data_Z04
# 
_chem_comp.id                                    Z04 
_chem_comp.name                                  "2-{[(2-aminopyrimidin-5-yl)methyl]amino}-4-(morpholin-4-yl)-5-nitrobenzamide" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C16 H19 N7 O4" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2011-03-24 
_chem_comp.pdbx_modified_date                    2012-08-03 
_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                        373.367 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     Z04 
_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        3R7Y 
_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 
Z04 N01  N01  N 0  1 N N N 117.846 46.536 -47.918 1.508  -0.477 0.031  N01  Z04 1  
Z04 N02  N02  N 0  1 N N N 120.991 46.307 -50.609 0.178  -4.448 -0.076 N02  Z04 2  
Z04 N03  N03  N 0  1 Y N N 116.316 49.366 -45.083 5.561  0.793  -1.155 N03  Z04 3  
Z04 N04  N04  N 0  1 Y N N 115.845 47.426 -43.712 5.501  1.028  1.145  N04  Z04 4  
Z04 N05  N05  N 0  1 N N N 120.306 44.306 -44.547 -3.037 1.099  -0.013 N05  Z04 5  
Z04 N06  N06  N 0  1 N N N 115.877 49.524 -42.882 7.561  0.917  0.048  N06  Z04 6  
Z04 N07  N07  N 1  1 N N N 122.665 44.394 -46.333 -4.042 -1.539 -0.007 N07  Z04 7  
Z04 C08  C08  C 0  1 Y N N 121.361 45.521 -47.920 -1.703 -2.308 0.016  C08  Z04 8  
Z04 C09  C09  C 0  1 Y N N 120.138 46.088 -48.371 -0.327 -2.060 0.025  C09  Z04 9  
Z04 C11  C11  C 0  1 Y N N 118.982 46.029 -47.516 0.143  -0.735 0.021  C11  Z04 10 
Z04 C12  C12  C 0  1 Y N N 119.104 45.410 -46.226 -0.764 0.313  0.009  C12  Z04 11 
Z04 C13  C13  C 0  1 Y N N 120.321 44.841 -45.752 -2.127 0.048  -0.001 C13  Z04 12 
Z04 C14  C14  C 0  1 Y N N 121.499 44.890 -46.635 -2.587 -1.268 0.003  C14  Z04 13 
Z04 C15  C15  C 0  1 N N N 120.096 46.679 -49.639 0.626  -3.181 0.039  C15  Z04 14 
Z04 C16  C16  C 0  1 N N N 116.511 46.255 -47.295 1.995  0.898  -0.097 C16  Z04 15 
Z04 C17  C17  C 0  1 Y N N 116.319 47.148 -46.089 3.501  0.904  -0.058 C17  Z04 16 
Z04 C18  C18  C 0  1 Y N N 116.464 48.539 -46.154 4.240  0.785  -1.224 C18  Z04 17 
Z04 C19  C19  C 0  1 Y N N 116.013 48.768 -43.900 6.177  0.913  0.012  C19  Z04 18 
Z04 C20  C20  C 0  1 Y N N 116.005 46.642 -44.822 4.178  1.027  1.146  C20  Z04 19 
Z04 C21  C21  C 0  1 N N N 119.272 43.264 -44.220 -2.854 1.941  -1.204 C21  Z04 20 
Z04 C22  C22  C 0  1 N N N 119.068 43.078 -42.709 -3.912 3.048  -1.208 C22  Z04 21 
Z04 C23  C23  C 0  1 N N N 121.266 44.792 -43.486 -2.931 1.903  1.214  C23  Z04 22 
Z04 C24  C24  C 0  1 N N N 120.813 44.431 -42.066 -3.987 3.010  1.186  C24  Z04 23 
Z04 O25  O25  O 0  1 N N N 119.279 47.537 -49.905 1.817  -2.966 0.155  O25  Z04 24 
Z04 O26  O26  O 0  1 N N N 120.343 43.100 -42.088 -3.813 3.798  0.005  O26  Z04 25 
Z04 O27  O27  O 0  1 N N N 122.817 43.520 -45.376 -4.448 -2.688 -0.004 O27  Z04 26 
Z04 O28  O28  O -1 1 N N N 123.744 44.732 -47.033 -4.834 -0.614 -0.019 O28  Z04 27 
Z04 HN01 HN01 H 0  0 N N N 117.964 47.525 -47.825 2.139  -1.208 0.127  HN01 Z04 28 
Z04 HN02 HN02 H 0  0 N N N 120.961 46.740 -51.510 -0.772 -4.620 -0.168 HN02 Z04 29 
Z04 HN0A HN0A H 0  0 N N N 121.674 45.603 -50.416 0.806  -5.187 -0.066 HN0A Z04 30 
Z04 HN06 HN06 H 0  0 N N N 116.026 50.476 -43.151 8.068  0.834  -0.774 HN06 Z04 31 
Z04 HN0B HN0B H 0  0 N N N 114.953 49.423 -42.513 8.024  1.004  0.896  HN0B Z04 32 
Z04 H08  H08  H 0  1 N N N 122.223 45.566 -48.570 -2.068 -3.325 0.014  H08  Z04 33 
Z04 H12  H12  H 0  1 N N N 118.234 45.374 -45.587 -0.411 1.334  0.006  H12  Z04 34 
Z04 H16  H16  H 0  1 N N N 115.715 46.453 -48.028 1.655  1.318  -1.044 H16  Z04 35 
Z04 H16A H16A H 0  0 N N N 116.467 45.201 -46.982 1.608  1.499  0.727  H16A Z04 36 
Z04 H18  H18  H 0  1 N N N 116.707 48.981 -47.109 3.744  0.688  -2.178 H18  Z04 37 
Z04 H20  H20  H 0  1 N N N 115.882 45.574 -44.715 3.632  1.121  2.073  H20  Z04 38 
