data_Q2F
# 
_chem_comp.id                                    Q2F 
_chem_comp.name                                  "~{N}-[[4-[[7-ethyl-2,6-bis(oxidanylidene)purin-3-yl]methyl]cyclohexyl]methyl]-3-fluoranyl-4-(oxan-4-yloxy)benzenesulfonamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C26 H34 F N5 O6 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2022-10-11 
_chem_comp.pdbx_modified_date                    2024-03-29 
_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                        563.641 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     Q2F 
_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        8B98 
_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_backbone_atom_flag 
_chem_comp_atom.pdbx_n_terminal_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 
Q2F N1  N1  N 0 1 N N N N N N -13.183 5.902  -7.738  6.071  0.408  -2.062 N1  Q2F 1  
Q2F N3  N2  N 0 1 Y N N N N N -13.422 2.409  -9.783  5.829  0.921  1.959  N3  Q2F 2  
Q2F C4  C1  C 0 1 Y N N N N N -12.744 4.533  -9.621  6.309  1.661  -0.050 C4  Q2F 3  
Q2F C5  C2  C 0 1 Y N N N N N -12.756 2.769  -10.861 6.278  2.144  2.089  C5  Q2F 4  
Q2F C6  C3  C 0 1 N N N N N N -11.481 4.701  -11.834 7.107  3.986  0.595  C6  Q2F 5  
Q2F C7  C4  C 0 1 N N N N N N -10.028 4.589  -11.372 5.953  4.930  0.253  C7  Q2F 6  
Q2F C8  C5  C 0 1 N N N N N N -14.614 2.521  -7.065  4.997  -1.750 0.724  C8  Q2F 7  
Q2F C10 C6  C 0 1 N N N N N N -14.304 0.714  -5.366  2.841  -1.766 -0.539 C10 Q2F 8  
Q2F C13 C7  C 0 1 N N N N N N -11.368 0.598  -5.791  1.449  -2.732 1.851  C13 Q2F 9  
Q2F C15 C8  C 0 1 N N N N N N -11.102 -1.077 -4.077  -0.707 -2.748 0.588  C15 Q2F 10 
Q2F C17 C9  C 0 1 Y N N N N N -8.026  -2.792 -2.574  -4.155 -0.878 -1.168 C17 Q2F 11 
Q2F C20 C10 C 0 1 Y N N N N N -8.738  -2.315 0.054   -4.816 -0.635 1.510  C20 Q2F 12 
Q2F C21 C11 C 0 1 Y N N N N N -9.696  -2.759 -0.804  -4.135 -1.752 1.063  C21 Q2F 13 
Q2F C22 C12 C 0 1 N N N N N N -5.244  -1.275 0.308   -6.065 2.507  0.097  C22 Q2F 14 
Q2F C24 C13 C 0 1 N N N N N N -4.043  0.314  -0.947  -7.612 3.364  -1.664 C24 Q2F 15 
Q2F C26 C14 C 0 1 N N N N N N -4.508  -1.085 1.558   -6.241 3.841  0.830  C26 Q2F 16 
Q2F C1  C15 C 0 1 N N N N N N -12.644 5.773  -8.961  6.425  1.559  -1.453 C1  Q2F 17 
Q2F C11 C16 C 0 1 N N N N N N -13.326 0.104  -4.345  1.319  -1.682 -0.413 C11 Q2F 18 
Q2F C12 C17 C 0 1 N N N N N N -12.128 -0.502 -5.044  0.815  -2.832 0.462  C12 Q2F 19 
Q2F C14 C18 C 0 1 N N N N N N -12.335 1.264  -6.794  2.971  -2.816 1.724  C14 Q2F 20 
Q2F C16 C19 C 0 1 Y N N N N N -9.302  -2.985 -2.101  -3.805 -1.873 -0.274 C16 Q2F 21 
Q2F C18 C20 C 0 1 Y N N N N N -7.084  -2.394 -1.661  -4.837 0.241  -0.727 C18 Q2F 22 
Q2F C19 C21 C 0 1 Y N N N N N -7.443  -2.136 -0.355  -5.169 0.366  0.613  C19 Q2F 23 
