data_JPF
# 
_chem_comp.id                                    JPF 
_chem_comp.name                                  "6-[(3-methylphenyl)sulfanyl]-2-[4-(pyridin-2-yl)piperazin-1-yl]-9H-purine" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C21 H21 N7 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2022-02-01 
_chem_comp.pdbx_modified_date                    2022-10-07 
_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                        403.503 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     JPF 
_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        5SIH 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  RCSB 
# 
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.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 
JPF N1  N1  N 0 1 Y N N 94.707 -9.811  12.525 0.558  -0.027 -0.391 N1  JPF 1  
JPF N3  N2  N 0 1 Y N N 96.952 -10.100 11.799 -0.475 1.870  -1.239 N3  JPF 2  
JPF C4  C1  C 0 1 Y N N 94.937 -8.523  12.765 1.167  0.667  0.565  C4  JPF 3  
JPF C5  C2  C 0 1 Y N N 96.226 -7.992  12.563 0.946  2.054  0.634  C5  JPF 4  
JPF C6  C3  C 0 1 Y N N 97.261 -8.832  12.053 0.092  2.640  -0.315 C6  JPF 5  
JPF C8  C4  C 0 1 Y N N 98.112 -6.807  12.405 0.864  4.178  1.064  C8  JPF 6  
JPF C10 C5  C 0 1 Y N N 91.890 -9.086  14.799 4.576  -1.406 1.135  C10 JPF 7  
JPF C13 C6  C 0 1 Y N N 90.046 -10.209 13.683 5.614  -1.355 -1.023 C13 JPF 8  
JPF C15 C7  C 0 1 Y N N 91.532 -8.929  12.319 3.553  -0.188 -0.669 C15 JPF 9  
JPF C17 C8  C 0 1 Y N N 90.402 -9.732  12.384 4.588  -0.563 -1.503 C17 JPF 10 
JPF C22 C9  C 0 1 N N N 95.855 -12.458 9.333  -3.103 0.387  -1.485 C22 JPF 11 
JPF C24 C10 C 0 1 Y N N 94.676 -13.828 7.316  -4.557 -2.278 0.574  C24 JPF 12 
JPF C26 C11 C 0 1 N N N 94.066 -12.136 11.814 -1.045 -1.582 -1.785 C26 JPF 13 
JPF C28 C12 C 0 1 Y N N 94.078 -14.301 6.137  -5.490 -2.319 1.593  C28 JPF 14 
JPF C2  C13 C 0 1 Y N N 95.734 -10.549 12.037 -0.241 0.568  -1.267 C2  JPF 15 
JPF N7  N3  N 0 1 Y N N 98.441 -8.060  11.956 0.059  3.979  -0.019 N7  JPF 16 
JPF N9  N4  N 0 1 Y N N 96.812 -6.781  12.768 1.383  3.047  1.446  N9  JPF 17 
JPF C11 C14 C 0 1 Y N N 90.784 -9.894  14.861 5.608  -1.777 0.295  C11 JPF 18 
JPF C12 C15 C 0 1 Y N N 92.262 -8.643  13.536 3.544  -0.609 0.655  C12 JPF 19 
JPF C14 C16 C 0 1 N N N 90.343 -10.362 16.240 6.728  -2.641 0.814  C14 JPF 20 
JPF S16 S1  S 0 1 N N N 93.628 -7.560  13.475 2.226  -0.134 1.724  S16 JPF 21 
JPF N18 N5  N 0 1 N N N 94.474 -12.993 9.578  -3.297 -0.995 -1.024 N18 JPF 22 
JPF C19 C17 C 0 1 Y N N 93.860 -13.388 8.393  -4.233 -1.051 0.002  C19 JPF 23 
JPF N20 N6  N 0 1 Y N N 92.544 -13.418 8.295  -4.810 0.063  0.426  N20 JPF 24 
JPF N21 N7  N 0 1 N N N 95.524 -11.868 11.794 -0.851 -0.200 -2.245 N21 JPF 25 
