N N N 18.666 30.720 69.556 3.084  -2.052 1.469  C16 A1IOI 14 
A1IOI F1  F1  F 0 1 N N N N N N 18.712 28.178 73.696 6.164  0.042  0.597  F1  A1IOI 15 
A1IOI F   F2  F 0 1 N N N N N N 16.774 29.004 73.279 6.217  -0.256 -1.684 F   A1IOI 16 
A1IOI O2  O1  O 0 1 N N N N N N 17.795 31.014 68.450 4.038  -1.564 2.415  O2  A1IOI 17 
A1IOI C18 C14 C 0 1 N N N N N N 19.753 29.796 69.027 1.671  -1.730 1.957  C18 A1IOI 18 
A1IOI C17 C15 C 0 1 N N N N N N 19.270 32.037 70.020 3.240  -3.567 1.322  C17 A1IOI 19 
A1IOI N7  N2  N 0 1 N N N N N N 17.314 28.717 70.474 3.201  0.087  0.246  N7  A1IOI 20 
A1IOI N1  N3  N 0 1 Y N N N N N 13.041 27.528 67.381 -1.721 2.014  -0.857 N1  A1IOI 21 
A1IOI N   N4  N 0 1 Y N N N N N 13.908 29.600 67.286 -0.358 3.339  0.218  N   A1IOI 22 
A1IOI C   C16 C 0 1 N N N N N N 14.045 31.931 68.146 0.927  5.398  -0.085 C   A1IOI 23 
A1IOI N5  N5  N 0 1 Y N N N N N 15.800 27.135 69.857 1.117  -0.317 -0.727 N5  A1IOI 24 
A1IOI C4  C17 C 0 1 Y N N N N N 14.742 26.723 69.136 -0.119 0.044  -1.055 C4  A1IOI 25 
A1IOI N2  N6  N 0 1 N N N N N N 14.350 25.389 69.255 -0.952 -0.827 -1.737 N2  A1IOI 26 
A1IOI C5  C18 C 0 1 Y N N N N N 14.932 24.433 70.091 -2.271 -0.998 -1.322 C5  A1IOI 27 
A1IOI N4  N7  N 0 1 Y N N N N N 14.119 23.553 70.853 -3.208 -1.776 -1.923 N4  A1IOI 28 
A1IOI N3  N8  N 0 1 Y N N N N N 14.873 22.719 71.613 -4.395 -1.662 -1.189 N3  A1IOI 29 
A1IOI C6  C19 C 0 1 Y N N N N N 16.235 24.129 70.388 -2.855 -0.420 -0.236 C6  A1IOI 30 
A1IOI S   S1  S 0 1 N N N N N N 17.551 22.265 72.111 -5.369 -0.390 1.035  S   A1IOI 31 
A1IOI O   O2  O 0 1 N N N N N N 17.101 21.374 73.141 -4.866 0.828  1.567  O   A1IOI 32 
A1IOI O1  O3  O 0 1 N N N N N N 18.411 21.739 71.088 -6.611 -0.431 0.347  O1  A1IOI 33 
A1IOI H1  H1  H 0 1 N N N N N N 15.122 31.131 66.478 -0.677 5.094  1.321  H1  A1IOI 34 
A1IOI H2  H2  H 0 1 N N N N N N 13.358 31.334 66.209 0.821  4.217  1.714  H2  A1IOI 35 
A1IOI H3  H3  H 0 1 N N N N N N 12.189 28.996 66.138 -2.374 3.950  -0.312 H3  A1IOI 36 
A1IOI H4  H4  H 0 1 N N N N N N 12.385 22.695 71.664 -2.677 -3.586 -2.842 H4  A1IOI 37 
A1IOI H5  H5  H 0 1 N N N N N N 12.268 24.444 71.275 -3.953 -2.664 -3.671 H5  A1IOI 38 
A1IOI H6  H6  H 0 1 N N N N N N 12.252 23.227 69.954 -2.261 -2.120 -3.763 H6  A1IOI 39 
A1IOI H7  H7  H 0 1 N N N N N N 17.697 24.044 73.658 -4.277 -1.757 2.689  H7  A1IOI 40 
A1IOI H8  H8  H 0 1 N N N N N N 19.297 23.302 73.317 -5.995 -1.501 3.077  H8  A1IOI 41 
A1IOI H9  H9  H 0 1 N N N N N N 18.546 24.407 72.117 -5.532 -2.663 1.811  H9  A1IOI 42 
A1IOI H10 H10 H 0 1 N N N N N N 17.158 26.977 71.699 4.467  1.675  -0.394 H10 A1IOI 43 