Q2F C2  C22 C 0 1 N N N N N N -13.851 4.870  -7.099  5.612  -0.637 -1.353 C2  Q2F 24 
Q2F C23 C23 C 0 1 N N N N N N -5.372  0.027  -0.343  -7.336 2.205  -0.703 C23 Q2F 25 
Q2F C25 C24 C 0 1 N N N N N N -3.224  -0.265 1.399   -6.559 4.937  -0.191 C25 Q2F 26 
Q2F C3  C25 C 0 1 Y N N N N N -13.403 3.515  -8.964  5.843  0.568  0.671  C3  Q2F 27 
Q2F C9  C26 C 0 1 N N N N N N -13.574 1.841  -6.109  3.475  -1.666 0.850  C9  Q2F 28 
Q2F F1  F1  F 0 1 N N N N N N -9.059  -2.110 1.374   -5.138 -0.517 2.817  F1  Q2F 29 
Q2F N2  N3  N 0 1 N N N N N N -13.939 3.655  -7.715  5.491  -0.584 -0.013 N2  Q2F 30 
Q2F N4  N4  N 0 1 Y N N N N N -12.358 4.035  -10.834 6.577  2.649  0.876  N4  Q2F 31 
Q2F N5  N5  N 0 1 N N N N N N -11.606 -2.287 -3.432  -1.319 -2.964 -0.726 N5  Q2F 32 
Q2F O1  O1  O 0 1 N N N N N N -11.963 6.821  -9.472  6.840  2.500  -2.106 O1  Q2F 33 
Q2F O2  O2  O 0 1 N N N N N N -14.298 5.085  -6.012  5.298  -1.657 -1.936 O2  Q2F 34 
Q2F O3  O3  O 0 1 N N N N N N -9.890  -3.959 -4.585  -3.201 -4.329 0.100  O3  Q2F 35 
Q2F O4  O4  O 0 1 N N N N N N -11.330 -4.718 -2.576  -3.224 -3.417 -2.228 O4  Q2F 36 
Q2F O5  O5  O 0 1 N N N N N N -6.583  -1.668 0.659   -5.840 1.465  1.049  O5  Q2F 37 
Q2F O6  O6  O 0 1 N N N N N N -2.980  0.312  0.068   -7.734 4.579  -0.921 O6  Q2F 38 
Q2F S1  S1  S 0 1 N N N N N N -10.556 -3.529 -3.205  -2.937 -3.297 -0.841 S1  Q2F 39 
Q2F H1  H1  H 0 1 N N N N N N -13.099 6.781  -7.268  6.145  0.336  -3.026 H1  Q2F 40 
Q2F H2  H2  H 0 1 N N N N N N -12.554 2.101  -11.685 6.390  2.669  3.026  H2  Q2F 41 
Q2F H3  H3  H 0 1 N N N N N N -11.760 5.761  -11.921 7.796  3.934  -0.248 H3  Q2F 42 
Q2F H4  H4  H 0 1 N N N N N N -11.596 4.210  -12.811 7.634  4.359  1.473  H4  Q2F 43 
Q2F H5  H5  H 0 1 N N N N N N -9.371  5.079  -12.105 5.426  4.556  -0.625 H5  Q2F 44 
Q2F H6  H6  H 0 1 N N N N N N -9.916  5.079  -10.394 5.264  4.981  1.096  H6  Q2F 45 
Q2F H7  H7  H 0 1 N N N N N N -9.752  3.528  -11.284 6.347  5.924  0.044  H7  Q2F 46 
Q2F H8  H8  H 0 1 N N N N N N -15.478 2.879  -6.486  5.444  -1.768 1.718  H8  Q2F 47 
Q2F H9  H9  H 0 1 N N N N N N -14.954 1.801  -7.824  5.268  -2.660 0.187  H9  Q2F 48 
Q2F H10 H10 H 0 1 N N N N N N -15.183 1.120  -4.844  3.116  -2.717 -0.996 H10 Q2F 49 
Q2F H11 H11 H 0 1 N N N N N N -14.626 -0.057 -6.081  3.200  -0.947 -1.162 H11 Q2F 50 
Q2F H12 H12 H 0 1 N N N N N N -10.516 0.160  -6.331  1.174  -1.781 2.307  H12 Q2F 51 
Q2F H13 H13 H 0 1 N N N N N N -11.001 1.348  -5.075  1.090  -3.551 2.474  H13 Q2F 52 
Q2F H14 H14 H 0 1 N N N N N N -10.184 -1.321 -4.631  -1.057 -3.513 1.281  H14 Q2F 53 
Q2F H15 H15 H 0 1 N N N N N N -10.876 -0.326 -3.305  -0.987 -1.763 0.962  H15 Q2F 54 
Q2F H16 H16 H 0 1 N N N N N N -7.778  -2.946 -3.614  -3.892 -0.973 -2.211 H16 Q2F 55 
Q2F H17 H17 H 0 1 N N N N N N -10.714 -2.925 -0.482  -3.859 -2.531 1.759  H17 Q2F 56 
