data_CZ4 # _chem_comp.id CZ4 _chem_comp.name "5-chloro-N~2~-{5-methyl-4-(1-methylpiperidin-4-yl)-2-[(propan-2-yl)oxy]phenyl}-N~4~-{1-methyl-3-[(propan-2-yl)sulfonyl]-1H-pyrazol-4-yl}pyrimidine-2,4-diamine" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C27 H38 Cl N7 O3 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2016-03-10 _chem_comp.pdbx_modified_date 2016-04-29 _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 576.154 _chem_comp.one_letter_code ? _chem_comp.three_letter_code CZ4 _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 5IMX _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site PDBJ # 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 CZ4 C1 C1 C 0 1 Y N N 23.085 8.829 8.143 2.204 -0.058 -0.233 C1 CZ4 1 CZ4 C2 C2 C 0 1 Y N N 21.709 8.597 8.094 2.531 1.231 -0.629 C2 CZ4 2 CZ4 C3 C3 C 0 1 Y N N 21.183 7.494 7.371 3.856 1.616 -0.699 C3 CZ4 3 CZ4 C4 C4 C 0 1 Y N N 22.120 6.596 6.659 4.858 0.720 -0.375 C4 CZ4 4 CZ4 C5 C5 C 0 1 Y N N 23.469 6.862 6.727 4.540 -0.566 0.020 C5 CZ4 5 CZ4 C6 C6 C 0 1 Y N N 24.005 7.914 7.429 3.213 -0.958 0.098 C6 CZ4 6 CZ4 C7 C7 C 0 1 N N N 19.692 7.304 7.348 4.210 3.016 -1.130 C7 CZ4 7 CZ4 C9 C8 C 0 1 N N N 26.443 7.186 7.665 3.985 -3.129 0.688 C9 CZ4 8 CZ4 C10 C9 C 0 1 N N N 27.679 7.800 7.018 4.582 -2.910 2.079 C10 CZ4 9 CZ4 C11 C10 C 0 1 N N N 26.301 5.747 7.185 3.477 -4.568 0.572 C11 CZ4 10 CZ4 C13 C11 C 0 1 Y N N 23.051 11.013 9.134 -0.117 0.478 0.154 C13 CZ4 11 CZ4 C15 C12 C 0 1 Y N N 23.173 12.923 10.485 -0.660 2.621 0.809 C15 CZ4 12 CZ4 C16 C13 C 0 1 Y N N 21.895 13.240 10.133 -2.000 2.285 0.778 C16 CZ4 13 CZ4 O38 O1 O 0 1 N N N 15.878 13.824 7.697 -6.423 0.664 1.151 O38 CZ4 14 CZ4 S25 S1 S 0 1 N N N 16.861 13.109 8.465 -6.814 -0.355 0.240 S25 CZ4 15 CZ4 O37 O2 O 0 1 N N N 17.682 14.122 9.114 -7.740 -1.363 0.622 O37 CZ4 16 CZ4 C26 C14 C 0 1 N N N 15.989 12.178 9.571 -7.279 0.364 -1.359 C26 CZ4 17 CZ4 C28 C15 C 0 1 N N N 16.927 11.522 10.593 -8.503 1.264 -1.176 C28 CZ4 18 CZ4 C27 C16 C 0 1 N N N 15.115 11.124 8.860 -6.114 1.192 -1.904 C27 CZ4 19 CZ4 C24 C17 C 0 1 Y N N 17.877 12.176 7.543 -5.324 -1.236 -0.091 C24 CZ4 20 CZ4 N23 N1 N 0 1 Y N N 17.475 11.372 6.534 -5.241 -2.487 -0.467 N23 CZ4 21 CZ4 N22 N2 N 0 1 Y N N 18.682 10.768 6.093 -3.888 -2.809 -0.632 N22 CZ4 22 CZ4 C36 C18 C 0 1 N N N 18.494 9.822 4.959 -3.356 -4.110 -1.046 C36 CZ4 23 CZ4 C21 C19 C 0 1 Y N N 19.770 11.129 6.780 -3.157 -1.702 -0.340 C21 CZ4 