data_MPZ # _chem_comp.id MPZ _chem_comp.name "4-[(4-METHYLPIPERAZIN-1-YL)METHYL]-N-{3-[(4-PYRIDIN-3-YLPYRIMIDIN-2-YL)AMINO]PHENYL}BENZAMIDE" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C28 H29 N7 O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms "4-[(4-METHYL-1-PIPERAZINYL)METHYL]-N-[3-[[4-(3-PYRIDINYL)-2-PYRIMIDINYL]AMINO]PHENYL]-BENZAMIDE" _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2004-12-08 _chem_comp.pdbx_modified_date 2020-06-17 _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 479.576 _chem_comp.one_letter_code ? _chem_comp.three_letter_code MPZ _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details ? _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 1Y57 _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 MPZ O16 O16 O 0 1 N N N 22.073 35.130 38.668 0.650 -1.303 -0.600 O16 MPZ 1 MPZ C15 C15 C 0 1 N N N 20.995 35.336 39.245 1.215 -0.631 -1.441 C15 MPZ 2 MPZ C14 C14 C 0 1 Y N N 20.224 36.578 38.910 0.950 -0.867 -2.876 C14 MPZ 3 MPZ C13 C13 C 0 1 Y N N 20.799 37.496 38.002 0.053 -1.861 -3.269 C13 MPZ 4 MPZ C12 C12 C 0 1 Y N N 20.157 38.704 37.679 -0.189 -2.076 -4.610 C12 MPZ 5 MPZ C11 C11 C 0 1 Y N N 18.981 36.954 39.529 1.597 -0.097 -3.844 C11 MPZ 6 MPZ C10 C10 C 0 1 Y N N 18.336 38.165 39.195 1.349 -0.325 -5.182 C10 MPZ 7 MPZ C09 C09 C 0 1 Y N N 18.920 39.055 38.264 0.454 -1.308 -5.564 C09 MPZ 8 MPZ C08 C08 C 0 1 N N N 18.232 40.362 37.887 0.183 -1.548 -7.027 C08 MPZ 9 MPZ N07 N07 N 0 1 N N N 18.329 40.598 36.435 -0.939 -0.708 -7.462 N07 MPZ 10 MPZ C06 C06 C 0 1 N N N 17.855 39.445 35.628 -1.149 -0.988 -8.888 C06 MPZ 11 MPZ C05 C05 C 0 1 N N N 18.172 39.690 34.149 -2.228 -0.056 -9.442 C05 MPZ 12 MPZ C04 C04 C 0 1 N N N 17.662 41.855 36.003 -0.486 0.684 -7.364 C04 MPZ 13 MPZ C03 C03 C 0 1 N N N 17.925 42.112 34.510 -1.565 1.616 -7.918 C03 MPZ 14 MPZ NP2 NP2 N 0 1 N N N 17.546 40.944 33.663 -1.775 1.336 -9.344 NP2 MPZ 15 MPZ C01 C01 C 0 1 N N N 17.866 41.157 32.229 -2.898 2.177 -9.778 C01 MPZ 16 MPZ N17 N17 N 0 1 N N N 20.428 34.548 40.196 2.082 0.329 -1.065 N17 MPZ 17 MPZ C18 C18 C 0 1 Y N N 20.969 33.410 40.800 2.248 0.629 0.290 C18 MPZ 18 MPZ C19 C19 C 0 1 Y N N 22.327 33.036 40.905 3.487 1.044 0.764 C19 MPZ 19 MPZ C20 C20 C 0 1 Y N N 22.694 31.892 41.633 3.651 1.341 2.103 C20 MPZ 20 MPZ C21 C21 C 0 1 Y N N 21.704 31.137 42.299 2.586 1.226 2.975 C21 MPZ 21 MPZ C23 C23 C 0 1 Y N N 20.345 31.522 42.214 1.345 0.811 2.508 C23 MPZ 22 MPZ C22 C22 C 0 1 Y N N 20.000 32.656 41.479 1.175 0.518 1.162 C22 MPZ 23 MPZ N24 N24 N 0 1 N N N 19.443 30.721 42.895 0.267 0.696 3.391 N24 MPZ 24 MPZ C25 C25 C 0 1 Y N N 18.071 31.004 43.068 0.486 0.308 4.703 C25 MPZ 25 MPZ N26 N26 N 0 1 Y N N 17.455 30.108 43.824 1.707 -0.046 5.077 N26 MPZ 26 MPZ C27 C27 C 0 1 Y N N 16.124 30.234 44.080 1.956 -0.422 6.321 C27 MPZ 27 MPZ C28 C28 C 0 1 Y N N 15.414 31.276 43.588 0.923 -0.445 7.241 C28 MPZ 28 MPZ C30 C30 C 0 1 Y N N 16.067 32.180 42.839 -0.353 -0.066 6.818 C30 MPZ 29 MPZ N29 N29 N 0 1 Y N N 17.394 32.050 