data_JZY
# 
_chem_comp.id                                    JZY 
_chem_comp.name                                  "4-methyl-5-(6-{[4-(methylsulfonyl)piperazin-1-yl]methyl}-4-morpholin-4-ylthieno[3,2-d]pyrimidin-2-yl)pyrimidin-2-amine" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C21 H28 N8 O3 S2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2010-01-11 
_chem_comp.pdbx_modified_date                    2011-06-04 
_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                        504.629 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     JZY 
_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        ? 
_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 
JZY C1   C1   C 0 1 Y N N 21.360 62.633 22.226 -2.095 -1.375 0.009  C1   JZY 1  
JZY N2   N2   N 0 1 Y N N 22.594 62.171 21.925 -3.191 -0.659 0.219  N2   JZY 2  
JZY C3   C3   C 0 1 Y N N 23.558 62.936 21.349 -3.263 0.606  -0.187 C3   JZY 3  
JZY N4   N4   N 0 1 Y N N 23.378 64.252 21.031 -2.267 1.205  -0.807 N4   JZY 4  
JZY C5   C5   C 0 1 Y N N 22.194 64.835 21.269 -1.111 0.552  -1.064 C5   JZY 5  
JZY C6   C6   C 0 1 Y N N 21.123 64.051 21.876 -1.006 -0.778 -0.650 C6   JZY 6  
JZY S7   S7   S 0 1 Y N N 19.777 65.014 22.042 0.575  -1.407 -1.093 S7   JZY 7  
JZY C8   C8   C 0 1 Y N N 20.513 66.435 21.368 1.034  0.128  -1.812 C8   JZY 8  
JZY C9   C9   C 0 1 Y N N 21.837 66.191 20.980 0.052  1.008  -1.706 C9   JZY 9  
JZY N10  N10  N 0 1 N N N 20.443 61.742 22.816 -2.023 -2.690 0.438  N10  JZY 10 
JZY C11  C11  C 0 1 N N N 19.012 62.015 22.897 -3.269 -3.097 1.103  C11  JZY 11 
JZY C12  C12  C 0 1 N N N 18.606 61.678 24.318 -3.124 -4.534 1.612  C12  JZY 12 
JZY O13  O13  O 0 1 N N N 18.925 60.322 24.573 -2.790 -5.391 0.517  O13  JZY 13 
JZY C14  C14  C 0 1 N N N 20.331 60.142 24.643 -1.581 -5.024 -0.153 C14  JZY 14 
JZY C15  C15  C 0 1 N N N 20.973 60.459 23.308 -1.711 -3.592 -0.680 C15  JZY 15 
JZY C16  C16  C 0 1 Y N N 24.872 62.287 21.084 -4.508 1.369  0.069  C16  JZY 16 
JZY C17  C17  C 0 1 Y N N 25.472 61.498 22.057 -5.759 0.818  -0.225 C17  JZY 17 
JZY N18  N18  N 0 1 Y N N 26.656 60.930 21.803 -6.845 1.530  0.018  N18  JZY 18 
JZY C19  C19  C 0 1 Y N N 27.283 61.101 20.616 -6.760 2.749  0.531  C19  JZY 19 
JZY N20  N20  N 0 1 Y N N 26.760 61.839 19.612 -5.592 3.305  0.823  N20  JZY 20 
JZY C21  C21  C 0 1 Y N N 25.574 62.449 19.777 -4.461 2.655  0.615  C21  JZY 21 
JZY C22  C22  C 0 1 N N N 25.002 63.275 18.661 -3.139 3.293  0.956  C22  JZY 22 
JZY N23  N23  N 0 1 N N N 28.470 60.500 20.430 -7.920 3.460  0.769  N23  JZY 23 
JZY C24  C24  C 0 1 N N N 19.598 67.637 21.332 2.365  0.404  -2.461 C24  JZY 24 
JZY N25  N25  N 0 1 N N N 18.951 67.700 20.028 3.306  0.913  -1.454 N25  JZY 25 
JZY C26  C26  C 0 1 N N N 17.538 67.342 19.888 4.672  0.970  -1.990 C26  JZY 26 
JZY C27  C27  C 0 1 N N N 16.856 68.438 19.059 5.585  1.671  -0.979 C27  JZY 27 
JZY N28  N28  N 0 1 N N N 17.701 68.644 17.885 5.455  0.990  0.319  N28  JZY 28 
JZY C29  C29  C 0 1 N N N 19.020 69.202 18.140 4.103  0.773  0.857  C29  JZY 29 
JZY C30  C30  C 0 1 N N N 19.756 68.088 18.869 3.248  0.108  -0.226 C30  JZY 30 