A1IOI H11 H11 H 0 1 N N N N N N 18.828 27.393 71.185 3.826  0.645  -1.714 H11 A1IOI 44 
A1IOI H12 H12 H 0 1 N N N N N N 19.647 29.802 71.858 4.725  -2.198 -1.330 H12 A1IOI 45 
A1IOI H13 H13 H 0 1 N N N N N N 18.413 30.836 72.656 5.291  -2.268 0.365  H13 A1IOI 46 
A1IOI H14 H14 H 0 1 N N N N N N 16.964 30.743 70.875 2.598  -1.749 -0.613 H14 A1IOI 47 
A1IOI H15 H15 H 0 1 N N N N N N 17.099 31.592 68.740 4.958  -1.734 2.169  H15 A1IOI 48 
A1IOI H16 H16 H 0 1 N N N N N N 20.447 29.542 69.841 1.502  -2.207 2.923  H16 A1IOI 49 
A1IOI H17 H17 H 0 1 N N N N N N 19.294 28.876 68.636 1.560  -0.651 2.062  H17 A1IOI 50 
A1IOI H18 H18 H 0 1 N N N N N N 20.304 30.302 68.220 0.943  -2.102 1.236  H18 A1IOI 51 
A1IOI H19 H19 H 0 1 N N N N N N 19.945 31.853 70.869 4.237  -3.795 0.946  H19 A1IOI 52 
A1IOI H20 H20 H 0 1 N N N N N N 19.836 32.492 69.194 3.101  -4.042 2.293  H20 A1IOI 53 
A1IOI H21 H21 H 0 1 N N N N N N 18.466 32.719 70.333 2.493  -3.943 0.624  H21 A1IOI 54 
A1IOI H22 H22 H 0 1 N N N N N N 14.212 32.974 67.838 0.261  5.706  -0.891 H22 A1IOI 55 
A1IOI H23 H23 H 0 1 N N N N N N 13.050 31.840 68.606 1.309  6.280  0.428  H23 A1IOI 56 
A1IOI H24 H24 H 0 1 N N N N N N 14.814 31.636 68.875 1.759  4.829  -0.498 H24 A1IOI 57 
A1IOI H25 H25 H 0 1 N N N N N N 13.581 25.090 68.690 -0.617 -1.318 -2.504 H25 A1IOI 58 
A1IOI H26 H26 H 0 1 N N N N N N 17.123 24.589 69.981 -2.379 0.257  0.457  H26 A1IOI 59 
# 
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 
A1IOI C2  N   SING Y N 1  
A1IOI C2  N1  DOUB Y N 2  
A1IOI C1  N   SING N N 3  
A1IOI C1  C   SING N N 4  
A1IOI N   C11 SING Y N 5  
A1IOI N1  C3  SING Y N 6  
A1IOI C11 C3  DOUB Y N 7  
A1IOI C11 N6  SING Y N 8  
A1IOI C3  C4  SING Y N 9  
A1IOI O2  C16 SING N N 10 
A1IOI N6  C10 DOUB Y N 11 
A1IOI C18 C16 SING N N 12 
A1IOI C4  N2  SING N N 13 
A1IOI C4  N5  DOUB Y N 14 
A1IOI N2  C5  SING N N 15 
A1IOI C16 C17 SING N N 16 
A1IOI C16 C15 SING N N 17 
A1IOI C10 N5  SING Y N 18 
A1IOI C10 N7  SING N N 19 
A1IOI C5  C6  DOUB Y N 20 
A1IOI C5  N4  SING Y N 21 
A1IOI C6  C7  SING Y N 22 
A1IOI N7  C15 SING N N 23 
A1IOI N7  C12 SING N N 24 
A1IOI C15 C14 SING N N 25 
A1IOI N4  C8  SING N N 26 
A1IOI N4  N3  SING Y N 27 
A1IOI O1  S   DOUB N N 28 
A1IOI C7  N3  DOUB Y N 29 
A1IOI C7  S   SING N N 30 
A1IOI C12 C13 SING N N 31 
A1IOI C14 C13 SING N N 32 
A1IOI S   C9  SING N N 33 
A1IOI S   O   DOUB N N 34 
A1IOI C13 F   SING N N 35 
A1IOI C13 F1  SING N N 36 
A1IOI C1  H1  SING N N 37 
A1IOI C1  H2  SING N N 38 
A1IOI C2  H3  SING N N 39 
A1IOI C8  H4  SING N N 40 
A1IOI C8  H5  SING N N 41 
A1IOI C8  H6  SING N N 42 
A1IOI C9  H7  SING N N 43 
A1IOI C9  H8  SING N N 44 
A1IOI C9  H9  SING N N 45 