JPF C23 C18 C 0 1 N N N 93.551 -12.149 10.388 -2.021 -1.592 -0.605 C23 JPF 26 
JPF C25 C19 C 0 1 N N N 96.446 -12.458 10.751 -2.127 0.396  -2.664 C25 JPF 27 
JPF C27 C20 C 0 1 Y N N 91.972 -13.810 7.151  -5.704 0.053  1.396  C27 JPF 28 
JPF C29 C21 C 0 1 Y N N 92.684 -14.266 6.053  -6.076 -1.129 2.004  C29 JPF 29 
JPF H1  H1  H 0 1 N N N 98.790 -5.968  12.460 1.043  5.133  1.536  H1  JPF 30 
JPF H2  H2  H 0 1 N N N 92.442 -8.809  15.685 4.570  -1.739 2.162  H2  JPF 31 
JPF H3  H3  H 0 1 N N N 89.174 -10.840 13.777 6.422  -1.647 -1.677 H3  JPF 32 
JPF H4  H4  H 0 1 N N N 91.862 -8.523  11.374 2.752  0.431  -1.045 H4  JPF 33 
JPF H5  H5  H 0 1 N N N 89.826 -9.982  11.505 4.596  -0.236 -2.533 H5  JPF 34 
JPF H6  H6  H 0 1 N N N 96.426 -13.115 8.661  -4.059 0.803  -1.801 H6  JPF 35 
JPF H7  H7  H 0 1 N N N 95.823 -11.442 8.912  -2.696 0.988  -0.671 H7  JPF 36 
JPF H8  H8  H 0 1 N N N 95.752 -13.799 7.404  -4.082 -3.185 0.229  H8  JPF 37 
JPF H9  H9  H 0 1 N N N 93.876 -13.112 12.284 -1.452 -2.183 -2.598 H9  JPF 38 
JPF H10 H10 H 0 1 N N N 93.553 -11.348 12.385 -0.088 -1.998 -1.469 H10 JPF 39 
JPF H11 H11 H 0 1 N N N 94.676 -14.680 5.321  -5.758 -3.256 2.058  H11 JPF 40 
JPF H12 H12 H 0 1 N N N 99.334 -8.366  11.627 -0.443 4.660  -0.493 H12 JPF 41 
JPF H14 H14 H 0 1 N N N 89.653 -9.624  16.675 6.474  -3.691 0.668  H14 JPF 42 
JPF H15 H15 H 0 1 N N N 89.834 -11.333 16.152 7.645  -2.410 0.273  H15 JPF 43 
JPF H16 H16 H 0 1 N N N 91.224 -10.468 16.890 6.874  -2.447 1.877  H16 JPF 44 
JPF H17 H17 H 0 1 N N N 93.532 -11.125 9.988  -2.189 -2.619 -0.281 H17 JPF 45 
JPF H18 H18 H 0 1 N N N 92.536 -12.572 10.361 -1.602 -1.013 0.218  H18 JPF 46 
JPF H19 H19 H 0 1 N N N 97.377 -11.872 10.739 -2.546 -0.182 -3.487 H19 JPF 47 
JPF H20 H20 H 0 1 N N N 96.670 -13.497 11.034 -1.959 1.423  -2.989 H20 JPF 48 
JPF H21 H21 H 0 1 N N N 90.895 -13.769 7.079  -6.154 0.981  1.716  H21 JPF 49 
JPF H22 H22 H 0 1 N N N 92.175 -14.586 5.156  -6.808 -1.127 2.798  H22 JPF 50 
# 
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 
JPF N1  C2  DOUB Y N 1  
JPF N1  C4  SING Y N 2  
JPF C2  N3  SING Y N 3  
JPF C2  N21 SING N N 4  
JPF N3  C6  DOUB Y N 5  
JPF C4  C5  DOUB Y N 6  
JPF C4  S16 SING N N 7  
JPF C5  N9  SING Y N 8  
JPF C5  C6  SING Y N 9  
JPF C6  N7  SING Y N 10 
JPF N7  C8  SING Y N 11 
JPF C8  N9  DOUB Y N 12 
JPF C10 C11 DOUB Y N 13 
JPF C10 C12 SING Y N 14 
JPF C11 C13 SING Y N 15 
JPF C11 C14 SING N N 16 
JPF C12 C15 DOUB Y N 17 
JPF C12 S16 SING N N 18 
JPF C13 C17 DOUB Y N 19 
JPF C15 C17 SING Y N 20 
JPF N18 C19 SING N N 21 
JPF N18 C22 SING N N 22 
JPF N18 C23 SING N N 23 
JPF C19 N20 DOUB Y N 24 
JPF C19 C24 SING Y N 25 
JPF N20 C27 SING Y N 26 
JPF N21 C26 SING N N 27 
JPF N21 C25 SING N N 28 
