data_DJZ # _chem_comp.id DJZ _chem_comp.name "3,5-dimethyl-4-{[2-({1-[4-(methylsulfonyl)benzyl]piperidin-4-yl}amino)pyrimidin-4-yl]oxy}benzonitrile" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C26 H29 N5 O3 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2010-03-19 _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 491.605 _chem_comp.one_letter_code ? _chem_comp.three_letter_code DJZ _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 3M8Q _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 DJZ O1 O1 O 0 1 N N N 47.064 62.601 17.141 5.627 -0.757 -1.706 O1 DJZ 1 DJZ C2 C2 C 0 1 Y N N 47.535 62.289 15.880 4.422 -1.342 -1.499 C2 DJZ 2 DJZ N3 N3 N 0 1 Y N N 48.732 62.847 15.371 3.625 -0.915 -0.527 N3 DJZ 3 DJZ N4 N4 N 0 1 Y N N 48.599 61.692 13.210 2.020 -2.490 -1.072 N4 DJZ 4 DJZ C5 C5 C 0 1 Y N N 47.407 61.102 13.679 2.762 -2.961 -2.062 C5 DJZ 5 DJZ C6 C6 C 0 1 Y N N 49.265 62.591 14.100 2.446 -1.484 -0.322 C6 DJZ 6 DJZ C7 C7 C 0 1 Y N N 46.848 61.395 15.029 3.999 -2.395 -2.309 C7 DJZ 7 DJZ C8 C8 C 0 1 Y N N 47.863 63.386 18.011 5.986 0.268 -0.892 C8 DJZ 8 DJZ C9 C9 C 0 1 Y N N 47.959 64.807 17.758 6.679 0.009 0.285 C9 DJZ 9 DJZ C10 C10 C 0 1 Y N N 48.790 65.628 18.613 7.045 1.046 1.114 C10 DJZ 10 DJZ C11 C11 C 0 1 Y N N 49.499 65.031 19.734 6.719 2.361 0.770 C11 DJZ 11 DJZ C12 C12 C 0 1 Y N N 49.386 63.593 19.998 6.022 2.617 -0.414 C12 DJZ 12 DJZ C13 C13 C 0 1 Y N N 48.589 62.817 19.130 5.665 1.574 -1.240 C13 DJZ 13 DJZ C14 C14 C 0 1 N N N 48.580 61.357 19.472 4.919 1.850 -2.520 C14 DJZ 14 DJZ C15 C15 C 0 1 N N N 47.211 65.532 16.607 7.030 -1.409 0.654 C15 DJZ 15 DJZ C16 C16 C 0 1 N N N 50.282 65.928 20.533 7.097 3.443 1.629 C16 DJZ 16 DJZ N17 N17 N 0 1 N N N 50.431 63.204 13.716 1.639 -1.015 0.700 N17 DJZ 17 DJZ C18 C18 C 0 1 N N N 51.320 63.775 14.675 0.332 -1.631 0.943 C18 DJZ 18 DJZ C19 C19 C 0 1 N N N 52.738 63.680 14.119 -0.073 -1.414 2.403 C19 DJZ 19 DJZ C20 C20 C 0 1 N N N 53.563 64.498 15.063 -1.465 -2.005 2.635 C20 DJZ 20 DJZ N21 N21 N 0 1 N N N 53.190 65.911 15.024 -2.430 -1.355 1.739 N21 DJZ 21 DJZ C22 C22 C 0 1 N N N 51.877 66.028 15.700 -2.088 -1.590 0.330 C22 DJZ 22 DJZ C23 C23 C 0 1 N N N 50.788 65.254 14.893 -0.714 -0.986 0.030 C23 DJZ 23 DJZ N24 N24 N 0 1 N N N 50.904 66.641 21.168 7.397 4.300 2.310 N24 DJZ 24 DJZ C25 C25 C 0 1 N N N 54.234 66.674 15.709 -3.800 -1.799 2.029 C25 DJZ 25 DJZ C26 C26 C 0 1 Y N N 54.039 68.193 15.518 -4.778 -0.940 1.270 C26 DJZ 26 DJZ C27 C27 C 0 1 Y N N 54.523 69.039 16.567 -5.176 -1.306 -0.003 C27 DJZ 27 DJZ C28 C28 C 0 1 Y N N 54.323 70.436 16.376 -6.073 -0.518 -0.700 C28 DJZ 28 DJZ C29 C29 C 0 1 Y N N 53.667 71.065 15.210 -6.572 0.636 -0.124 C29 DJZ 29 DJZ C30 C30 C 0 1 Y N N 53.177 70.184 14.128 -6.174 1.001 1.148 C30 DJZ 30 DJZ C31 C31 C 0 1 Y N N 53.366 