data_ZUY
# 
_chem_comp.id                                    ZUY 
_chem_comp.name                                  "9-(pent-4-yn-1-yl)-8-[(2,4,6-trimethylphenyl)sulfanyl]-9H-purin-6-amine" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C19 H21 N5 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2023-04-05 
_chem_comp.pdbx_modified_date                    2024-10-04 
_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                        351.469 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     ZUY 
_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        8SBT 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  RCSB 
_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_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 
ZUY C10 C1  C 0 1 Y N N N N N 4.796  14.052 24.955 3.802  1.115  -1.409 C10 ZUY 1  
ZUY C13 C2  C 0 1 Y N N N N N 6.555  12.483 24.385 4.304  0.443  0.837  C13 ZUY 2  
ZUY C15 C3  C 0 1 N N N N N N 6.204  10.379 23.125 2.577  0.525  2.646  C15 ZUY 3  
ZUY C17 C4  C 0 1 N N N N N N 3.004  9.363  25.805 -2.656 0.664  1.164  C17 ZUY 4  
ZUY C20 C5  C 0 1 N N N N N N 0.781  7.156  24.435 -5.002 3.046  -0.634 C20 ZUY 5  
ZUY C21 C6  C 0 1 N N N N N N -0.339 7.206  23.976 -5.504 3.599  -1.540 C21 ZUY 6  
ZUY C22 C7  C 0 1 Y N N N N N 0.599  10.030 25.662 -1.835 -1.579 0.315  C22 ZUY 7  
ZUY C24 C8  C 0 1 Y N N N N N -1.172 9.676  27.095 -2.755 -3.645 -0.096 C24 ZUY 8  
ZUY C02 C9  C 0 1 Y N N N N N -1.558 10.788 25.059 -0.499 -3.405 -0.515 C02 ZUY 9  
ZUY C03 C10 C 0 1 Y N N N N N -0.191 10.668 24.765 -0.585 -2.066 -0.100 C03 ZUY 10 
ZUY C05 C11 C 0 1 Y N N N N N 1.813  10.657 23.998 -0.315 0.020  0.458  C05 ZUY 11 
ZUY C07 C12 C 0 1 Y N N N N N 4.339  12.009 23.784 2.101  1.212  0.279  C07 ZUY 12 
ZUY C08 C13 C 0 1 Y N N N N N 3.860  13.188 24.355 2.504  1.406  -1.036 C08 ZUY 13 
ZUY C09 C14 C 0 1 N N N N N N 2.422  13.651 24.347 1.527  1.933  -2.055 C09 ZUY 14 
ZUY C11 C15 C 0 1 Y N N N N N 6.130  13.644 24.968 4.700  0.632  -0.475 C11 ZUY 15 
ZUY C12 C16 C 0 1 N N N N N N 7.161  14.572 25.662 6.113  0.310  -0.887 C12 ZUY 16 
ZUY C14 C17 C 0 1 Y N N N N N 5.672  11.622 23.777 3.009  0.736  1.218  C14 ZUY 17 
ZUY C18 C18 C 0 1 N N N N N N 3.228  8.003  25.166 -3.309 1.384  -0.017 C18 ZUY 18 
ZUY C19 C19 C 0 1 N N N N N N 2.096  6.992  25.270 -4.373 2.353  0.503  C19 ZUY 19 
ZUY N01 N1  N 0 1 N N N N N N -2.459 11.402 24.199 0.708  -3.940 -0.936 N01 ZUY 20 
ZUY N04 N2  N 0 1 Y N N N N N 0.578  11.017 23.703 0.302  -1.045 0.009  N04 ZUY 21 
ZUY N16 N3  N 0 1 Y N N N N N 1.847  9.985  25.141 -1.637 -0.264 0.667  N16 ZUY 22 
ZUY N23 N4  N 0 1 Y N N N N N 0.129  9.512  26.830 -2.883 -2.396 0.301  N23 ZUY 23 
ZUY N25 N5  N 0 1 Y N N N N N -1.982 10.293 26.258 -1.601 -4.147 -0.495 N25 ZUY 24 
ZUY S06 S1  S 0 1 N N N N N N 3.175  10.913 22.914 0.447  1.581  0.760  S06 ZUY 25 
ZUY H1  H1  H 0 1 N N N N N N 4.493  14.994 25.388 4.114  1.262  -2.432 H1  ZUY 26 
ZUY H2  H2  H 0 1 N N N N N N 7.606  12.237 24.402 5.008  0.066  1.564  H2  ZUY 27 
ZUY H3  H3  H 0 1 N N N N N N 6.462  10.595 22.078 2.201  -0.491 2.765  H3  ZUY 28 
ZUY H4  H4  H 0 1 N N N N N N 7.103  10.040 23.661 3.428  0.677  3.309  H4  ZUY 29 
ZUY H5  H5  H 0 1 N N N N N N 5.438  9.591  23.159 1.790  1.236  2.896  H5  ZUY 30 
ZUY H6  H6  H 0 1 N N N N N N 3.896  9.992  25.670 -2.190 1.396  1.824  H6  ZUY 31 
ZUY H7  H7  H 0 1 N N N N N N 2.799  9.243  26.879 -3.414 0.109  1.716  H7  ZUY 32 
ZUY H8  H8  H 0 1 N N N N N N -1.319 7.250  23.574 -5.952 4.093  -2.350 H8  ZUY 33 
ZUY H9  H9  H 0 1 N N N N N N -1.570 9.291  28.022 -3.627 -4.282 -0.095 H9  ZUY 34 
ZUY H10 H10 H 0 1 N N N N N N 1.913  13.283 25.250 1.572  3.022  -2.072 H10 ZUY 35 
ZUY H11 H11 H 0 1 N N N N N N 2.391  14.750 24.331 1.782  1.542  -3.040 H11 ZUY 36 
ZUY H12 H12 H 0 1 N N N N N N 1.915  13.256 23.454 0.518  1.615  -1.788 H12 ZUY 37 
