data_JZX # _chem_comp.id JZX _chem_comp.name "5-(6-{[4-(methylsulfonyl)piperazin-1-yl]methyl}-4-morpholin-4-ylthieno[3,2-d]pyrimidin-2-yl)pyridin-2-amine" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C21 H27 N7 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 489.614 _chem_comp.one_letter_code ? _chem_comp.three_letter_code JZX _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 3L16 _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 JZX C1 C1 C 0 1 Y N N 22.887 62.178 21.022 3.469 -0.754 -0.192 C1 JZX 1 JZX N1 N1 N 0 1 Y N N 22.687 63.465 20.623 2.429 -1.450 -0.606 N1 JZX 2 JZX O1 O1 O 0 1 N N N 18.062 59.557 24.048 2.508 5.119 0.925 O1 JZX 3 JZX S1 S1 S 0 1 Y N N 19.084 64.236 21.636 -0.343 1.116 -1.445 S1 JZX 4 JZX C2 C2 C 0 1 Y N N 20.677 62.006 21.870 2.370 1.257 -0.465 C2 JZX 5 JZX N2 N2 N 0 1 Y N N 21.899 61.483 21.642 3.452 0.573 -0.118 N2 JZX 6 JZX O2 O2 O 0 1 N N N 14.958 66.291 15.876 -6.730 1.046 1.237 O2 JZX 7 JZX S2 S2 S 0 1 N N N 16.112 67.148 15.847 -6.892 -0.351 1.032 S2 JZX 8 JZX C3 C3 C 0 1 Y N N 21.477 64.031 20.853 1.283 -0.838 -0.980 C3 JZX 9 JZX N3 N3 N 0 1 N N N 18.342 67.175 19.561 -3.155 -1.108 -1.111 N3 JZX 10 JZX O3 O3 O 0 1 N N N 16.896 66.880 14.674 -7.793 -0.847 0.052 O3 JZX 11 JZX C4 C4 C 0 1 Y N N 20.482 63.318 21.477 1.236 0.557 -0.913 C4 JZX 12 JZX N4 N4 N 0 1 N N N 19.744 61.227 22.594 2.357 2.640 -0.386 N4 JZX 13 JZX C5 C5 C 0 1 Y N N 19.909 65.473 20.862 -0.879 -0.530 -1.735 C5 JZX 14 JZX N5 N5 N 0 1 N N N 17.045 66.838 17.122 -5.404 -0.863 0.516 N5 JZX 15 JZX C6 C6 C 0 1 Y N N 21.118 65.232 20.544 0.081 -1.394 -1.444 C6 JZX 16 JZX N6 N6 N 0 1 Y N N 26.273 61.334 19.714 6.911 -1.414 1.015 N6 JZX 17 JZX C7 C7 C 0 1 N N N 19.253 66.838 20.673 -2.245 -0.909 -2.247 C7 JZX 18 JZX N7 N7 N 0 1 N N N 27.812 59.669 20.199 8.170 -3.362 1.362 N7 JZX 19 JZX C8 C8 C 0 1 Y N N 24.192 61.491 20.813 4.698 -1.477 0.211 C8 JZX 20 JZX C9 C9 C 0 1 N N N 17.191 66.256 19.471 -4.423 -1.705 -1.552 C9 JZX 21 JZX C10 C10 C 0 1 N N N 16.262 66.755 18.376 -5.269 -2.063 -0.325 C10 JZX 22 JZX C11 C11 C 0 1 N N N 18.130 67.836 17.234 -4.184 -0.131 0.885 C11 JZX 23 JZX C12 C12 C 0 1 N N N 19.090 67.337 18.299 -3.381 0.151 -0.390 C12 JZX 24 JZX C13 C13 C 0 1 N N N 20.188 59.846 22.892 3.645 3.151 0.107 C13 JZX 25 JZX C14 C14 C 0 1 N N N 19.483 59.421 24.172 3.607 4.682 0.122 C14 JZX 26 JZX C15 C15 C 0 1 N N N 17.624 60.839 23.573 1.238 4.640 0.474 C15 JZX 27 JZX C16 C16 C 0 1 N N N 18.315 61.245 22.261 1.252 3.109 0.463 C16 JZX 28 JZX C17 C17 C 0 