data_A1IE9
# 
_chem_comp.id                                    A1IE9 
_chem_comp.name                                  "4-[[6-(cyclohexylmethoxy)-7~{H}-purin-2-yl]amino]benzenesulfonyl fluoride" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C18 H20 F N5 O3 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-06-19 
_chem_comp.pdbx_modified_date                    2024-09-06 
_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                        405.447 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1IE9 
_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        9FR2 
_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_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 
A1IE9 N1  N1  N 0 1 N N N N N N 9.999  11.109 -11.764 -0.633 1.147  0.028  N1  A1IE9 1  
A1IE9 N3  N2  N 0 1 Y N N N N N 14.389 8.604  -13.537 2.394  -3.346 -0.034 N3  A1IE9 2  
A1IE9 C4  C1  C 0 1 Y N N N N N 9.189  10.986 -10.611 -2.020 0.968  0.018  C4  A1IE9 3  
A1IE9 C5  C2  C 0 1 Y N N N N N 11.105 10.413 -12.116 0.208  0.045  0.004  C5  A1IE9 4  
A1IE9 C6  C3  C 0 1 Y N N N N N 12.830 9.008  -11.571 2.365  -0.782 -0.105 C6  A1IE9 5  
A1IE9 C7  C4  C 0 1 N N N N N N 13.084 8.109  -9.366  4.137  0.784  -0.314 C7  A1IE9 6  
A1IE9 C8  C5  C 0 1 N N N N N N 13.959 7.085  -8.674  5.663  0.820  -0.424 C8  A1IE9 7  
A1IE9 C10 C6  C 0 1 N N N N N N 14.600 6.000  -6.498  7.649  2.297  -0.769 C10 A1IE9 8  
A1IE9 C13 C7  C 0 1 N N N N N N 13.874 5.758  -9.422  6.280  0.293  0.873  C13 A1IE9 9  
A1IE9 C15 C8  C 0 1 Y N N N N N 14.286 9.089  -14.755 1.366  -4.218 0.066  C15 A1IE9 10 
A1IE9 C17 C9  C 0 1 Y N N N N N 8.228  11.968 -10.356 -2.842 1.857  0.698  C17 A1IE9 11 
A1IE9 O1  O1  O 0 1 N N N N N N 5.516  9.563  -7.479  -6.817 -0.441 1.099  O1  A1IE9 12 
A1IE9 S1  S1  S 0 1 N N N N N N 6.421  10.557 -7.077  -6.511 0.388  -0.014 S1  A1IE9 13 
A1IE9 O2  O2  O 0 1 N N N N N N 5.822  11.875 -6.918  -6.863 0.056  -1.350 O2  A1IE9 14 
A1IE9 F1  F1  F 0 1 N N N N N N 7.141  10.003 -5.801  -7.179 1.821  0.289  F1  A1IE9 15 
A1IE9 C1  C10 C 0 1 Y N N N N N 7.519  10.745 -8.438  -4.764 0.613  -0.001 C1  A1IE9 16 
A1IE9 C2  C11 C 0 1 Y N N N N N 8.443  9.748  -8.689  -3.949 -0.271 -0.684 C2  A1IE9 17 
A1IE9 C3  C12 C 0 1 Y N N N N N 9.269  9.852  -9.788  -2.579 -0.097 -0.677 C3  A1IE9 18 
A1IE9 N2  N3  N 0 1 Y N N N N N 11.754 9.661  -11.206 1.517  0.241  -0.099 N2  A1IE9 19 
A1IE9 O3  O3  O 0 1 N N N N N N 13.513 8.198  -10.741 3.700  -0.573 -0.210 O3  A1IE9 20 
A1IE9 C9  C13 C 0 1 N N N N N N 13.604 6.923  -7.206  6.123  2.260  -0.659 C9  A1IE9 21 
A1IE9 C11 C14 C 0 1 N N N N N N 15.135 4.894  -7.399  8.266  1.770  0.528  C11 A1IE9 22 
