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                    2008-10-14 
_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                        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 N 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 InChI            InChI                1.02b InChI=1/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)/f/h31-32H 
MPZ InChIKey         InChI                1.02b JHMBUEWQJDGKGS-WUSLAWIHCK                                                                                                                                                                        
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                                                                                                                                        
# 
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 
# 