24 CZ4 C20 C20 C 0 1 Y N N 19.342 12.046 7.737 -4.025 -0.715 -0.002 C20 CZ4 25 CZ4 N19 N3 N 0 1 N N N 19.925 12.702 8.780 -3.683 0.600 0.367 N19 CZ4 26 CZ4 C17 C21 C 0 1 Y N N 21.156 12.365 9.217 -2.352 0.982 0.413 C17 CZ4 27 CZ4 CL1 CL1 CL 0 0 N N N 21.119 14.686 10.787 -3.219 3.453 1.182 CL1 CZ4 28 CZ4 N18 N4 N 0 1 Y N N 21.796 11.289 8.771 -1.390 0.116 0.111 N18 CZ4 29 CZ4 N14 N5 N 0 1 Y N N 23.730 11.813 9.983 0.245 1.706 0.496 N14 CZ4 30 CZ4 N12 N6 N 0 1 N N N 23.669 9.879 8.740 0.861 -0.451 -0.162 N12 CZ4 31 CZ4 O8 O3 O 0 1 N N N 25.362 8.128 7.434 2.898 -2.223 0.488 O8 CZ4 32 CZ4 C29 C22 C 0 1 N N N 21.843 5.381 5.828 6.302 1.144 -0.459 C29 CZ4 33 CZ4 C34 C23 C 0 1 N N N 20.652 4.531 6.236 6.995 0.868 0.877 C34 CZ4 34 CZ4 C33 C24 C 0 1 N N N 20.699 3.215 5.472 8.475 1.244 0.766 C33 CZ4 35 CZ4 N32 N7 N 0 1 N N N 21.832 3.138 4.509 9.102 0.457 -0.303 N32 CZ4 36 CZ4 C32 C25 C 0 1 N N N 21.748 1.864 3.766 9.052 -0.979 0.001 C32 CZ4 37 CZ4 C31 C26 C 0 1 N N N 21.896 4.305 3.590 8.484 0.742 -1.604 C31 CZ4 38 CZ4 C30 C27 C 0 1 N N N 21.718 5.637 4.330 7.005 0.351 -1.564 C30 CZ4 39 CZ4 H1 H1 H 0 1 N N N 21.037 9.265 8.612 1.750 1.933 -0.883 H1 CZ4 40 CZ4 H2 H2 H 0 1 N N N 24.145 6.206 6.198 5.325 -1.263 0.273 H2 CZ4 41 CZ4 H3 H3 H 0 1 N N N 19.390 6.664 8.190 4.385 3.634 -0.249 H3 CZ4 42 CZ4 H4 H4 H 0 1 N N N 19.196 8.282 7.436 5.113 2.991 -1.741 H4 CZ4 43 CZ4 H5 H5 H 0 1 N N N 19.398 6.827 6.401 3.389 3.436 -1.711 H5 CZ4 44 CZ4 H6 H6 H 0 1 N N N 26.632 7.147 8.748 4.750 -2.952 -0.068 H6 CZ4 45 CZ4 H7 H7 H 0 1 N N N 27.793 8.840 7.357 5.410 -3.602 2.232 H7 CZ4 46 CZ4 H8 H8 H 0 1 N N N 28.569 7.221 7.306 4.944 -1.885 2.162 H8 CZ4 47 CZ4 H9 H9 H 0 1 N N N 27.568 7.781 5.924 3.817 -3.087 2.835 H9 CZ4 48 CZ4 H10 H10 H 0 1 N N N 25.411 5.292 7.645 2.711 -4.745 1.328 H10 CZ4 49 CZ4 H11 H11 H 0 1 N N N 26.194 5.735 6.090 3.051 -4.724 -0.419 H11 CZ4 50 CZ4 H12 H12 H 0 1 N N N 27.195 5.175 7.472 4.305 -5.259 0.725 H12 CZ4 51 CZ4 H13 H13 H 0 1 N N N 23.729 13.558 11.159 -0.354 3.619 1.087 H13 CZ4 52 CZ4 H14 H14 H 0 1 N N N 15.324 12.870 10.108 -7.518 -0.435 -2.061 H14 CZ4 53 CZ4 H15 H15 H 0 1 N N N 16.337 10.922 11.301 -8.264 2.063 -0.474 H15 CZ4 54 CZ4 H16 H16 H 0 1 N N N 17.642 10.871 10.069 -8.783 1.696 -2.137 H16 CZ4 55 CZ4 H17 H17 H 0 1 N N N 17.475 12.302 11.141 -9.333 0.675 -0.787 H17 CZ4 56 CZ4 H18 H18 H 0 1 N N N 14.563 10.538 9.610 -5.876 1.990 -1.202 H18 CZ4 57 CZ4 H19 H19 H 0 1 N N N 