Q2F H18 H18 H 0 1 N N N N N N -4.754  -2.012 -0.346  -5.213 2.573  -0.580 H18 Q2F 57 
Q2F H19 H19 H 0 1 N N N N N N -3.819  -0.455 -1.701  -6.789 3.453  -2.373 H19 Q2F 58 
Q2F H20 H20 H 0 1 N N N N N N -4.075  1.302  -1.429  -8.539 3.174  -2.205 H20 Q2F 59 
Q2F H21 H21 H 0 1 N N N N N N -5.165  -0.567 2.272   -7.060 3.759  1.544  H21 Q2F 60 
Q2F H22 H22 H 0 1 N N N N N N -4.241  -2.075 1.957   -5.321 4.090  1.358  H22 Q2F 61 
Q2F H23 H23 H 0 1 N N N N N N -12.983 0.892  -3.659  1.044  -0.731 0.044  H23 Q2F 62 
Q2F H24 H24 H 0 1 N N N N N N -13.844 -0.680 -3.773  0.868  -1.754 -1.403 H24 Q2F 63 
Q2F H25 H25 H 0 1 N N N N N N -12.455 -1.278 -5.752  1.090  -3.783 0.005  H25 Q2F 64 
Q2F H26 H26 H 0 1 N N N N N N -12.656 0.511  -7.529  3.422  -2.744 2.714  H26 Q2F 65 
Q2F H27 H27 H 0 1 N N N N N N -11.804 2.078  -7.310  3.246  -3.767 1.268  H27 Q2F 66 
Q2F H28 H28 H 0 1 N N N N N N -6.054  -2.282 -1.967  -5.110 1.017  -1.426 H28 Q2F 67 
Q2F H29 H29 H 0 1 N N N N N N -5.632  0.800  0.395   -7.199 1.285  -1.271 H29 Q2F 68 
Q2F H30 H30 H 0 1 N N N N N N -6.147  -0.010 -1.123  -8.177 2.090  -0.020 H30 Q2F 69 
Q2F H31 H31 H 0 1 N N N N N N -2.375  -0.921 1.641   -6.728 5.880  0.329  H31 Q2F 70 
Q2F H32 H32 H 0 1 N N N N N N -3.264  0.564  2.121   -5.722 5.046  -0.880 H32 Q2F 71 
Q2F H33 H33 H 0 1 N N N N N N -13.249 2.590  -5.372  3.200  -0.715 1.306  H33 Q2F 72 
Q2F H34 H34 H 0 1 N N N N N N -11.954 -2.023 -2.533  -0.776 -2.911 -1.528 H34 Q2F 73 
# 
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 
Q2F C6  C7  SING N N 1  
Q2F C6  N4  SING N N 2  
Q2F C5  N4  SING Y N 3  
Q2F C5  N3  DOUB Y N 4  
Q2F N4  C4  SING Y N 5  
Q2F N3  C3  SING Y N 6  
Q2F C4  C3  DOUB Y N 7  
Q2F C4  C1  SING N N 8  
Q2F O1  C1  DOUB N N 9  
Q2F C3  N2  SING N N 10 
Q2F C1  N1  SING N N 11 
Q2F N1  C2  SING N N 12 
Q2F N2  C2  SING N N 13 
Q2F N2  C8  SING N N 14 
Q2F C2  O2  DOUB N N 15 
Q2F C8  C9  SING N N 16 
Q2F C14 C9  SING N N 17 
Q2F C14 C13 SING N N 18 
Q2F C9  C10 SING N N 19 
Q2F C13 C12 SING N N 20 
Q2F C10 C11 SING N N 21 
Q2F C12 C11 SING N N 22 
Q2F C12 C15 SING N N 23 
Q2F O3  S1  DOUB N N 24 
Q2F C15 N5  SING N N 25 
Q2F N5  S1  SING N N 26 
Q2F S1  O4  DOUB N N 27 
Q2F S1  C16 SING N N 28 
Q2F C17 C16 DOUB Y N 29 
Q2F C17 C18 SING Y N 30 
Q2F C16 C21 SING Y N 31 
Q2F C18 C19 DOUB Y N 32 
Q2F C24 C23 SING N N 33 
Q2F C24 O6  SING N N 34 
Q2F C21 C20 DOUB Y N 35 
Q2F C19 C20 SING Y N 36 
Q2F C19 O5  SING N N 37 
Q2F C23 C22 SING N N 38 
Q2F C20 F1  SING N N 39 
Q2F O6  C25 SING N N 40 
Q2F C22 O5  SING N N 41 
Q2F C22 C26 SING N N 42 
Q2F C25 C26 SING N N 43 
Q2F N1  H1  SING N N 44 
Q2F C5  H2  SING N N 45 
Q2F C6  H3  SING N N 46 
Q2F C6  H4  SING N N 47 
Q2F C7  H5  SING N N 48 
Q2F C7  H6  SING N N 49 
Q2F C7  H7  SING N N 50 
Q2F C8  H8  SING N N 51 