JPF C22 C25 SING N N 29 
JPF C23 C26 SING N N 30 
JPF C24 C28 DOUB Y N 31 
JPF C27 C29 DOUB Y N 32 
JPF C28 C29 SING Y N 33 
JPF C8  H1  SING N N 34 
JPF C10 H2  SING N N 35 
JPF C13 H3  SING N N 36 
JPF C15 H4  SING N N 37 
JPF C17 H5  SING N N 38 
JPF C22 H6  SING N N 39 
JPF C22 H7  SING N N 40 
JPF C24 H8  SING N N 41 
JPF C26 H9  SING N N 42 
JPF C26 H10 SING N N 43 
JPF C28 H11 SING N N 44 
JPF N7  H12 SING N N 45 
JPF C14 H14 SING N N 46 
JPF C14 H15 SING N N 47 
JPF C14 H16 SING N N 48 
JPF C23 H17 SING N N 49 
JPF C23 H18 SING N N 50 
JPF C25 H19 SING N N 51 
JPF C25 H20 SING N N 52 
JPF C27 H21 SING N N 53 
JPF C29 H22 SING N N 54 
# 
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 
JPF SMILES           ACDLabs              12.01 "Cc1cc(ccc1)Sc1nc(nc2[NH]cnc12)N1CCN(CC1)c1ccccn1"                                                                                                        
JPF InChI            InChI                1.03  "InChI=1S/C21H21N7S/c1-15-5-4-6-16(13-15)29-20-18-19(24-14-23-18)25-21(26-20)28-11-9-27(10-12-28)17-7-2-3-8-22-17/h2-8,13-14H,9-12H2,1H3,(H,23,24,25,26)" 
JPF InChIKey         InChI                1.03  PIOPFGAPEWSFOW-UHFFFAOYSA-N                                                                                                                               
JPF SMILES_CANONICAL CACTVS               3.385 "Cc1cccc(Sc2nc(nc3[nH]cnc23)N4CCN(CC4)c5ccccn5)c1"                                                                                                        
JPF SMILES           CACTVS               3.385 "Cc1cccc(Sc2nc(nc3[nH]cnc23)N4CCN(CC4)c5ccccn5)c1"                                                                                                        
JPF SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "Cc1cccc(c1)Sc2c3c([nH]cn3)nc(n2)N4CCN(CC4)c5ccccn5"                                                                                                      
JPF SMILES           "OpenEye OEToolkits" 2.0.7 "Cc1cccc(c1)Sc2c3c([nH]cn3)nc(n2)N4CCN(CC4)c5ccccn5"                                                                                                      
# 
loop_
_pdbx_chem_comp_identifier.comp_id 
_pdbx_chem_comp_identifier.type 
_pdbx_chem_comp_identifier.program 
_pdbx_chem_comp_identifier.program_version 
_pdbx_chem_comp_identifier.identifier 
JPF "SYSTEMATIC NAME" ACDLabs              12.01 "6-[(3-methylphenyl)sulfanyl]-2-[4-(pyridin-2-yl)piperazin-1-yl]-9H-purine" 
JPF "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "6-(3-methylphenyl)sulfanyl-2-(4-pyridin-2-ylpiperazin-1-yl)-9~{H}-purine"  
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
JPF "Create component" 2022-02-01 RCSB 
JPF "Initial release"  2022-10-12 RCSB 
# 
