data_P19
# 
_chem_comp.id                                    P19 
_chem_comp.name                                  "N,N'-DIPHENYLPYRAZOLO[1,5-A][1,3,5]TRIAZINE-2,4-DIAMINE" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C17 H14 N6" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2007-05-11 
_chem_comp.pdbx_modified_date                    2008-10-14 
_chem_comp.pdbx_ambiguous_flag                   ? 
_chem_comp.pdbx_release_status                   REL 
_chem_comp.pdbx_replaced_by                      ? 
_chem_comp.pdbx_replaces                         ? 
_chem_comp.formula_weight                        302.333 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     P19 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   N 
_chem_comp.pdbx_ideal_coordinates_details        "Corina V3.40" 
_chem_comp.pdbx_ideal_coordinates_missing_flag   N 
_chem_comp.pdbx_model_coordinates_db_code        ? 
_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 
P19 N01  N01  N 0 1 Y N N 19.613 10.424 19.149 1.090  -3.475 -0.167 N01  P19 1  
P19 C02  C02  C 0 1 Y N N 19.753 10.789 17.855 0.042  -4.260 -0.257 C02  P19 2  
P19 C03  C03  C 0 1 Y N N 20.741 9.976  17.287 -1.109 -3.480 -0.257 C03  P19 3  
P19 C04  C04  C 0 1 Y N N 21.184 9.093  18.346 -0.717 -2.157 -0.161 C04  P19 4  
P19 N05  N05  N 0 1 Y N N 20.467 9.404  19.466 0.655  -2.148 -0.104 N05  P19 5  
P19 N06  N06  N 0 1 Y N N 22.112 8.123  18.391 -1.387 -0.993 -0.119 N06  P19 6  
P19 C07  C07  C 0 1 Y N N 22.292 7.501  19.551 -0.726 0.147  -0.023 C07  P19 7  
P19 N08  N08  N 0 1 Y N N 21.602 7.791  20.652 0.610  0.169  0.034  N08  P19 8  
P19 C09  C09  C 0 1 Y N N 20.682 8.752  20.600 1.308  -0.949 -0.005 C09  P19 9  
P19 N10  N10  N 0 1 N N N 19.968 9.061  21.714 2.679  -0.911 0.054  N10  P19 10 
P19 C11  C11  C 0 1 Y N N 20.091 8.459  22.927 3.345  0.318  0.038  C11  P19 11 
P19 C12  C12  C 0 1 Y N N 20.264 7.081  23.073 4.519  0.483  0.762  C12  P19 12 
P19 C13  C13  C 0 1 Y N N 20.334 6.479  24.329 5.175  1.698  0.744  C13  P19 13 
P19 C14  C14  C 0 1 Y N N 20.225 7.275  25.467 4.665  2.750  0.006  C14  P19 14 
P19 C15  C15  C 0 1 Y N N 20.071 8.655  25.334 3.497  2.589  -0.716 C15  P19 15 
P19 C16  C16  C 0 1 Y N N 20.007 9.248  24.073 2.838  1.375  -0.706 C16  P19 16 
P19 N17  N17  N 0 1 N N N 23.247 6.533  19.593 -1.428 1.337  0.021  N17  P19 17 
P19 C18  C18  C 0 1 Y N N 23.183 5.376  20.304 -2.824 1.324  0.083  C18  P19 18 
P19 C19  C19  C 0 1 Y N N 22.507 5.257  21.520 -3.480 0.317  0.780  C19  P19 19 
P19 C20  C20  C 0 1 Y N N 22.458 4.056  22.226 -4.860 0.307  0.839  C20  P19 20 
P19 C21  C21  C 0 1 Y N N 23.104 2.941  21.699 -5.588 1.297  0.206  C21  P19 21 
P19 C22  C22  C 0 1 Y N N 23.795 3.046  20.492 -4.938 2.301  -0.489 C22  P19 22 
P19 C23  C23  C 0 1 Y N N 23.835 4.254  19.796 -3.559 2.321  -0.547 C23  P19 23 
P19 H02  H02  H 0 1 N N N 19.201 11.568 17.350 0.070  -5.338 -0.321 H02  P19 24 
P19 H03  H03  H 0 1 N N N 21.099 10.002 16.268 -2.125 -3.841 -0.322 H03  P19 25 
P19 HN10 HN10 H 0 0 N N N 19.293 9.795  21.635 3.185  -1.737 0.107  HN10 P19 26 
P19 H12  H12  H 0 1 N N N 20.346 6.465  22.190 4.918  -0.339 1.339  H12  P19 27 
P19 H13  H13  H 0 1 N N N 20.471 5.411  24.418 6.088  1.826  1.307  H13  P19 28 
P19 H14  H14  H 0 1 N N N 20.260 6.825  26.448 5.180  3.699  -0.006 H14  P19 29 
