data_PRC
# 
_chem_comp.id                                    PRC 
_chem_comp.name                                  N-[4-METHYL-3-[[4-(3-PYRIDINYL)-2-PYRIMIDINYL]AMINO]PHENYL]-3-PYRIDINECARBOXAMIDE 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C22 H18 N6 O" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2000-09-13 
_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                        382.418 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     PRC 
_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        1FPU 
_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 
PRC C1   C1   C 0 1 Y N N 16.175 99.218  50.932 -0.188 -0.424 -7.557 C1   PRC 1  
PRC C2   C2   C 0 1 Y N N 17.164 100.041 51.493 -1.492 -0.738 -7.896 C2   PRC 2  
PRC N3   N3   N 0 1 Y N N 17.088 100.397 52.802 -2.453 -0.717 -6.993 N3   PRC 3  
PRC C4   C4   C 0 1 Y N N 16.073 99.986  53.618 -2.218 -0.405 -5.734 C4   PRC 4  
PRC C5   C5   C 0 1 Y N N 15.041 99.154  53.122 -0.932 -0.071 -5.315 C5   PRC 5  
PRC C6   C6   C 0 1 Y N N 15.102 98.772  51.761 0.107  -0.083 -6.249 C6   PRC 6  
PRC C7   C7   C 0 1 Y N N 13.964 98.733  54.011 -0.670 0.286  -3.899 C7   PRC 7  
PRC N8   N8   N 0 1 Y N N 14.187 98.631  55.372 0.434  -0.135 -3.289 N8   PRC 8  
PRC C9   C9   C 0 1 Y N N 13.227 98.254  56.257 0.667  0.177  -2.025 C9   PRC 9  
PRC N10  N10  N 0 1 Y N N 11.974 97.962  55.773 -0.175 0.923  -1.325 N10  PRC 10 
PRC C11  C11  C 0 1 Y N N 11.675 98.039  54.450 -1.291 1.381  -1.869 C11  PRC 11 
PRC C12  C12  C 0 1 Y N N 12.674 98.430  53.531 -1.578 1.074  -3.187 C12  PRC 12 
PRC N13  N13  N 0 1 N N N 13.452 98.154  57.589 1.824  -0.282 -1.418 N13  PRC 13 
PRC C14  C14  C 0 1 Y N N 12.455 98.011  58.569 2.029  -0.069 -0.051 C14  PRC 14 
PRC C15  C15  C 0 1 Y N N 12.500 96.815  59.354 0.948  -0.050 0.818  C15  PRC 15 
PRC C16  C16  C 0 1 Y N N 11.524 96.577  60.386 1.155  0.160  2.173  C16  PRC 16 
PRC C17  C17  C 0 1 Y N N 10.542 97.550  60.602 2.445  0.346  2.656  C17  PRC 17 
PRC C18  C18  C 0 1 Y N N 10.488 98.725  59.839 3.519  0.321  1.789  C18  PRC 18 
PRC C19  C19  C 0 1 Y N N 11.440 98.987  58.817 3.316  0.111  0.438  C19  PRC 19 
PRC C20  C20  C 0 1 N N N 11.241 100.306 58.095 4.492  0.085  -0.503 C20  PRC 20 
PRC N21  N21  N 0 1 N N N 11.543 95.416  61.202 0.068  0.185  3.052  N21  PRC 21 
PRC C22  C22  C 0 1 N N N 12.609 94.677  61.550 0.186  -0.344 4.286  C22  PRC 22 
PRC C23  C23  C 0 1 Y N N 12.456 93.528  62.462 -0.930 -0.232 5.248  C23  PRC 23 
PRC C25  C25  C 0 1 Y N N 13.586 92.756  62.857 -0.820 -0.778 6.533  C25  PRC 24 
PRC C26  C26  C 0 1 Y N N 13.446 91.657  63.739 -1.894 -0.646 7.395  C26  PRC 25 
PRC C27  C27  C 0 1 Y N N 12.164 91.345  64.218 -3.031 0.014  6.965  C27  PRC 26 
PRC N28  N28  N 0 1 Y N N 11.087 92.098  63.832 -3.106 0.519  5.748  N28  PRC 27 
PRC C29  C29  C 0 1 Y N N 11.199 93.164  62.978 -2.109 0.424  4.893  C29  PRC 28 
PRC O29  O29  O 0 1 N N N 13.749 94.918  61.171 1.210  -0.913 4.607  O29  PRC 29 
PRC HC1  HC1  H 0 1 N N N 16.239 98.929  49.869 0.589  -0.444 -8.305 HC1  PRC 30 
PRC HC2  HC2  H 0 1 N N N 18.013 100.413 50.896 -1.726 -1.004 -8.916 HC2  PRC 31 
PRC HC4  HC4  H 0 1 N N N 16.086 100.323 54.668 -3.031 -0.399 -5.024 HC4  PRC 32 
PRC HC6  HC6  H 0 1 N N N 14.311 98.125  51.345 1.117  0.166  -5.956 HC6  PRC 33 
PRC H11C CH11 H 0 0 N N N 10.648 97.790  54.130 -1.971 1.988  -1.290 H11C PRC 34 
PRC H12C CH12 H 0 0 N N N 12.449 98.497  52.453 -2.482 1.435  -3.655 H12C PRC 35 
PRC H13N NH13 H 0 0 N N N 14.008 98.966  57.853 2.493  -0.751 -1.941 H13N PRC 36 
PRC H15C CH15 H 0 0 N N N 13.292 96.071  59.162 -0.053 -0.196 0.440  H15C PRC 37 
PRC H17C CH17 H 0 0 N N N 9.791  97.386  61.393 2.607  0.510  3.711  H17C PRC 38 
PRC H18C CH18 H 0 0 N N N 9.685  99.453  60.045 4.521  0.465  2.167  H18C PRC 39 
