data_MKZ # _chem_comp.id MKZ _chem_comp.name "1-[4-[6-chloranyl-7-(5-methyl-1~{H}-indazol-4-yl)quinazolin-4-yl]piperazin-1-yl]propan-1-one" _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C23 H23 Cl N6 O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2019-10-17 _chem_comp.pdbx_modified_date 2020-02-14 _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 434.921 _chem_comp.one_letter_code ? _chem_comp.three_letter_code MKZ _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 6T5V _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site EBI # # 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 MKZ C1 C1 C 0 1 N N N -28.380 0.922 -21.641 7.234 1.245 -1.085 C1 MKZ 1 MKZ C2 C2 C 0 1 N N N -27.062 0.596 -21.001 6.536 0.854 0.192 C2 MKZ 2 MKZ C3 C3 C 0 1 N N N -24.993 -0.666 -20.823 4.387 1.038 -0.974 C3 MKZ 3 MKZ C7 C4 C 0 1 Y N N -21.738 -4.603 -22.845 -0.666 -1.989 -0.283 C7 MKZ 4 MKZ C8 C5 C 0 1 Y N N -20.339 -4.800 -22.844 -2.026 -1.688 -0.149 C8 MKZ 5 MKZ C9 C6 C 0 1 Y N N -19.455 -3.746 -22.844 -2.407 -0.406 0.214 C9 MKZ 6 MKZ C10 C7 C 0 1 Y N N -17.987 -3.983 -23.013 -3.844 -0.081 0.358 C10 MKZ 7 MKZ C11 C8 C 0 1 Y N N -17.104 -3.984 -21.915 -4.478 -0.241 1.581 C11 MKZ 8 MKZ C12 C9 C 0 1 N N N -17.593 -3.811 -20.499 -3.700 -0.749 2.767 C12 MKZ 9 MKZ C13 C10 C 0 1 Y N N -15.734 -4.151 -22.133 -5.824 0.063 1.718 C13 MKZ 10 MKZ C14 C11 C 0 1 Y N N -15.202 -4.305 -23.401 -6.554 0.528 0.647 C14 MKZ 11 MKZ C15 C12 C 0 1 Y N N -16.077 -4.317 -24.473 -5.944 0.699 -0.593 C15 MKZ 12 MKZ C16 C13 C 0 1 Y N N -17.983 -4.179 -25.616 -4.247 0.669 -2.094 C16 MKZ 13 MKZ C19 C14 C 0 1 Y N N -21.346 -2.228 -22.865 -0.114 0.310 0.322 C19 MKZ 14 MKZ C20 C15 C 0 1 Y N N -22.246 -3.289 -22.844 0.298 -0.978 -0.044 C20 MKZ 15 MKZ C21 C16 C 0 1 N N N -25.456 -1.524 -23.525 3.529 -0.768 1.140 C21 MKZ 16 MKZ C22 C17 C 0 1 N N N -26.602 -1.309 -22.575 4.491 0.380 1.461 C22 MKZ 17 MKZ CL CL1 CL 0 0 N N N -18.941 -1.080 -22.870 -1.946 2.184 0.902 CL MKZ 18 MKZ C18 C18 C 0 1 Y N N -20.003 -2.441 -22.857 -1.441 0.587 0.447 C18 MKZ 19 MKZ C17 C19 C 0 1 Y N N -17.458 -4.145 -24.305 -4.579 0.401 -0.747 C17 MKZ 20 MKZ N5 N1 N 0 1 Y N N -17.029 -4.370 -26.506 -5.308 1.112 -2.705 N5 MKZ 21 MKZ N4 N2 N 0 1 Y N N -15.870 -4.468 -25.802 -6.389 1.140 -1.814 N4 MKZ 22 MKZ N3 N3 N 0 1 Y N N -22.549 -5.701 -22.878 -0.243 -3.215 -0.627 N3 MKZ 23 MKZ C6 C20 C 0 1 Y N N -23.853 -5.450 -22.896 1.039 -3.468 -0.744 C6 MKZ 24 MKZ N2 N4 N 0 1 Y N N -24.486 -4.263 -22.883 1.975 -2.555 -0.537 N2 MKZ 25 MKZ C5 C21 C 0 1 Y N N -23.681 -3.180 -22.861 1.666 -1.313 -0.188 C5 MKZ 26 MKZ N1 N5 N 0 1 N N N -24.259 -1.913 -22.787 2.651 -0.372 0.025 N1 MKZ 27 MKZ C4 C22 C 0 1 N N N -23.890 -0.886 -21.811 3.425 -0.133 -1.201 C4 MKZ 28 MKZ N N6 N 0 1 N N N -26.249 -0.346 -21.513 5.192 0.761 0.225 N MKZ 29 MKZ O O1 O 0 1 N N N -26.825 1.136 -19.929 7.184 0.621 1.191 O MKZ 30 MKZ C C23 C 0 1 N N N -29.504 0.521 -20.783 8.745 1.276 -0.851 C MKZ 31 MKZ H7 H3 H 0 1 N N N -25.131 -1.580 -20.226 5.043 1.146 -1.838 H7 MKZ 32 MKZ H6 H4 H 0 1 N N N -24.723 0.168 -20.159 3.818 1.956 -0.829 H6 MKZ 33 MKZ H11 H5 H 0 1 N N N -19.952 -5.808 -22.843 -2.772 -2.448 -0.328 H11 MKZ 34 MKZ H13 H6 H 0 1 N N N -17.823 -4.796 -20.067 -3.268 0.094 3.306 H13 MKZ 35 MKZ H14 H7 H 0 1 N N N -16.812 -3.321 -19.899 -4.367 -1.301 3.430 H14 MKZ 36 MKZ H12 H8 H 0 1 N N N -18.501 -3.190 -20.498 -2.902 -1.407 2.423 H12 MKZ 37 MKZ H15 H9 H 0 1 N N N -15.068 -4.160 -21.283 -6.306 -0.066 2.677 H15 MKZ 38 MKZ H16 H10 H 0 1 N N N -14.138 -4.412 -23.549 -7.602 0.761 0.770 H16 MKZ 39 MKZ H17 H11 H 0 1 N N N -19.029 -4.064 -25.858 -3.271 0.543 -2.539 H17 MKZ 40 MKZ H18 H12 H 0 1 N N N -21.721 -1.216 -22.888 0.620 1.082 0.505 H18 MKZ 41 MKZ H19 H13 H 0 1 N N N -25.258 -0.591 -24.073 4.099 -1.653 0.858 H19 MKZ 42 MKZ H20 H14 H 0 1 N N N -25.719 -2.320 -24.238 2.922 -0.991 2.018 H20 MKZ 43 MKZ H22 H15 H 0 1 N N N -27.465 -0.922 -23.137 3.930 1.233 1.842 H22 MKZ 44 MKZ H21 H16 H 0 1 N N N -26.868 -2.271 -22.112 5.217 0.053 2.206 H21 MKZ 45 MKZ H H17 H 0 1 N N N -14.974 -4.632 -26.215 -7.291 1.429 -2.022 H MKZ 46 MKZ H10 H18 H 0 1 N N N -24.494 -6.319 -22.925 1.345 -4.464 -1.027 H10 MKZ 47 MKZ H9 H19 H 0 1 N N N -22.985 -1.208 -21.275 2.746 0.107 -2.019 H9 MKZ 48 MKZ H8 H20 H 0 1 N N N -23.687 0.057 -22.340 3.995 -1.028 -1.452 H8 MKZ 49 MKZ H1 H21 H 0 1 N N N -30.453 0.773 -21.279 9.085 0.288 -0.540 H1 MKZ 50 MKZ H3 H22 H 0 1 N N N -29.460 -0.564 -20.605 9.250 1.559 -1.775 H3 MKZ 51 MKZ H2 H23 H 0 1 N N N -29.440 1.053 -19.823 8.979 2.002 -0.073 H2 MKZ 52 MKZ H4 H24 H 0 1 N N N -28.434 2.006 -21.818 7.001 0.520 -1.863 H4 MKZ 53 MKZ H5 H25 H 0 1 N N N -28.454 0.389 -22.601 6.894 2.234 -1.396 H5 MKZ 54 # # 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 MKZ N5 N4 SING Y N 1 MKZ N5 C16 DOUB