42.569 -0.529 0.306 5.552 N29 MPZ 30 MPZ C31 C31 C 0 1 Y N N 15.383 33.338 42.213 -1.494 -0.073 7.766 C31 MPZ 31 MPZ C32 C32 C 0 1 Y N N 15.995 33.983 41.134 -2.449 0.947 7.736 C32 MPZ 32 MPZ C36 C36 C 0 1 Y N N 15.363 35.067 40.521 -3.494 0.894 8.642 C36 MPZ 33 MPZ C35 C35 C 0 1 Y N N 14.128 35.479 40.992 -3.560 -0.156 9.539 C35 MPZ 34 MPZ N34 N34 N 0 1 Y N N 13.508 34.872 42.023 -2.643 -1.105 9.543 N34 MPZ 35 MPZ C33 C33 C 0 1 Y N N 14.114 33.821 42.619 -1.634 -1.100 8.697 C33 MPZ 36 MPZ H13 H13 H 0 1 N N N 21.771 37.264 37.535 -0.450 -2.461 -2.525 H13 MPZ 37 MPZ H12 H12 H 0 1 N N N 20.632 39.387 36.955 -0.883 -2.845 -4.916 H12 MPZ 38 MPZ H11 H11 H 0 1 N N N 18.510 36.297 40.279 2.292 0.673 -3.547 H11 MPZ 39 MPZ H10 H10 H 0 1 N N N 17.370 38.417 39.664 1.848 0.269 -5.932 H10 MPZ 40 MPZ H081 1H08 H 0 0 N N N 18.629 41.223 38.474 -0.066 -2.598 -7.183 H081 MPZ 41 MPZ H082 2H08 H 0 0 N N N 17.175 40.391 38.242 1.071 -1.297 -7.607 H082 MPZ 42 MPZ H061 1H06 H 0 0 N N N 16.774 39.229 35.797 -1.466 -2.024 -9.011 H061 MPZ 43 MPZ H062 2H06 H 0 0 N N N 18.270 38.477 35.993 -0.218 -0.828 -9.430 H062 MPZ 44 MPZ H051 1H05 H 0 0 N N N 17.882 38.817 33.519 -3.145 -0.181 -8.866 H051 MPZ 45 MPZ H052 2H05 H 0 0 N N N 19.271 39.681 33.959 -2.419 -0.303 -10.486 H052 MPZ 46 MPZ H041 1H04 H 0 0 N N N 17.963 42.724 36.634 -0.295 0.931 -6.320 H041 MPZ 47 MPZ H042 2H04 H 0 0 N N N 16.572 41.850 36.239 0.430 0.809 -7.940 H042 MPZ 48 MPZ H031 1H03 H 0 0 N N N 18.984 42.413 34.333 -1.248 2.652 -7.795 H031 MPZ 49 MPZ H032 2H03 H 0 0 N N N 17.417 43.043 34.165 -2.496 1.456 -7.376 H032 MPZ 50 MPZ H011 1H01 H 0 0 N N N 17.579 40.279 31.604 -2.609 3.226 -9.723 H011 MPZ 51 MPZ H012 2H01 H 0 0 N N N 17.396 42.100 31.864 -3.163 1.926 -10.806 H012 MPZ 52 MPZ H013 3H01 H 0 0 N N N 18.965 41.141 32.041 -3.756 2.001 -9.129 H013 MPZ 53 MPZ H17 H17 H 0 1 N N N 19.496 34.842 40.488 2.591 0.812 -1.734 H17 MPZ 54 MPZ H19 H19 H 0 1 N N N 23.107 33.642 40.415 4.321 1.134 0.085 H19 MPZ 55 MPZ H20 H20 H 0 1 N N N 23.753 31.588 41.681 4.615 1.663 2.469 H20 MPZ 56 MPZ H21 H21 H 0 1 N N N 21.992 30.248 42.885 2.718 1.459 4.022 H21 MPZ 57 MPZ H22 H22 H 0 1 N N N 18.941 32.962 41.434 0.211 0.196 0.796 H22 MPZ 58 MPZ H24 H24 H 0 1 N N N 19.830 30.572 43.827 -0.632 0.887 3.085 H24 MPZ 59 MPZ H27 H27 H 0 1 N N N 15.611 29.478 44.698 2.955 -0.710 6.615 H27 MPZ 60 MPZ H28 H28 H 0 1 N N N 14.335 31.385 43.791 1.099 -0.748 8.263 H28 MPZ 61 MPZ H32 H32 H 0 1 N N N 16.976 33.637 40.767 -2.373 1.756 7.025 H32 MPZ 62 MPZ H36 H36 H 0 1 N N N 15.835 35.592 39.674 -4.250 1.665 8.648 H36 MPZ 63 MPZ H35 H35 H 0 1 N N N 13.612 36.334 40.522 -4.375 -0.201 10.246 H35 MPZ 64 MPZ H33 H33 H 0 1 N N N 13.564 33.350 43.451 -0.903 -1.895 8.732 H33 MPZ 65 # # 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 MPZ O16 C15 DOUB N N 1 MPZ C15 C14 SING N N 2 MPZ C15 N17 SING N N 3 MPZ C14 C13 DOUB Y N 4 MPZ C14 C11 SING Y N 5 MPZ C13 C12 SING Y N 6 MPZ C13 H13 SING N N 7 MPZ C12 C09 DOUB Y N 8 MPZ C12 H12 SING N N 