68.785 14.287 -5.281 0.211 1.847 C31 DJZ 31 DJZ S32 S32 S 0 1 N N N 53.477 72.901 15.124 -7.714 1.640 -1.013 S32 DJZ 32 DJZ O33 O33 O 0 1 N N N 54.246 73.098 13.917 -7.534 2.941 -0.469 O33 DJZ 33 DJZ O34 O34 O 0 1 N N N 52.044 73.155 14.905 -7.429 1.371 -2.379 O34 DJZ 34 DJZ C35 C35 C 0 1 N N N 54.474 73.498 16.537 -9.343 0.981 -0.562 C35 DJZ 35 DJZ H5 H5 H 0 1 N N N 46.880 60.413 13.036 2.407 -3.782 -2.668 H5 DJZ 36 DJZ H7 H7 H 0 1 N N N 45.929 60.929 15.353 4.623 -2.761 -3.111 H7 DJZ 37 DJZ H10 H10 H 0 1 N N N 48.884 66.686 18.418 7.583 0.844 2.028 H10 DJZ 38 DJZ H12 H12 H 0 1 N N N 49.899 63.140 20.834 5.768 3.632 -0.683 H12 DJZ 39 DJZ H14 H14 H 0 1 N N N 49.399 60.850 18.941 3.847 1.831 -2.328 H14 DJZ 40 DJZ H14A H14A H 0 0 N N N 48.715 61.234 20.557 5.202 2.831 -2.902 H14A DJZ 41 DJZ H14B H14B H 0 0 N N N 47.619 60.916 19.170 5.170 1.087 -3.258 H14B DJZ 42 DJZ H15 H15 H 0 1 N N N 46.226 65.868 16.964 8.005 -1.662 0.239 H15 DJZ 43 DJZ H15A H15A H 0 0 N N N 47.799 66.402 16.279 7.062 -1.505 1.740 H15A DJZ 44 DJZ H15B H15B H 0 0 N N N 47.078 64.839 15.763 6.277 -2.087 0.252 H15B DJZ 45 DJZ HN17 HN17 H 0 0 N N N 50.961 62.503 13.240 1.939 -0.279 1.256 HN17 DJZ 46 DJZ H18 H18 H 0 1 N N N 51.352 63.266 15.650 0.389 -2.699 0.735 H18 DJZ 47 DJZ H19 H19 H 0 1 N N N 53.085 62.636 14.089 0.646 -1.907 3.057 H19 DJZ 48 DJZ H19A H19A H 0 0 N N N 52.792 64.079 13.095 -0.090 -0.346 2.621 H19A DJZ 49 DJZ H20 H20 H 0 1 N N N 53.409 64.120 16.085 -1.443 -3.076 2.430 H20 DJZ 50 DJZ H20A H20A H 0 0 N N N 54.622 64.404 14.779 -1.762 -1.840 3.670 H20A DJZ 51 DJZ H22 H22 H 0 1 N N N 51.950 65.602 16.712 -2.063 -2.662 0.136 H22 DJZ 52 DJZ H22A H22A H 0 0 N N N 51.595 67.089 15.764 -2.838 -1.122 -0.308 H22A DJZ 53 DJZ H23 H23 H 0 1 N N N 50.617 65.742 13.922 -0.742 0.089 0.210 H23 DJZ 54 DJZ H23A H23A H 0 0 N N N 49.841 65.238 15.453 -0.454 -1.174 -1.012 H23A DJZ 55 DJZ H25 H25 H 0 1 N N N 54.195 66.443 16.784 -3.917 -2.839 1.725 H25 DJZ 56 DJZ H25A H25A H 0 0 N N N 55.212 66.387 15.296 -3.992 -1.709 3.098 H25A DJZ 57 DJZ H27 H27 H 0 1 N N N 55.009 68.643 17.447 -4.786 -2.207 -0.452 H27 DJZ 58 DJZ H28 H28 H 0 1 N N N 54.683 71.095 17.152 -6.383 -0.803 -1.694 H28 DJZ 59 DJZ H30 H30 H 0 1 N N N 52.694 70.589 13.251 -6.564 1.902 1.598 H30 DJZ 60 DJZ H31 H31 H 0 1 N N N 53.021 68.120 13.509 -4.973 0.494 2.843 H31 DJZ 61 DJZ H35 H35 H 0 1 N N N 54.430 74.596 16.580 -9.482 1.063 0.516 H35 DJZ 62 DJZ H35A H35A H 0 0 N N N 54.073 73.078 17.472 -10.120 1.551 -1.072 H35A DJZ 63 DJZ H35B H35B H 0 0 N N N 55.519 73.178 16.409 -9.406 -0.066 -0.858 H35B DJZ 64 # 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 DJZ O1 C2 SING N N 1 DJZ O1 C8 SING N N 2 DJZ C2 N3 DOUB Y N 3 DJZ C2 C7 SING Y N 4 DJZ N3 C6 SING Y N 5 DJZ N4 C5 SING Y N 6 DJZ N4 C6 DOUB Y N 7 DJZ C5 C7 