ZUY H13 H13 H 0 1 N N N N N N 7.560  15.290 24.930 6.738  1.194  -0.762 H13 ZUY 38 
ZUY H14 H14 H 0 1 N N N N N N 6.670  15.118 26.481 6.498  -0.498 -0.265 H14 ZUY 39 
ZUY H15 H15 H 0 1 N N N N N N 7.985  13.966 26.067 6.125  0.001  -1.932 H15 ZUY 40 
ZUY H16 H16 H 0 1 N N N N N N 4.115  7.557  25.639 -2.551 1.939  -0.569 H16 ZUY 41 
ZUY H17 H17 H 0 1 N N N N N N 3.427  8.168  24.097 -3.775 0.652  -0.676 H17 ZUY 42 
ZUY H18 H18 H 0 1 N N N N N N 1.793  6.971  26.327 -3.907 3.085  1.162  H18 ZUY 43 
ZUY H19 H19 H 0 1 N N N N N N 2.522  6.017  24.991 -5.132 1.798  1.055  H19 ZUY 44 
ZUY H20 H20 H 0 1 N N N N N N -3.370 11.397 24.611 0.755  -4.866 -1.220 H20 ZUY 45 
ZUY H21 H21 H 0 1 N N N N N N -2.173 12.346 24.035 1.506  -3.388 -0.946 H21 ZUY 46 
# 
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 
ZUY S06 C07 SING N N 1  
ZUY S06 C05 SING N N 2  
ZUY C15 C14 SING N N 3  
ZUY N04 C05 DOUB Y N 4  
ZUY N04 C03 SING Y N 5  
ZUY C14 C07 DOUB Y N 6  
ZUY C14 C13 SING Y N 7  
ZUY C07 C08 SING Y N 8  
ZUY C21 C20 TRIP N N 9  
ZUY C05 N16 SING Y N 10 
ZUY N01 C02 SING N N 11 
ZUY C09 C08 SING N N 12 
ZUY C08 C10 DOUB Y N 13 
ZUY C13 C11 DOUB Y N 14 
ZUY C20 C19 SING N N 15 
ZUY C03 C02 DOUB Y N 16 
ZUY C03 C22 SING Y N 17 
ZUY C10 C11 SING Y N 18 
ZUY C11 C12 SING N N 19 
ZUY C02 N25 SING Y N 20 
ZUY N16 C22 SING Y N 21 
ZUY N16 C17 SING N N 22 
ZUY C18 C19 SING N N 23 
ZUY C18 C17 SING N N 24 
ZUY C22 N23 DOUB Y N 25 
ZUY N25 C24 DOUB Y N 26 
ZUY N23 C24 SING Y N 27 
ZUY C10 H1  SING N N 28 
ZUY C13 H2  SING N N 29 
ZUY C15 H3  SING N N 30 
ZUY C15 H4  SING N N 31 
ZUY C15 H5  SING N N 32 
ZUY C17 H6  SING N N 33 
ZUY C17 H7  SING N N 34 
ZUY C21 H8  SING N N 35 
ZUY C24 H9  SING N N 36 
ZUY C09 H10 SING N N 37 
ZUY C09 H11 SING N N 38 
ZUY C09 H12 SING N N 39 
ZUY C12 H13 SING N N 40 
ZUY C12 H14 SING N N 41 
ZUY C12 H15 SING N N 42 
ZUY C18 H16 SING N N 43 
ZUY C18 H17 SING N N 44 
ZUY C19 H18 SING N N 45 
ZUY C19 H19 SING N N 46 
ZUY N01 H20 SING N N 47 
ZUY N01 H21 SING N N 48 
# 
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 
ZUY SMILES           ACDLabs              12.01 "Cc1cc(C)cc(C)c1Sc1nc2c(N)ncnc2n1CCCC#C"                                                                                            
ZUY InChI            InChI                1.06  "InChI=1S/C19H21N5S/c1-5-6-7-8-24-18-15(17(20)21-11-22-18)23-19(24)25-16-13(3)9-12(2)10-14(16)4/h1,9-11H,6-8H2,2-4H3,(H2,20,21,22)" 
ZUY InChIKey         InChI                1.06  FFJTXDGAXOSYBK-UHFFFAOYSA-N                                                                                                         
ZUY SMILES_CANONICAL CACTVS               3.385 "Cc1cc(C)c(Sc2nc3c(N)ncnc3n2CCCC#C)c(C)c1"                                                                                          
ZUY SMILES           CACTVS               3.385 "Cc1cc(C)c(Sc2nc3c(N)ncnc3n2CCCC#C)c(C)c1"                                                                                          
ZUY SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "Cc1cc(c(c(c1)C)Sc2nc3c(ncnc3n2CCCC#C)N)C"                                                                                          
ZUY SMILES           "OpenEye OEToolkits" 2.0.7 "Cc1cc(c(c(c1)C)Sc2nc3c(ncnc3n2CCCC#C)N)C"                                                                                          
# 
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 
ZUY "SYSTEMATIC NAME" ACDLabs              12.01 "9-(pent-4-yn-1-yl)-8-[(2,4,6-trimethylphenyl)sulfanyl]-9H-purin-6-amine" 
ZUY "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "9-pent-4-ynyl-8-(2,4,6-trimethylphenyl)sulfanyl-purin-6-amine"           
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
ZUY "Create component" 2023-04-05 RCSB 
ZUY "Initial release"  2024-10-09 RCSB 
# 