JZY S31  S31  S 0 1 N N N 17.239 68.291 16.465 6.793  0.482  1.150  S31  JZY 31 
JZY O32  O32  O 0 1 N N N 16.359 67.142 16.428 6.323  -0.600 1.943  O32  JZY 32 
JZY O33  O33  O 0 1 N N N 18.391 67.948 15.677 7.775  0.279  0.144  O33  JZY 33 
JZY C34  C34  C 0 1 N N N 16.473 69.651 15.876 7.238  1.893  2.199  C34  JZY 34 
JZY H9   H9   H 0 1 N N N 22.493 66.920 20.528 0.139  2.014  -2.088 H9   JZY 35 
JZY H11  H11  H 0 1 N N N 18.805 63.072 22.674 -3.467 -2.431 1.943  H11  JZY 36 
JZY H11A H11A H 0 0 N N N 18.457 61.396 22.177 -4.095 -3.044 0.393  H11A JZY 37 
JZY H12  H12  H 0 1 N N N 19.149 62.326 25.022 -2.334 -4.576 2.362  H12  JZY 38 
JZY H12A H12A H 0 0 N N N 17.524 61.834 24.442 -4.065 -4.859 2.056  H12A JZY 39 
JZY H14  H14  H 0 1 N N N 20.743 60.814 25.410 -0.746 -5.081 0.545  H14  JZY 40 
JZY H14A H14A H 0 0 N N N 20.548 59.097 24.908 -1.407 -5.704 -0.987 H14A JZY 41 
JZY H15  H15  H 0 1 N N N 20.740 59.662 22.587 -2.511 -3.548 -1.419 H15  JZY 42 
JZY H15A H15A H 0 0 N N N 22.064 60.532 23.430 -0.771 -3.288 -1.142 H15A JZY 43 
JZY H17  H17  H 0 1 N N N 24.987 61.345 23.010 -5.835 -0.174 -0.643 H17  JZY 44 
JZY H22  H22  H 0 1 N N N 25.690 63.260 17.803 -2.724 3.766  0.066  H22  JZY 45 
JZY H22A H22A H 0 0 N N N 24.030 62.859 18.358 -3.287 4.045  1.731  H22A JZY 46 
JZY H22B H22B H 0 0 N N N 24.867 64.311 19.004 -2.450 2.530  1.317  H22B JZY 47 
JZY HN23 HN23 H 0 0 N N N 28.718 59.988 21.253 -8.782 3.066  0.560  HN23 JZY 48 
JZY HN2A HN2A H 0 0 N N N 28.408 59.873 19.654 -7.874 4.353  1.145  HN2A JZY 49 
JZY H24  H24  H 0 1 N N N 18.835 67.545 22.119 2.758  -0.517 -2.892 H24  JZY 50 
JZY H24A H24A H 0 0 N N N 20.184 68.553 21.499 2.238  1.148  -3.248 H24A JZY 51 
JZY H26  H26  H 0 1 N N N 17.444 66.371 19.379 5.035  -0.042 -2.168 H26  JZY 52 
JZY H26A H26A H 0 0 N N N 17.067 67.272 20.880 4.672  1.527  -2.927 H26A JZY 53 
JZY H27  H27  H 0 1 N N N 15.846 68.124 18.758 6.619  1.615  -1.319 H27  JZY 54 
JZY H27A H27A H 0 0 N N N 16.770 69.367 19.642 5.286  2.714  -0.877 H27A JZY 55 
JZY H29  H29  H 0 1 N N N 19.529 69.471 17.203 4.157  0.124  1.731  H29  JZY 56 
JZY H29A H29A H 0 0 N N N 18.958 70.111 18.756 3.662  1.730  1.136  H29A JZY 57 
JZY H30  H30  H 0 1 N N N 20.744 68.443 19.199 2.216  0.040  0.116  H30  JZY 58 
JZY H30A H30A H 0 0 N N N 19.891 67.226 18.200 3.632  -0.892 -0.429 H30A JZY 59 
JZY H34  H34  H 0 1 N N N 16.117 69.458 14.853 6.408  2.126  2.866  H34  JZY 60 
JZY H34A H34A H 0 0 N N N 15.617 69.898 16.521 8.120  1.644  2.789  H34A JZY 61 
JZY H34B H34B H 0 0 N N N 17.180 70.494 15.865 7.453  2.758  1.572  H34B JZY 62 
# 
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 
JZY C1  N2   DOUB Y N 1  
JZY C1  C6   SING Y N 2  
JZY C1  N10  SING N N 3  
JZY N2  C3   SING Y N 4  
JZY C3  N4   DOUB Y N 5  
JZY C3  C16  SING Y N 6  
JZY N4  C5   SING Y N 7  
JZY C5  C6   DOUB Y N 8  
JZY C5  C9   SING Y N 9  
JZY C6  S7   SING Y N 10 
JZY S7  C8   SING Y N 11 
JZY C8  C9   DOUB Y N 12 
JZY C8  C24  SING N N 13 
JZY N10 C11  SING N N 14 
JZY N10 C15  SING N N 15 
JZY C11 C12  SING N N 16 