14.402 11.629 8.192 -5.242 0.550 -2.034 H19 CZ4 58 CZ4 H20 H20 H 0 1 N N N 15.757 10.453 8.270 -6.394 1.624 -2.865 H20 CZ4 59 CZ4 H21 H21 H 0 1 N N N 17.429 9.783 4.686 -3.275 -4.140 -2.132 H21 CZ4 60 CZ4 H22 H22 H 0 1 N N N 19.081 10.165 4.094 -2.371 -4.257 -0.604 H22 CZ4 61 CZ4 H23 H23 H 0 1 N N N 18.833 8.819 5.258 -4.027 -4.901 -0.710 H23 CZ4 62 CZ4 H24 H24 H 0 1 N N N 20.780 10.779 6.624 -2.080 -1.622 -0.371 H24 CZ4 63 CZ4 H25 H25 H 0 1 N N N 19.431 13.447 9.229 -4.379 1.238 0.588 H25 CZ4 64 CZ4 H26 H26 H 0 1 N N N 24.653 9.816 8.909 0.616 -1.374 -0.333 H26 CZ4 65 CZ4 H27 H27 H 0 1 N N N 22.723 4.732 5.943 6.356 2.210 -0.684 H27 CZ4 66 CZ4 H28 H28 H 0 1 N N N 19.720 5.063 5.997 6.526 1.463 1.661 H28 CZ4 67 CZ4 H29 H29 H 0 1 N N N 20.694 4.332 7.317 6.906 -0.191 1.122 H29 CZ4 68 CZ4 H30 H30 H 0 1 N N N 19.758 3.100 4.915 8.563 2.305 0.536 H30 CZ4 69 CZ4 H31 H31 H 0 1 N N N 20.799 2.393 6.196 8.974 1.034 1.712 H31 CZ4 70 CZ4 H33 H33 H 0 1 N N N 21.702 1.026 4.477 8.013 -1.293 0.102 H33 CZ4 71 CZ4 H34 H34 H 0 1 N N N 20.843 1.863 3.141 9.523 -1.538 -0.807 H34 CZ4 72 CZ4 H35 H35 H 0 1 N N N 22.636 1.754 3.126 9.582 -1.172 0.933 H35 CZ4 73 CZ4 H36 H36 H 0 1 N N N 21.099 4.208 2.839 8.572 1.806 -1.823 H36 CZ4 74 CZ4 H37 H37 H 0 1 N N N 22.875 4.307 3.088 8.990 0.168 -2.380 H37 CZ4 75 CZ4 H38 H38 H 0 1 N N N 22.495 6.346 4.009 6.916 -0.716 -1.359 H38 CZ4 76 CZ4 H39 H39 H 0 1 N N N 20.725 6.055 4.107 6.543 0.577 -2.525 H39 CZ4 77 # 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 CZ4 C31 C30 SING N N 1 CZ4 C31 N32 SING N N 2 CZ4 C32 N32 SING N N 3 CZ4 C30 C29 SING N N 4 CZ4 N32 C33 SING N N 5 CZ4 C36 N22 SING N N 6 CZ4 C33 C34 SING N N 7 CZ4 C29 C34 SING N N 8 CZ4 C29 C4 SING N N 9 CZ4 N22 N23 SING Y N 10 CZ4 N22 C21 SING Y N 11 CZ4 N23 C24 DOUB Y N 12 CZ4 C4 C5 DOUB Y N 13 CZ4 C4 C3 SING Y N 14 CZ4 C5 C6 SING Y N 15 CZ4 C21 C20 DOUB Y N 16 CZ4 C10 C9 SING N N 17 CZ4 C11 C9 SING N N 18 CZ4 C7 C3 SING N N 19 CZ4 C3 C2 DOUB Y N 20 CZ4 C6 O8 SING N N 21 CZ4 C6 C1 DOUB Y N 22 CZ4 O8 C9 SING N N 23 CZ4 C24 C20 SING Y N 24 CZ4 C24 S25 SING N N 25 CZ4 O38 S25 DOUB N N 26 CZ4 C20 N19 SING N N 27 CZ4 C2 C1 SING Y N 28 CZ4 C1 N12 SING N N 29 CZ4 S25 O37 DOUB N N 30 CZ4 S25 C26 SING N N 31 CZ4 N12 C13 SING N N 32 CZ4 N18 C13 DOUB Y N 33 CZ4 N18 C17 SING Y N 34 CZ4 N19 C17 SING N N 35 CZ4 C27 C26 SING N N 36 CZ4 C13 N14 SING Y N 37 CZ4 C17 C16 DOUB Y N 38 CZ4 C26 C28 SING N N 39 CZ4 N14 C15 DOUB