A1IE9 C12 C15 C 0 1 N N N N N N 14.213 4.534  -8.555  7.806  0.329  0.763  C12 A1IE9 23 
A1IE9 C14 C16 C 0 1 Y N N N N N 13.316 9.150  -12.862 1.852  -2.076 -0.034 C14 A1IE9 24 
A1IE9 N4  N4  N 0 1 Y N N N N N 13.241 9.939  -14.917 0.234  -3.573 0.128  N4  A1IE9 25 
A1IE9 C16 C17 C 0 1 Y N N N N N 12.609 9.989  -13.717 0.461  -2.248 0.065  C16 A1IE9 26 
A1IE9 N5  N5  N 0 1 Y N N N N N 11.508 10.665 -13.390 -0.321 -1.163 0.085  N5  A1IE9 27 
A1IE9 C18 C18 C 0 1 Y N N N N N 7.404  11.858 -9.253  -4.211 1.678  0.687  C18 A1IE9 28 
A1IE9 H1  H1  H 0 1 N N N N N N 9.713  11.813 -12.414 -0.260 2.042  0.048  H1  A1IE9 29 
A1IE9 H2  H2  H 0 1 N N N N N N 15.086 7.981  -13.181 3.336  -3.570 -0.090 H2  A1IE9 30 
A1IE9 H3  H3  H 0 1 N N N N N N 13.194 9.088  -8.876  3.824  1.335  0.573  H3  A1IE9 31 
A1IE9 H4  H4  H 0 1 N N N N N N 12.031 7.793  -9.322  3.698  1.241  -1.200 H4  A1IE9 32 
A1IE9 H5  H5  H 0 1 N N N N N N 15.000 7.436  -8.732  5.982  0.196  -1.258 H5  A1IE9 33 
A1IE9 H6  H6  H 0 1 N N N N N N 14.097 5.537  -5.637  7.968  1.672  -1.604 H6  A1IE9 34 
A1IE9 H7  H7  H 0 1 N N N N N N 15.448 6.605  -6.145  7.976  3.323  -0.937 H7  A1IE9 35 
A1IE9 H8  H8  H 0 1 N N N N N N 12.849 5.640  -9.803  5.961  0.918  1.708  H8  A1IE9 36 
A1IE9 H9  H9  H 0 1 N N N N N N 14.578 5.790  -10.267 5.953  -0.733 1.041  H9  A1IE9 37 
A1IE9 H10 H10 H 0 1 N N N N N N 14.969 8.835  -15.552 1.468  -5.293 0.091  H10 A1IE9 38 
A1IE9 H11 H11 H 0 1 N N N N N N 8.130  12.813 -11.021 -2.410 2.689  1.236  H11 A1IE9 39 
A1IE9 H12 H12 H 0 1 N N N N N N 8.517  8.895  -8.030  -4.385 -1.099 -1.224 H12 A1IE9 40 
A1IE9 H13 H13 H 0 1 N N N N N N 9.974  9.065  -10.014 -1.944 -0.788 -1.211 H13 A1IE9 41 
A1IE9 H14 H14 H 0 1 N N N N N N 13.621 7.910  -6.721  5.683  2.636  -1.583 H14 A1IE9 42 
A1IE9 H15 H15 H 0 1 N N N N N N 12.595 6.492  -7.126  5.804  2.885  0.175  H15 A1IE9 43 
A1IE9 H16 H16 H 0 1 N N N N N N 15.289 3.993  -6.786  9.353  1.796  0.449  H16 A1IE9 44 
A1IE9 H17 H17 H 0 1 N N N N N N 16.099 5.223  -7.815  7.947  2.394  1.362  H17 A1IE9 45 
A1IE9 H18 H18 H 0 1 N N N N N N 13.280 4.117  -8.149  8.246  -0.046 1.687  H18 A1IE9 46 
A1IE9 H19 H19 H 0 1 N N N N N N 14.709 3.780  -9.183  8.125  -0.295 -0.071 H19 A1IE9 47 
A1IE9 H21 H21 H 0 1 N N N N N N 6.681  12.629 -9.030  -4.850 2.369  1.216  H21 A1IE9 48 
# 
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 
A1IE9 N4  C15 DOUB Y N 1  
A1IE9 N4  C16 SING Y N 2  
A1IE9 C15 N3  SING Y N 3  
A1IE9 C16 N5  DOUB Y N 4  
A1IE9 C16 C14 SING Y N 5  
A1IE9 N3  C14 SING Y N 6  
A1IE9 N5  C5  SING Y N 7  
A1IE9 C14 C6  DOUB Y N 8  
A1IE9 C5  N1  SING N N 9  
A1IE9 C5  N2  DOUB Y N 10 
A1IE9 N1  C4  SING N N 11 
A1IE9 C6  N2  SING Y N 12 