P19 H15  H15  H 0 1 N N N 20.000 9.272  26.218 3.101  3.413  -1.292 H15  P19 30 
P19 H16  H16  H 0 1 N N N 19.892 10.318 23.985 1.928  1.249  -1.274 H16  P19 31 
P19 HN17 HN17 H 0 0 N N N 24.073 6.687  19.050 -0.951 2.182  0.008  HN17 P19 32 
P19 H19  H19  H 0 1 N N N 22.006 6.123  21.927 -2.912 -0.457 1.274  H19  P19 33 
P19 H20  H20  H 0 1 N N N 21.928 3.992  23.165 -5.371 -0.476 1.380  H20  P19 34 
P19 H21  H21  H 0 1 N N N 23.070 1.997  22.223 -6.667 1.287  0.254  H21  P19 35 
P19 H22  H22  H 0 1 N N N 24.305 2.182  20.092 -5.510 3.073  -0.983 H22  P19 36 
P19 H23  H23  H 0 1 N N N 24.372 4.320  18.861 -3.051 3.108  -1.086 H23  P19 37 
# 
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 
P19 N01 C02  DOUB Y N 1  
P19 N01 N05  SING Y N 2  
P19 C02 C03  SING Y N 3  
P19 C02 H02  SING N N 4  
P19 C03 C04  DOUB Y N 5  
P19 C03 H03  SING N N 6  
P19 C04 N06  SING Y N 7  
P19 C04 N05  SING Y N 8  
P19 N05 C09  SING Y N 9  
P19 N06 C07  DOUB Y N 10 
P19 C07 N17  SING N N 11 
P19 C07 N08  SING Y N 12 
P19 N08 C09  DOUB Y N 13 
P19 C09 N10  SING N N 14 
P19 N10 C11  SING N N 15 
P19 N10 HN10 SING N N 16 
P19 C11 C12  DOUB Y N 17 
P19 C11 C16  SING Y N 18 
P19 C12 C13  SING Y N 19 
P19 C12 H12  SING N N 20 
P19 C13 C14  DOUB Y N 21 
P19 C13 H13  SING N N 22 
P19 C14 C15  SING Y N 23 
P19 C14 H14  SING N N 24 
P19 C15 C16  DOUB Y N 25 
P19 C15 H15  SING N N 26 
P19 C16 H16  SING N N 27 
P19 N17 C18  SING N N 28 
P19 N17 HN17 SING N N 29 
P19 C18 C23  DOUB Y N 30 
P19 C18 C19  SING Y N 31 
P19 C19 C20  DOUB Y N 32 
P19 C19 H19  SING N N 33 
P19 C20 C21  SING Y N 34 
P19 C20 H20  SING N N 35 
P19 C21 C22  DOUB Y N 36 
P19 C21 H21  SING N N 37 
P19 C22 C23  SING Y N 38 
P19 C22 H22  SING N N 39 
P19 C23 H23  SING N N 40 
# 
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 
P19 SMILES           ACDLabs              10.04 n2c1ccnn1c(nc2Nc3ccccc3)Nc4ccccc4                                                                                          
P19 InChI            InChI                1.02b InChI=1/C17H14N6/c1-3-7-13(8-4-1)19-16-21-15-11-12-18-23(15)17(22-16)20-14-9-5-2-6-10-14/h1-12H,(H2,19,20,21,22)/f/h19-20H 
P19 InChIKey         InChI                1.02b LLYYAUZAGCZEKV-NPVYFSBICN                                                                                                  
P19 SMILES_CANONICAL CACTVS               3.341 N(c1ccccc1)c2nc(Nc3ccccc3)n4nccc4n2                                                                                        
P19 SMILES           CACTVS               3.341 N(c1ccccc1)c2nc(Nc3ccccc3)n4nccc4n2                                                                                        
P19 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 c1ccc(cc1)Nc2nc3ccnn3c(n2)Nc4ccccc4                                                                                        
P19 SMILES           "OpenEye OEToolkits" 1.5.0 c1ccc(cc1)Nc2nc3ccnn3c(n2)Nc4ccccc4                                                                                        
# 
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 
P19 "SYSTEMATIC NAME" ACDLabs              10.04 "N,N'-diphenylpyrazolo[1,5-a][1,3,5]triazine-2,4-diamine" 
P19 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "N,N'-diphenylpyrazolo[5,1-f][1,3,5]triazine-2,4-diamine" 
# 