1 Y N N 25.102 61.960 19.882 5.816 -0.776 0.654 C17 JZX 29 JZX C18 C18 C 0 1 Y N N 26.617 60.246 20.427 6.994 -2.736 0.971 C18 JZX 30 JZX C19 C19 C 0 1 Y N N 24.530 60.363 21.572 4.751 -2.875 0.153 C19 JZX 31 JZX C20 C20 C 0 1 Y N N 25.752 59.733 21.377 5.917 -3.505 0.539 C20 JZX 32 JZX C21 C21 C 0 1 N N N 15.577 68.729 15.840 -7.140 -1.202 2.614 C21 JZX 33 JZX H6 H6 H 0 1 N N N 21.770 65.951 20.069 -0.053 -2.460 -1.556 H6 JZX 34 JZX H7 H7 H 0 1 N N N 20.092 67.542 20.572 -2.175 -1.832 -2.823 H7 JZX 35 JZX H7A H7A H 0 1 N N N 18.655 66.991 21.583 -2.628 -0.111 -2.884 H7A JZX 36 JZX HN7 HN7 H 0 1 N N N 28.295 60.174 19.484 8.923 -2.832 1.665 HN7 JZX 37 JZX HN7A HN7A H 0 0 N N N 28.354 59.681 21.039 8.237 -4.329 1.333 HN7A JZX 38 JZX H9 H9 H 0 1 N N N 17.542 65.242 19.229 -4.966 -0.990 -2.171 H9 JZX 39 JZX H9A H9A H 0 1 N N N 16.656 66.233 20.432 -4.220 -2.607 -2.129 H9A JZX 40 JZX H10 H10 H 0 1 N N N 15.867 67.747 18.640 -4.776 -2.853 0.242 H10 JZX 41 JZX H10A H10A H 0 0 N N N 15.420 66.058 18.249 -6.255 -2.399 -0.645 H10A JZX 42 JZX H11 H11 H 0 1 N N N 18.651 67.941 16.271 -4.452 0.810 1.364 H11 JZX 43 JZX H11A H11A H 0 0 N N N 17.719 68.815 17.521 -3.586 -0.735 1.567 H11A JZX 44 JZX H12 H12 H 0 1 N N N 19.904 68.064 18.438 -2.421 0.595 -0.124 H12 JZX 45 JZX H12A H12A H 0 0 N N N 19.518 66.371 17.992 -3.938 0.840 -1.025 H12A JZX 46 JZX H13 H13 H 0 1 N N N 19.920 59.171 22.066 3.821 2.782 1.117 H13 JZX 47 JZX H13A H13A H 0 0 N N N 21.279 59.816 23.029 4.446 2.813 -0.550 H13A JZX 48 JZX H14 H14 H 0 1 N N N 19.831 60.057 24.999 3.484 5.053 -0.896 H14 JZX 49 JZX H14A H14A H 0 0 N N N 19.724 58.368 24.379 4.538 5.064 0.540 H14A JZX 50 JZX H15 H15 H 0 1 N N N 16.539 60.794 23.397 0.456 4.992 1.147 H15 JZX 51 JZX H15A H15A H 0 0 N N N 17.858 61.593 24.339 1.047 5.009 -0.533 H15A JZX 52 JZX H16 H16 H 0 1 N N N 17.993 62.244 21.931 0.306 2.739 0.065 H16 JZX 53 JZX H16A H16A H 0 0 N N N 18.083 60.538 21.451 1.390 2.738 1.478 H16A JZX 54 JZX H17 H17 H 0 1 N N N 24.867 62.832 19.290 5.786 0.303 0.703 H17 JZX 55 JZX H19 H19 H 0 1 N N N 23.839 59.983 22.310 3.899 -3.447 -0.186 H19 JZX 56 JZX H20 H20 H 0 1 N N N 26.021 58.861 21.955 5.993 -4.582 0.506 H20 JZX 57 JZX H21 H21 H 0 1 N N N 16.441 69.409 15.818 -8.107 -0.920 3.031 H21 JZX 58 JZX H21A H21A H 0 0 N N N 14.953 68.901 14.951 -7.114 -2.280 2.454 H21A JZX 59 JZX H21B H21B H 0 0 N N N 14.984 68.919 16.747 -6.349 -0.919 3.308 H21B JZX 60 # 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 JZX C1 N1 DOUB Y N 1 JZX C1 N2 SING Y N 