Z04 H21  H21  H 0  1 N N N 118.314 43.576 -44.663 -1.860 2.387  -1.185 H21  Z04 39 
Z04 H21A H21A H 0  0 N N N 119.601 42.304 -44.646 -2.962 1.331  -2.101 H21A Z04 40 
Z04 H22  H22  H 0  1 N N N 118.443 43.891 -42.312 -3.744 3.708  -2.059 H22  Z04 41 
Z04 H22A H22A H 0  0 N N N 118.571 42.116 -42.513 -4.904 2.603  -1.281 H22A Z04 42 
Z04 H23  H23  H 0  1 N N N 122.247 44.327 -43.666 -3.095 1.265  2.082  H23  Z04 43 
Z04 H23A H23A H 0  0 N N N 121.339 45.887 -43.559 -1.938 2.349  1.272  H23A Z04 44 
Z04 H24  H24  H 0  1 N N N 121.657 44.521 -41.367 -4.982 2.564  1.182  H24  Z04 45 
Z04 H24A H24A H 0  0 N N N 120.009 45.109 -41.743 -3.875 3.643  2.066  H24A Z04 46 
# 
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 
Z04 N01 C11  SING N N 1  
Z04 N01 C16  SING N N 2  
Z04 N01 HN01 SING N N 3  
Z04 N02 C15  SING N N 4  
Z04 N02 HN02 SING N N 5  
Z04 N02 HN0A SING N N 6  
Z04 N03 C18  DOUB Y N 7  
Z04 N03 C19  SING Y N 8  
Z04 N04 C19  DOUB Y N 9  
Z04 N04 C20  SING Y N 10 
Z04 N05 C13  SING N N 11 
Z04 N05 C21  SING N N 12 
Z04 N05 C23  SING N N 13 
Z04 N06 C19  SING N N 14 
Z04 N06 HN06 SING N N 15 
Z04 N06 HN0B SING N N 16 
Z04 N07 C14  SING N N 17 
Z04 N07 O27  DOUB N N 18 
Z04 N07 O28  SING N N 19 
Z04 C08 C09  DOUB Y N 20 
Z04 C08 C14  SING Y N 21 
Z04 C08 H08  SING N N 22 
Z04 C09 C11  SING Y N 23 
Z04 C09 C15  SING N N 24 
Z04 C11 C12  DOUB Y N 25 
Z04 C12 C13  SING Y N 26 
Z04 C12 H12  SING N N 27 
Z04 C13 C14  DOUB Y N 28 
Z04 C15 O25  DOUB N N 29 
Z04 C16 C17  SING N N 30 
Z04 C16 H16  SING N N 31 
Z04 C16 H16A SING N N 32 
Z04 C17 C18  SING Y N 33 
Z04 C17 C20  DOUB Y N 34 
Z04 C18 H18  SING N N 35 
Z04 C20 H20  SING N N 36 
Z04 C21 C22  SING N N 37 
Z04 C21 H21  SING N N 38 
Z04 C21 H21A SING N N 39 
Z04 C22 O26  SING N N 40 
Z04 C22 H22  SING N N 41 
Z04 C22 H22A SING N N 42 
Z04 C23 C24  SING N N 43 
Z04 C23 H23  SING N N 44 
Z04 C23 H23A SING N N 45 
Z04 C24 O26  SING N N 46 
Z04 C24 H24  SING N N 47 
Z04 C24 H24A SING N N 48 
# 
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 
Z04 SMILES           ACDLabs              12.01 "[O-][N+](=O)c2cc(C(=O)N)c(NCc1cnc(nc1)N)cc2N3CCOCC3"                                                                                                
Z04 SMILES_CANONICAL CACTVS               3.370 "NC(=O)c1cc(c(cc1NCc2cnc(N)nc2)N3CCOCC3)[N+]([O-])=O"                                                                                                
Z04 SMILES           CACTVS               3.370 "NC(=O)c1cc(c(cc1NCc2cnc(N)nc2)N3CCOCC3)[N+]([O-])=O"                                                                                                
Z04 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "c1c(c(cc(c1[N+](=O)[O-])N2CCOCC2)NCc3cnc(nc3)N)C(=O)N"                                                                                              
Z04 SMILES           "OpenEye OEToolkits" 1.7.0 "c1c(c(cc(c1[N+](=O)[O-])N2CCOCC2)NCc3cnc(nc3)N)C(=O)N"                                                                                              
Z04 InChI            InChI                1.03  "InChI=1S/C16H19N7O4/c17-15(24)11-5-14(23(25)26)13(22-1-3-27-4-2-22)6-12(11)19-7-10-8-20-16(18)21-9-10/h5-6,8-9,19H,1-4,7H2,(H2,17,24)(H2,18,20,21)" 
Z04 InChIKey         InChI                1.03  HIONZGBUTNQAJK-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 
Z04 "SYSTEMATIC NAME" ACDLabs              12.01 "2-{[(2-aminopyrimidin-5-yl)methyl]amino}-4-(morpholin-4-yl)-5-nitrobenzamide" 
Z04 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.0 "2-[(2-azanylpyrimidin-5-yl)methylamino]-4-morpholin-4-yl-5-nitro-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 
Z04 "Create component"              2011-03-24 RCSB 
Z04 "Modify model coordinates code" 2011-03-24 RCSB 
Z04 "Modify descriptor"             2011-06-04 RCSB 
# 
