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 #