Q2F C8  H9  SING N N 52 
Q2F C10 H10 SING N N 53 
Q2F C10 H11 SING N N 54 
Q2F C13 H12 SING N N 55 
Q2F C13 H13 SING N N 56 
Q2F C15 H14 SING N N 57 
Q2F C15 H15 SING N N 58 
Q2F C17 H16 SING N N 59 
Q2F C21 H17 SING N N 60 
Q2F C22 H18 SING N N 61 
Q2F C24 H19 SING N N 62 
Q2F C24 H20 SING N N 63 
Q2F C26 H21 SING N N 64 
Q2F C26 H22 SING N N 65 
Q2F C11 H23 SING N N 66 
Q2F C11 H24 SING N N 67 
Q2F C12 H25 SING N N 68 
Q2F C14 H26 SING N N 69 
Q2F C14 H27 SING N N 70 
Q2F C18 H28 SING N N 71 
Q2F C23 H29 SING N N 72 
Q2F C23 H30 SING N N 73 
Q2F C25 H31 SING N N 74 
Q2F C25 H32 SING N N 75 
Q2F C9  H33 SING N N 76 
Q2F N5  H34 SING N N 77 
# 
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 
Q2F InChI            InChI                1.06    "InChI=1S/C26H34FN5O6S/c1-2-31-16-28-24-23(31)25(33)30-26(34)32(24)15-18-5-3-17(4-6-18)14-29-39(35,36)20-7-8-22(21(27)13-20)38-19-9-11-37-12-10-19/h7-8,13,16-19,29H,2-6,9-12,14-15H2,1H3,(H,30,33,34)/t17-,18-" 
Q2F InChIKey         InChI                1.06    VVDLGKLWWYITRX-IYARVYRRSA-N                                                                                                                                                                                      
Q2F SMILES_CANONICAL CACTVS               3.385   "CCn1cnc2N(C[C@@H]3CC[C@H](CC3)CN[S](=O)(=O)c4ccc(OC5CCOCC5)c(F)c4)C(=O)NC(=O)c12"                                                                                                                               
Q2F SMILES           CACTVS               3.385   "CCn1cnc2N(C[CH]3CC[CH](CC3)CN[S](=O)(=O)c4ccc(OC5CCOCC5)c(F)c4)C(=O)NC(=O)c12"                                                                                                                                  
Q2F SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "CCn1cnc2c1C(=O)NC(=O)N2CC3CCC(CC3)CNS(=O)(=O)c4ccc(c(c4)F)OC5CCOCC5"                                                                                                                                            
Q2F SMILES           "OpenEye OEToolkits" 3.1.0.0 "CCn1cnc2c1C(=O)NC(=O)N2CC3CCC(CC3)CNS(=O)(=O)c4ccc(c(c4)F)OC5CCOCC5"                                                                                                                                            
# 
_pdbx_chem_comp_identifier.comp_id           Q2F 
_pdbx_chem_comp_identifier.type              "SYSTEMATIC NAME" 
_pdbx_chem_comp_identifier.program           "OpenEye OEToolkits" 
_pdbx_chem_comp_identifier.program_version   3.1.0.0 
_pdbx_chem_comp_identifier.identifier        "~{N}-[[4-[[7-ethyl-2,6-bis(oxidanylidene)purin-3-yl]methyl]cyclohexyl]methyl]-3-fluoranyl-4-(oxan-4-yloxy)benzenesulfonamide" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
Q2F "Create component" 2022-10-11 PDBE 
Q2F "Initial release"  2024-04-03 RCSB 
# 