Y N 40 CZ4 C16 C15 SING Y N 41 CZ4 C16 CL1 SING N N 42 CZ4 C2 H1 SING N N 43 CZ4 C5 H2 SING N N 44 CZ4 C7 H3 SING N N 45 CZ4 C7 H4 SING N N 46 CZ4 C7 H5 SING N N 47 CZ4 C9 H6 SING N N 48 CZ4 C10 H7 SING N N 49 CZ4 C10 H8 SING N N 50 CZ4 C10 H9 SING N N 51 CZ4 C11 H10 SING N N 52 CZ4 C11 H11 SING N N 53 CZ4 C11 H12 SING N N 54 CZ4 C15 H13 SING N N 55 CZ4 C26 H14 SING N N 56 CZ4 C28 H15 SING N N 57 CZ4 C28 H16 SING N N 58 CZ4 C28 H17 SING N N 59 CZ4 C27 H18 SING N N 60 CZ4 C27 H19 SING N N 61 CZ4 C27 H20 SING N N 62 CZ4 C36 H21 SING N N 63 CZ4 C36 H22 SING N N 64 CZ4 C36 H23 SING N N 65 CZ4 C21 H24 SING N N 66 CZ4 N19 H25 SING N N 67 CZ4 N12 H26 SING N N 68 CZ4 C29 H27 SING N N 69 CZ4 C34 H28 SING N N 70 CZ4 C34 H29 SING N N 71 CZ4 C33 H30 SING N N 72 CZ4 C33 H31 SING N N 73 CZ4 C32 H33 SING N N 74 CZ4 C32 H34 SING N N 75 CZ4 C32 H35 SING N N 76 CZ4 C31 H36 SING N N 77 CZ4 C31 H37 SING N N 78 CZ4 C30 H38 SING N N 79 CZ4 C30 H39 SING N N 80 # 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 CZ4 SMILES ACDLabs 12.01 "c3(Nc2ncc(Cl)c(Nc1c(S(=O)(=O)C(C)C)nn(c1)C)n2)cc(c(cc3OC(C)C)C4CCN(C)CC4)C" CZ4 InChI InChI 1.03 "InChI=1S/C27H38ClN7O3S/c1-16(2)38-24-13-20(19-8-10-34(6)11-9-19)18(5)12-22(24)31-27-29-14-21(28)25(32-27)30-23-15-35(7)33-26(23)39(36,37)17(3)4/h12-17,19H,8-11H2,1-7H3,(H2,29,30,31,32)" CZ4 InChIKey InChI 1.03 CNIWZQPSVDYFSY-UHFFFAOYSA-N CZ4 SMILES_CANONICAL CACTVS 3.385 "CC(C)Oc1cc(C2CCN(C)CC2)c(C)cc1Nc3ncc(Cl)c(Nc4cn(C)nc4[S](=O)(=O)C(C)C)n3" CZ4 SMILES CACTVS 3.385 "CC(C)Oc1cc(C2CCN(C)CC2)c(C)cc1Nc3ncc(Cl)c(Nc4cn(C)nc4[S](=O)(=O)C(C)C)n3" CZ4 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.4 "Cc1cc(c(cc1C2CCN(CC2)C)OC(C)C)Nc3ncc(c(n3)Nc4cn(nc4S(=O)(=O)C(C)C)C)Cl" CZ4 SMILES "OpenEye OEToolkits" 2.0.4 "Cc1cc(c(cc1C2CCN(CC2)C)OC(C)C)Nc3ncc(c(n3)Nc4cn(nc4S(=O)(=O)C(C)C)C)Cl" # 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 CZ4 "SYSTEMATIC NAME" ACDLabs 12.01 "5-chloro-N~2~-{5-methyl-4-(1-methylpiperidin-4-yl)-2-[(propan-2-yl)oxy]phenyl}-N~4~-{1-methyl-3-[(propan-2-yl)sulfonyl]-1H-pyrazol-4-yl}pyrimidine-2,4-diamine" CZ4 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.4 "5-chloranyl-~{N}2-[5-methyl-4-(1-methylpiperidin-4-yl)-2-propan-2-yloxy-phenyl]-~{N}4-(1-methyl-3-propan-2-ylsulfonyl-pyrazol-4-yl)pyrimidine-2,4-diamine" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site CZ4 "Create component" 2016-03-10 PDBJ CZ4 "Initial release" 2016-05-04 RCSB #