Y N 2 MKZ N4 C15 SING Y N 3 MKZ C16 C17 SING Y N 4 MKZ C15 C17 DOUB Y N 5 MKZ C15 C14 SING Y N 6 MKZ C17 C10 SING Y N 7 MKZ C21 N1 SING N N 8 MKZ C21 C22 SING N N 9 MKZ C14 C13 DOUB Y N 10 MKZ C10 C9 SING N N 11 MKZ C10 C11 DOUB Y N 12 MKZ C6 N2 DOUB Y N 13 MKZ C6 N3 SING Y N 14 MKZ N2 C5 SING Y N 15 MKZ N3 C7 DOUB Y N 16 MKZ CL C18 SING N N 17 MKZ C19 C18 DOUB Y N 18 MKZ C19 C20 SING Y N 19 MKZ C5 C20 DOUB Y N 20 MKZ C5 N1 SING N N 21 MKZ C18 C9 SING Y N 22 MKZ C7 C8 SING Y N 23 MKZ C7 C20 SING Y N 24 MKZ C9 C8 DOUB Y N 25 MKZ N1 C4 SING N N 26 MKZ C22 N SING N N 27 MKZ C13 C11 SING Y N 28 MKZ C11 C12 SING N N 29 MKZ C4 C3 SING N N 30 MKZ C1 C2 SING N N 31 MKZ C1 C SING N N 32 MKZ N C2 SING N N 33 MKZ N C3 SING N N 34 MKZ C2 O DOUB N N 35 MKZ C3 H7 SING N N 36 MKZ C3 H6 SING N N 37 MKZ C8 H11 SING N N 38 MKZ C12 H13 SING N N 39 MKZ C12 H14 SING N N 40 MKZ C12 H12 SING N N 41 MKZ C13 H15 SING N N 42 MKZ C14 H16 SING N N 43 MKZ C16 H17 SING N N 44 MKZ C19 H18 SING N N 45 MKZ C21 H19 SING N N 46 MKZ C21 H20 SING N N 47 MKZ C22 H22 SING N N 48 MKZ C22 H21 SING N N 49 MKZ N4 H SING N N 50 MKZ C6 H10 SING N N 51 MKZ C4 H9 SING N N 52 MKZ C4 H8 SING N N 53 MKZ C H1 SING N N 54 MKZ C H3 SING N N 55 MKZ C H2 SING N N 56 MKZ C1 H4 SING N N 57 MKZ C1 H5 SING N N 58 # # 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 MKZ InChI InChI 1.03 "InChI=1S/C23H23ClN6O/c1-3-21(31)29-6-8-30(9-7-29)23-16-10-18(24)15(11-20(16)25-13-26-23)22-14(2)4-5-19-17(22)12-27-28-19/h4-5,10-13H,3,6-9H2,1-2H3,(H,27,28)" MKZ InChIKey InChI 1.03 TWMDOOBUQKHYLW-UHFFFAOYSA-N MKZ SMILES_CANONICAL CACTVS 3.385 "CCC(=O)N1CCN(CC1)c2ncnc3cc(c(Cl)cc23)c4c(C)ccc5[nH]ncc45" MKZ SMILES CACTVS 3.385 "CCC(=O)N1CCN(CC1)c2ncnc3cc(c(Cl)cc23)c4c(C)ccc5[nH]ncc45" MKZ SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CCC(=O)N1CCN(CC1)c2c3cc(c(cc3ncn2)c4c(ccc5c4cn[nH]5)C)Cl" MKZ SMILES "OpenEye OEToolkits" 2.0.7 "CCC(=O)N1CCN(CC1)c2c3cc(c(cc3ncn2)c4c(ccc5c4cn[nH]5)C)Cl" # _pdbx_chem_comp_identifier.comp_id MKZ _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program "OpenEye OEToolkits" _pdbx_chem_comp_identifier.program_version 2.0.7 _pdbx_chem_comp_identifier.identifier "1-[4-[6-chloranyl-7-(5-methyl-1~{H}-indazol-4-yl)quinazolin-4-yl]piperazin-1-yl]propan-1-one" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site MKZ "Create component" 2019-10-17 EBI MKZ "Initial release" 2020-02-19 RCSB ##