2 JZX C1 C8 SING Y N 3 JZX N1 C3 SING Y N 4 JZX O1 C14 SING N N 5 JZX O1 C15 SING N N 6 JZX S1 C4 SING Y N 7 JZX S1 C5 SING Y N 8 JZX C2 N2 DOUB Y N 9 JZX C2 C4 SING Y N 10 JZX C2 N4 SING N N 11 JZX O2 S2 DOUB N N 12 JZX S2 O3 DOUB N N 13 JZX S2 N5 SING N N 14 JZX S2 C21 SING N N 15 JZX C3 C4 DOUB Y N 16 JZX C3 C6 SING Y N 17 JZX N3 C7 SING N N 18 JZX N3 C9 SING N N 19 JZX N3 C12 SING N N 20 JZX N4 C13 SING N N 21 JZX N4 C16 SING N N 22 JZX C5 C6 DOUB Y N 23 JZX C5 C7 SING N N 24 JZX N5 C10 SING N N 25 JZX N5 C11 SING N N 26 JZX N6 C17 DOUB Y N 27 JZX N6 C18 SING Y N 28 JZX N7 C18 SING N N 29 JZX C8 C17 SING Y N 30 JZX C8 C19 DOUB Y N 31 JZX C9 C10 SING N N 32 JZX C11 C12 SING N N 33 JZX C13 C14 SING N N 34 JZX C15 C16 SING N N 35 JZX C18 C20 DOUB Y N 36 JZX C19 C20 SING Y N 37 JZX C6 H6 SING N N 38 JZX C7 H7 SING N N 39 JZX C7 H7A SING N N 40 JZX N7 HN7 SING N N 41 JZX N7 HN7A SING N N 42 JZX C9 H9 SING N N 43 JZX C9 H9A SING N N 44 JZX C10 H10 SING N N 45 JZX C10 H10A SING N N 46 JZX C11 H11 SING N N 47 JZX C11 H11A SING N N 48 JZX C12 H12 SING N N 49 JZX C12 H12A SING N N 50 JZX C13 H13 SING N N 51 JZX C13 H13A SING N N 52 JZX C14 H14 SING N N 53 JZX C14 H14A SING N N 54 JZX C15 H15 SING N N 55 JZX C15 H15A SING N N 56 JZX C16 H16 SING N N 57 JZX C16 H16A SING N N 58 JZX C17 H17 SING N N 59 JZX C19 H19 SING N N 60 JZX C20 H20 SING N N 61 JZX C21 H21 SING N N 62 JZX C21 H21A SING N N 63 JZX C21 H21B SING N N 64 # 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 JZX SMILES_CANONICAL CACTVS 3.352 "C[S](=O)(=O)N1CCN(CC1)Cc2sc3c(c2)nc(nc3N4CCOCC4)c5ccc(N)nc5" JZX SMILES CACTVS 3.352 "C[S](=O)(=O)N1CCN(CC1)Cc2sc3c(c2)nc(nc3N4CCOCC4)c5ccc(N)nc5" JZX SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "CS(=O)(=O)N1CCN(CC1)Cc2cc3c(s2)c(nc(n3)c4ccc(nc4)N)N5CCOCC5" JZX SMILES "OpenEye OEToolkits" 1.7.0 "CS(=O)(=O)N1CCN(CC1)Cc2cc3c(s2)c(nc(n3)c4ccc(nc4)N)N5CCOCC5" JZX InChI InChI 1.03 "InChI=1S/C21H27N7O3S2/c1-33(29,30)28-6-4-26(5-7-28)14-16-12-17-19(32-16)21(27-8-10-31-11-9-27)25-20(24-17)15-2-3-18(22)23-13-15/h2-3,12-13H,4-11,14H2,1H3,(H2,22,23)" JZX InChIKey InChI 1.03 JEHTXQHLTKVUGY-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 JZX "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.6.1 "5-[6-[(4-methylsulfonylpiperazin-1-yl)methyl]-4-morpholin-4-yl-thieno[3,2-d]pyrimidin-2-yl]pyridin-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 JZX "Create component" 2010-01-11 RCSB JZX "Modify aromatic_flag" 2011-06-04 RCSB JZX "Modify descriptor" 2011-06-04 RCSB #