DOUB Y N 8 DJZ C6 N17 SING N N 9 DJZ C8 C9 DOUB Y N 10 DJZ C8 C13 SING Y N 11 DJZ C9 C10 SING Y N 12 DJZ C9 C15 SING N N 13 DJZ C10 C11 DOUB Y N 14 DJZ C11 C12 SING Y N 15 DJZ C11 C16 SING N N 16 DJZ C12 C13 DOUB Y N 17 DJZ C13 C14 SING N N 18 DJZ C16 N24 TRIP N N 19 DJZ N17 C18 SING N N 20 DJZ C18 C19 SING N N 21 DJZ C18 C23 SING N N 22 DJZ C19 C20 SING N N 23 DJZ C20 N21 SING N N 24 DJZ N21 C22 SING N N 25 DJZ N21 C25 SING N N 26 DJZ C22 C23 SING N N 27 DJZ C25 C26 SING N N 28 DJZ C26 C27 DOUB Y N 29 DJZ C26 C31 SING Y N 30 DJZ C27 C28 SING Y N 31 DJZ C28 C29 DOUB Y N 32 DJZ C29 C30 SING Y N 33 DJZ C29 S32 SING N N 34 DJZ C30 C31 DOUB Y N 35 DJZ S32 O33 DOUB N N 36 DJZ S32 O34 DOUB N N 37 DJZ S32 C35 SING N N 38 DJZ C5 H5 SING N N 39 DJZ C7 H7 SING N N 40 DJZ C10 H10 SING N N 41 DJZ C12 H12 SING N N 42 DJZ C14 H14 SING N N 43 DJZ C14 H14A SING N N 44 DJZ C14 H14B SING N N 45 DJZ C15 H15 SING N N 46 DJZ C15 H15A SING N N 47 DJZ C15 H15B SING N N 48 DJZ N17 HN17 SING N N 49 DJZ C18 H18 SING N N 50 DJZ C19 H19 SING N N 51 DJZ C19 H19A SING N N 52 DJZ C20 H20 SING N N 53 DJZ C20 H20A SING N N 54 DJZ C22 H22 SING N N 55 DJZ C22 H22A SING N N 56 DJZ C23 H23 SING N N 57 DJZ C23 H23A SING N N 58 DJZ C25 H25 SING N N 59 DJZ C25 H25A SING N N 60 DJZ C27 H27 SING N N 61 DJZ C28 H28 SING N N 62 DJZ C30 H30 SING N N 63 DJZ C31 H31 SING N N 64 DJZ C35 H35 SING N N 65 DJZ C35 H35A SING N N 66 DJZ C35 H35B SING N N 67 # 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 DJZ SMILES ACDLabs 12.01 "N#Cc4cc(c(Oc1nc(ncc1)NC3CCN(Cc2ccc(cc2)S(=O)(=O)C)CC3)c(c4)C)C" DJZ SMILES_CANONICAL CACTVS 3.370 "Cc1cc(cc(C)c1Oc2ccnc(NC3CCN(CC3)Cc4ccc(cc4)[S](C)(=O)=O)n2)C#N" DJZ SMILES CACTVS 3.370 "Cc1cc(cc(C)c1Oc2ccnc(NC3CCN(CC3)Cc4ccc(cc4)[S](C)(=O)=O)n2)C#N" DJZ SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "Cc1cc(cc(c1Oc2ccnc(n2)NC3CCN(CC3)Cc4ccc(cc4)S(=O)(=O)C)C)C#N" DJZ SMILES "OpenEye OEToolkits" 1.7.0 "Cc1cc(cc(c1Oc2ccnc(n2)NC3CCN(CC3)Cc4ccc(cc4)S(=O)(=O)C)C)C#N" DJZ InChI InChI 1.03 "InChI=1S/C26H29N5O3S/c1-18-14-21(16-27)15-19(2)25(18)34-24-8-11-28-26(30-24)29-22-9-12-31(13-10-22)17-20-4-6-23(7-5-20)35(3,32)33/h4-8,11,14-15,22H,9-10,12-13,17H2,1-3H3,(H,28,29,30)" DJZ InChIKey InChI 1.03 LPBHCIIMBZNWQE-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 DJZ "SYSTEMATIC NAME" ACDLabs 12.01 "3,5-dimethyl-4-{[2-({1-[4-(methylsulfonyl)benzyl]piperidin-4-yl}amino)pyrimidin-4-yl]oxy}benzonitrile" DJZ "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.0 "3,5-dimethyl-4-[2-[[1-[(4-methylsulfonylphenyl)methyl]piperidin-4-yl]amino]pyrimidin-4-yl]oxy-benzenecarbonitrile" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site DJZ "Create component" 2010-03-19 RCSB DJZ "Modify aromatic_flag" 2011-06-04 RCSB DJZ "Modify descriptor" 2011-06-04 RCSB #