A1IOI C12 H10 SING N N 46 
A1IOI C12 H11 SING N N 47 
A1IOI C14 H12 SING N N 48 
A1IOI C14 H13 SING N N 49 
A1IOI C15 H14 SING N N 50 
A1IOI O2  H15 SING N N 51 
A1IOI C18 H16 SING N N 52 
A1IOI C18 H17 SING N N 53 
A1IOI C18 H18 SING N N 54 
A1IOI C17 H19 SING N N 55 
A1IOI C17 H20 SING N N 56 
A1IOI C17 H21 SING N N 57 
A1IOI C   H22 SING N N 58 
A1IOI C   H23 SING N N 59 
A1IOI C   H24 SING N N 60 
A1IOI N2  H25 SING N N 61 
A1IOI C6  H26 SING N N 62 
# 
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 
A1IOI InChI            InChI                1.06  "InChI=1S/C19H26F2N8O3S/c1-6-28-10-22-14-15(23-12-7-13(26-27(12)4)33(5,31)32)24-17(25-16(14)28)29-9-19(20,21)8-11(29)18(2,3)30/h7,10-11,30H,6,8-9H2,1-5H3,(H,23,24,25)/t11-/m0/s1" 
A1IOI InChIKey         InChI                1.06  BBESOAAPFWJUGQ-NSHDSACASA-N                                                                                                                                                        
A1IOI SMILES_CANONICAL CACTVS               3.385 "CCn1cnc2c(Nc3cc(nn3C)[S](C)(=O)=O)nc(nc12)N4CC(F)(F)C[C@H]4C(C)(C)O"                                                                                                              
A1IOI SMILES           CACTVS               3.385 "CCn1cnc2c(Nc3cc(nn3C)[S](C)(=O)=O)nc(nc12)N4CC(F)(F)C[CH]4C(C)(C)O"                                                                                                               
A1IOI SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CCn1cnc2c1nc(nc2Nc3cc(nn3C)S(=O)(=O)C)N4CC(C[C@H]4C(C)(C)O)(F)F"                                                                                                                  
A1IOI SMILES           "OpenEye OEToolkits" 2.0.7 "CCn1cnc2c1nc(nc2Nc3cc(nn3C)S(=O)(=O)C)N4CC(CC4C(C)(C)O)(F)F"                                                                                                                      
# 
_pdbx_chem_comp_identifier.comp_id           A1IOI 
_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-[(2~{S})-1-[9-ethyl-6-[(2-methyl-5-methylsulfonyl-pyrazol-3-yl)amino]purin-2-yl]-4,4-bis(fluoranyl)pyrrolidin-2-yl]propan-2-ol" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1IOI "Create component" 2024-09-13 PDBE 
A1IOI "Initial release"  2025-09-10 RCSB 
# 
_pdbx_chem_comp_synonyms.ordinal      1 
_pdbx_chem_comp_synonyms.comp_id      A1IOI 
_pdbx_chem_comp_synonyms.name         "2-[(2S)-1-(9-ethyl-6-{[1-methyl-3-(methylsulfonyl)-1H-pyrazol-5-yl]amino}-9H-purin-2-yl)-4,4-difluoro-2-pyrrolidinyl]-2-propanol" 
_pdbx_chem_comp_synonyms.provenance   AUTHOR 
_pdbx_chem_comp_synonyms.type         ? 
# 