9 MPZ C11 C10 DOUB Y N 10 MPZ C11 H11 SING N N 11 MPZ C10 C09 SING Y N 12 MPZ C10 H10 SING N N 13 MPZ C09 C08 SING N N 14 MPZ C08 N07 SING N N 15 MPZ C08 H081 SING N N 16 MPZ C08 H082 SING N N 17 MPZ N07 C06 SING N N 18 MPZ N07 C04 SING N N 19 MPZ C06 C05 SING N N 20 MPZ C06 H061 SING N N 21 MPZ C06 H062 SING N N 22 MPZ C05 NP2 SING N N 23 MPZ C05 H051 SING N N 24 MPZ C05 H052 SING N N 25 MPZ C04 C03 SING N N 26 MPZ C04 H041 SING N N 27 MPZ C04 H042 SING N N 28 MPZ C03 NP2 SING N N 29 MPZ C03 H031 SING N N 30 MPZ C03 H032 SING N N 31 MPZ NP2 C01 SING N N 32 MPZ C01 H011 SING N N 33 MPZ C01 H012 SING N N 34 MPZ C01 H013 SING N N 35 MPZ N17 C18 SING N N 36 MPZ N17 H17 SING N N 37 MPZ C18 C19 DOUB Y N 38 MPZ C18 C22 SING Y N 39 MPZ C19 C20 SING Y N 40 MPZ C19 H19 SING N N 41 MPZ C20 C21 DOUB Y N 42 MPZ C20 H20 SING N N 43 MPZ C21 C23 SING Y N 44 MPZ C21 H21 SING N N 45 MPZ C23 C22 DOUB Y N 46 MPZ C23 N24 SING N N 47 MPZ C22 H22 SING N N 48 MPZ N24 C25 SING N N 49 MPZ N24 H24 SING N N 50 MPZ C25 N26 DOUB Y N 51 MPZ C25 N29 SING Y N 52 MPZ N26 C27 SING Y N 53 MPZ C27 C28 DOUB Y N 54 MPZ C27 H27 SING N N 55 MPZ C28 C30 SING Y N 56 MPZ C28 H28 SING N N 57 MPZ C30 N29 DOUB Y N 58 MPZ C30 C31 SING Y N 59 MPZ C31 C32 SING Y N 60 MPZ C31 C33 DOUB Y N 61 MPZ C32 C36 DOUB Y N 62 MPZ C32 H32 SING N N 63 MPZ C36 C35 SING Y N 64 MPZ C36 H36 SING N N 65 MPZ C35 N34 DOUB Y N 66 MPZ C35 H35 SING N N 67 MPZ N34 C33 SING Y N 68 MPZ C33 H33 SING N N 69 # # 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 MPZ SMILES ACDLabs 10.04 "O=C(Nc3cccc(Nc2nc(c1cccnc1)ccn2)c3)c4ccc(cc4)CN5CCN(CC5)C" MPZ SMILES_CANONICAL CACTVS 3.341 "CN1CCN(CC1)Cc2ccc(cc2)C(=O)Nc3cccc(Nc4nccc(n4)c5cccnc5)c3" MPZ SMILES CACTVS 3.341 "CN1CCN(CC1)Cc2ccc(cc2)C(=O)Nc3cccc(Nc4nccc(n4)c5cccnc5)c3" MPZ SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "CN1CCN(CC1)Cc2ccc(cc2)C(=O)Nc3cccc(c3)Nc4nccc(n4)c5cccnc5" MPZ SMILES "OpenEye OEToolkits" 1.5.0 "CN1CCN(CC1)Cc2ccc(cc2)C(=O)Nc3cccc(c3)Nc4nccc(n4)c5cccnc5" MPZ InChI InChI 1.03 "InChI=1S/C28H29N7O/c1-34-14-16-35(17-15-34)20-21-7-9-22(10-8-21)27(36)31-24-5-2-6-25(18-24)32-28-30-13-11-26(33-28)23-4-3-12-29-19-23/h2-13,18-19H,14-17,20H2,1H3,(H,31,36)(H,30,32,33)" MPZ InChIKey InChI 1.03 JHMBUEWQJDGKGS-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 MPZ "SYSTEMATIC NAME" ACDLabs 10.04 "4-[(4-methylpiperazin-1-yl)methyl]-N-{3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl}benzamide" MPZ "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "4-[(4-methylpiperazin-1-yl)methyl]-N-[3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site MPZ "Create component" 2004-12-08 RCSB MPZ "Modify aromatic_flag" 2011-06-04 RCSB MPZ "Modify descriptor" 2011-06-04 RCSB MPZ "Modify synonyms" 2020-06-05 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id MPZ _pdbx_chem_comp_synonyms.name "4-[(4-METHYL-1-PIPERAZINYL)METHYL]-N-[3-[[4-(3-PYRIDINYL)-2-PYRIMIDINYL]AMINO]PHENYL]-BENZAMIDE" _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##