JZY C12 O13  SING N N 17 
JZY O13 C14  SING N N 18 
JZY C14 C15  SING N N 19 
JZY C16 C17  DOUB Y N 20 
JZY C16 C21  SING Y N 21 
JZY C17 N18  SING Y N 22 
JZY N18 C19  DOUB Y N 23 
JZY C19 N20  SING Y N 24 
JZY C19 N23  SING N N 25 
JZY N20 C21  DOUB Y N 26 
JZY C21 C22  SING N N 27 
JZY C24 N25  SING N N 28 
JZY N25 C26  SING N N 29 
JZY N25 C30  SING N N 30 
JZY C26 C27  SING N N 31 
JZY C27 N28  SING N N 32 
JZY N28 C29  SING N N 33 
JZY N28 S31  SING N N 34 
JZY C29 C30  SING N N 35 
JZY S31 O32  DOUB N N 36 
JZY S31 O33  DOUB N N 37 
JZY S31 C34  SING N N 38 
JZY C9  H9   SING N N 39 
JZY C11 H11  SING N N 40 
JZY C11 H11A SING N N 41 
JZY C12 H12  SING N N 42 
JZY C12 H12A SING N N 43 
JZY C14 H14  SING N N 44 
JZY C14 H14A SING N N 45 
JZY C15 H15  SING N N 46 
JZY C15 H15A SING N N 47 
JZY C17 H17  SING N N 48 
JZY C22 H22  SING N N 49 
JZY C22 H22A SING N N 50 
JZY C22 H22B SING N N 51 
JZY N23 HN23 SING N N 52 
JZY N23 HN2A SING N N 53 
JZY C24 H24  SING N N 54 
JZY C24 H24A SING N N 55 
JZY C26 H26  SING N N 56 
JZY C26 H26A SING N N 57 
JZY C27 H27  SING N N 58 
JZY C27 H27A SING N N 59 
JZY C29 H29  SING N N 60 
JZY C29 H29A SING N N 61 
JZY C30 H30  SING N N 62 
JZY C30 H30A SING N N 63 
JZY C34 H34  SING N N 64 
JZY C34 H34A SING N N 65 
JZY C34 H34B SING N N 66 
# 
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 
JZY SMILES_CANONICAL CACTVS               3.352 "Cc1nc(N)ncc1c2nc3cc(CN4CCN(CC4)[S](C)(=O)=O)sc3c(n2)N5CCOCC5"                                                                                                             
JZY SMILES           CACTVS               3.352 "Cc1nc(N)ncc1c2nc3cc(CN4CCN(CC4)[S](C)(=O)=O)sc3c(n2)N5CCOCC5"                                                                                                             
JZY SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "Cc1c(cnc(n1)N)c2nc3cc(sc3c(n2)N4CCOCC4)CN5CCN(CC5)S(=O)(=O)C"                                                                                                             
JZY SMILES           "OpenEye OEToolkits" 1.7.0 "Cc1c(cnc(n1)N)c2nc3cc(sc3c(n2)N4CCOCC4)CN5CCN(CC5)S(=O)(=O)C"                                                                                                             
JZY InChI            InChI                1.03  "InChI=1S/C21H28N8O3S2/c1-14-16(12-23-21(22)24-14)19-25-17-11-15(13-27-3-5-29(6-4-27)34(2,30)31)33-18(17)20(26-19)28-7-9-32-10-8-28/h11-12H,3-10,13H2,1-2H3,(H2,22,23,24)" 
JZY InChIKey         InChI                1.03  XAZDYPNMXGDMSA-UHFFFAOYSA-N                                                                                                                                                
# 
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 
JZY "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.6.1 "4-methyl-5-[6-[(4-methylsulfonylpiperazin-1-yl)methyl]-4-morpholin-4-yl-thieno[3,2-d]pyrimidin-2-yl]pyrimidin-2-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 
JZY "Create component"     2010-01-11 RCSB 
JZY "Modify aromatic_flag" 2011-06-04 RCSB 
JZY "Modify descriptor"    2011-06-04 RCSB 
# 