PRC H201 1H20 H 0 0 N N N 10.449 101.067 58.288 4.868  -0.934 -0.587 H201 PRC 40 
PRC H202 2H20 H 0 0 N N N 12.212 100.847 58.170 4.178  0.438  -1.486 H202 PRC 41 
PRC H203 3H20 H 0 0 N N N 11.167 100.055 57.011 5.280  0.732  -0.119 H203 PRC 42 
PRC H21N NH21 H 0 0 N N N 10.669 95.063  61.592 -0.771 0.584  2.774  H21N PRC 43 
PRC H25C CH25 H 0 0 N N N 14.587 93.013  62.473 0.079  -1.289 6.842  H25C PRC 44 
PRC H26C CH26 H 0 0 N N N 14.318 91.056  64.046 -1.845 -1.055 8.394  H26C PRC 45 
PRC H27C CH27 H 0 0 N N N 12.001 90.498  64.905 -3.870 0.119  7.636  H27C PRC 46 
PRC H29C CH29 H 0 0 N N N 10.287 93.723  62.708 -2.209 0.850  3.906  H29C PRC 47 
# 
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 
PRC C1  C2   DOUB Y N 1  
PRC C1  C6   SING Y N 2  
PRC C1  HC1  SING N N 3  
PRC C2  N3   SING Y N 4  
PRC C2  HC2  SING N N 5  
PRC N3  C4   DOUB Y N 6  
PRC C4  C5   SING Y N 7  
PRC C4  HC4  SING N N 8  
PRC C5  C6   DOUB Y N 9  
PRC C5  C7   SING N N 10 
PRC C6  HC6  SING N N 11 
PRC C7  N8   DOUB Y N 12 
PRC C7  C12  SING Y N 13 
PRC N8  C9   SING Y N 14 
PRC C9  N10  DOUB Y N 15 
PRC C9  N13  SING N N 16 
PRC N10 C11  SING Y N 17 
PRC C11 C12  DOUB Y N 18 
PRC C11 H11C SING N N 19 
PRC C12 H12C SING N N 20 
PRC N13 C14  SING N N 21 
PRC N13 H13N SING N N 22 
PRC C14 C15  DOUB Y N 23 
PRC C14 C19  SING Y N 24 
PRC C15 C16  SING Y N 25 
PRC C15 H15C SING N N 26 
PRC C16 C17  DOUB Y N 27 
PRC C16 N21  SING N N 28 
PRC C17 C18  SING Y N 29 
PRC C17 H17C SING N N 30 
PRC C18 C19  DOUB Y N 31 
PRC C18 H18C SING N N 32 
PRC C19 C20  SING N N 33 
PRC C20 H201 SING N N 34 
PRC C20 H202 SING N N 35 
PRC C20 H203 SING N N 36 
PRC N21 C22  SING N N 37 
PRC N21 H21N SING N N 38 
PRC C22 C23  SING N N 39 
PRC C22 O29  DOUB N N 40 
PRC C23 C25  DOUB Y N 41 
PRC C23 C29  SING Y N 42 
PRC C25 C26  SING Y N 43 
PRC C25 H25C SING N N 44 
PRC C26 C27  DOUB Y N 45 
PRC C26 H26C SING N N 46 
PRC C27 N28  SING Y N 47 
PRC C27 H27C SING N N 48 
PRC N28 C29  DOUB Y N 49 
PRC C29 H29C SING N N 50 
# 
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 
PRC SMILES           ACDLabs              10.04 O=C(c1cccnc1)Nc2cc(c(cc2)C)Nc3nc(ccn3)c4cccnc4                                                                                                          
PRC InChI            InChI                1.02b InChI=1/C22H18N6O/c1-15-6-7-18(26-21(29)17-5-3-10-24-14-17)12-20(15)28-22-25-11-8-19(27-22)16-4-2-9-23-13-16/h2-14H,1H3,(H,26,29)(H,25,27,28)/f/h26,28H 
PRC InChIKey         InChI                1.02b YWQVBESSYLICRX-SKKVRFOWCZ                                                                                                                               
PRC SMILES_CANONICAL CACTVS               3.341 Cc1ccc(NC(=O)c2cccnc2)cc1Nc3nccc(n3)c4cccnc4                                                                                                            
PRC SMILES           CACTVS               3.341 Cc1ccc(NC(=O)c2cccnc2)cc1Nc3nccc(n3)c4cccnc4                                                                                                            
PRC SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 Cc1ccc(cc1Nc2nccc(n2)c3cccnc3)NC(=O)c4cccnc4                                                                                                            
PRC SMILES           "OpenEye OEToolkits" 1.5.0 Cc1ccc(cc1Nc2nccc(n2)c3cccnc3)NC(=O)c4cccnc4                                                                                                            
# 
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 
PRC "SYSTEMATIC NAME" ACDLabs              10.04 N-{4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl}pyridine-3-carboxamide 
PRC "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]pyridine-3-carboxamide 
# 