A1IE9 C6  O3  SING N N 13 
A1IE9 O3  C7  SING N N 14 
A1IE9 C4  C17 DOUB Y N 15 
A1IE9 C4  C3  SING Y N 16 
A1IE9 C17 C18 SING Y N 17 
A1IE9 C3  C2  DOUB Y N 18 
A1IE9 C13 C8  SING N N 19 
A1IE9 C13 C12 SING N N 20 
A1IE9 C7  C8  SING N N 21 
A1IE9 C18 C1  DOUB Y N 22 
A1IE9 C2  C1  SING Y N 23 
A1IE9 C8  C9  SING N N 24 
A1IE9 C12 C11 SING N N 25 
A1IE9 C1  S1  SING N N 26 
A1IE9 O1  S1  DOUB N N 27 
A1IE9 C11 C10 SING N N 28 
A1IE9 C9  C10 SING N N 29 
A1IE9 S1  O2  DOUB N N 30 
A1IE9 S1  F1  SING N N 31 
A1IE9 N1  H1  SING N N 32 
A1IE9 N3  H2  SING N N 33 
A1IE9 C7  H3  SING N N 34 
A1IE9 C7  H4  SING N N 35 
A1IE9 C8  H5  SING N N 36 
A1IE9 C10 H6  SING N N 37 
A1IE9 C10 H7  SING N N 38 
A1IE9 C13 H8  SING N N 39 
A1IE9 C13 H9  SING N N 40 
A1IE9 C15 H10 SING N N 41 
A1IE9 C17 H11 SING N N 42 
A1IE9 C2  H12 SING N N 43 
A1IE9 C3  H13 SING N N 44 
A1IE9 C9  H14 SING N N 45 
A1IE9 C9  H15 SING N N 46 
A1IE9 C11 H16 SING N N 47 
A1IE9 C11 H17 SING N N 48 
A1IE9 C12 H18 SING N N 49 
A1IE9 C12 H19 SING N N 50 
A1IE9 C18 H21 SING N N 51 
# 
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 
A1IE9 InChI            InChI                1.06  "InChI=1S/C18H20FN5O3S/c19-28(25,26)14-8-6-13(7-9-14)22-18-23-16-15(20-11-21-16)17(24-18)27-10-12-4-2-1-3-5-12/h6-9,11-12H,1-5,10H2,(H2,20,21,22,23,24)" 
A1IE9 InChIKey         InChI                1.06  QWYVXDRSMMAVGY-UHFFFAOYSA-N                                                                                                                              
A1IE9 SMILES_CANONICAL CACTVS               3.385 "F[S](=O)(=O)c1ccc(Nc2nc(OCC3CCCCC3)c4[nH]cnc4n2)cc1"                                                                                                    
A1IE9 SMILES           CACTVS               3.385 "F[S](=O)(=O)c1ccc(Nc2nc(OCC3CCCCC3)c4[nH]cnc4n2)cc1"                                                                                                    
A1IE9 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1cc(ccc1Nc2nc3c(c(n2)OCC4CCCCC4)[nH]cn3)S(=O)(=O)F"                                                                                                    
A1IE9 SMILES           "OpenEye OEToolkits" 2.0.7 "c1cc(ccc1Nc2nc3c(c(n2)OCC4CCCCC4)[nH]cn3)S(=O)(=O)F"                                                                                                    
# 
_pdbx_chem_comp_identifier.comp_id           A1IE9 
_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        "4-[[6-(cyclohexylmethoxy)-7~{H}-purin-2-yl]amino]benzenesulfonyl fluoride" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1IE9 "Create component" 2024-06-19 PDBE 
A1IE9 "Initial release"  2024-09-11 RCSB 
# 
