data_P55
# 
_chem_comp.id                                    P55 
_chem_comp.name                                  2-(4-ETHYLPIPERAZIN-1-YL)-4-(PHENYLAMINO)PYRAZOLO[1,5-A][1,3,5]TRIAZINE-8-CARBONITRILE 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C18 H20 N8" 
_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                        348.405 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     P55 
_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 
P55 N01  N01  N 0 1 Y N N 19.904 9.495  19.746 -3.400 -2.054 0.340  N01  P55 1  
P55 C02  C02  C 0 1 Y N N 20.196 9.728  18.444 -3.169 -3.339 0.362  C02  P55 2  
P55 C03  C03  C 0 1 Y N N 21.195 8.824  18.037 -1.794 -3.557 0.138  C03  P55 3  
P55 C04  C04  C 0 1 Y N N 21.478 8.019  19.208 -1.203 -2.295 -0.024 C04  P55 4  
P55 N05  N05  N 0 1 Y N N 20.674 8.474  20.214 -2.205 -1.369 0.102  N05  P55 5  
P55 N06  N06  N 0 1 Y N N 22.318 7.001  19.452 0.047  -1.888 -0.259 N06  P55 6  
P55 C07  C07  C 0 1 Y N N 22.310 6.497  20.684 0.315  -0.595 -0.367 C07  P55 7  
P55 N08  N08  N 0 1 Y N N 21.542 6.932  21.678 -0.651 0.320  -0.246 N08  P55 8  
P55 C09  C09  C 0 1 Y N N 20.716 7.939  21.422 -1.899 -0.041 -0.014 C09  P55 9  
P55 N10  N10  N 0 1 N N N 19.917 8.461  22.386 -2.881 0.909  0.108  N10  P55 10 
P55 C11  C11  C 0 1 Y N N 20.002 8.139  23.705 -2.546 2.266  0.106  C11  P55 11 
P55 C12  C12  C 0 1 Y N N 20.159 6.817  24.128 -3.398 3.193  -0.480 C12  P55 12 
P55 C13  C13  C 0 1 Y N N 20.127 6.485  25.480 -3.064 4.533  -0.480 C13  P55 13 
P55 C14  C14  C 0 1 Y N N 19.942 7.489  26.432 -1.882 4.952  0.101  C14  P55 14 
P55 C15  C15  C 0 1 Y N N 19.849 8.818  26.020 -1.030 4.032  0.685  C15  P55 15 
P55 C16  C16  C 0 1 Y N N 19.885 9.146  24.664 -1.362 2.692  0.694  C16  P55 16 
P55 N17  N17  N 0 1 N N N 23.166 5.402  20.961 1.610  -0.188 -0.609 N17  P55 17 
P55 C18  C18  C 0 1 N N N 23.255 4.837  22.319 1.937  1.238  -0.763 C18  P55 18 
P55 C19  C19  C 0 1 N N N 22.545 3.481  22.411 3.104  1.574  0.171  C19  P55 19 
P55 N20  N20  N 0 1 N N N 22.997 2.621  21.300 4.216  0.650  -0.088 N20  P55 20 
P55 C21  C21  C 0 1 N N N 22.832 3.184  19.950 3.839  -0.737 0.213  C21  P55 21 
P55 C22  C22  C 0 1 N N N 23.520 4.542  19.817 2.702  -1.167 -0.714 C22  P55 22 
P55 C23  C23  C 0 1 N N N 22.474 1.245  21.343 5.415  1.045  0.664  C23  P55 23 
P55 C24  C24  C 0 1 N N N 20.945 1.208  21.252 6.612  0.221  0.185  C24  P55 24 
P55 C25  C25  C 0 1 N N N 21.811 8.764  16.744 -1.129 -4.824 0.085  C25  P55 25 
P55 N26  N26  N 0 1 N N N 22.310 8.809  15.698 -0.601 -5.829 0.044  N26  P55 26 
P55 H02  H02  H 0 1 N N N 19.738 10.482 17.821 -3.910 -4.109 0.526  H02  P55 27 
P55 HN10 HN10 H 0 0 N N N 19.222 9.124  22.110 -3.808 0.638  0.197  HN10 P55 28 
P55 H12  H12  H 0 1 N N N 20.308 6.039  23.394 -4.322 2.866  -0.934 H12  P55 29 
P55 H13  H13  H 0 1 N N N 20.245 5.457  25.790 -3.727 5.254  -0.935 H13  P55 30 
P55 H14  H14  H 0 1 N N N 19.871 7.238  27.480 -1.622 6.001  0.099  H14  P55 31 
P55 H15  H15  H 0 1 N N N 19.748 9.601  26.757 -0.108 4.363  1.138  H15  P55 32 
P55 H16  H16  H 0 1 N N N 19.822 10.179 24.357 -0.699 1.974  1.155  H16  P55 33 
P55 H181 1H18 H 0 0 N N N 24.315 4.700  22.577 2.225  1.438  -1.795 H181 P55 34 
P55 H182 2H18 H 0 0 N N N 22.765 5.532  23.016 1.070  1.843  -0.498 H182 P55 35 
P55 H191 1H19 H 0 0 N N N 22.789 3.002  23.371 3.432  2.598  -0.009 H191 P55 36 
P55 H192 2H19 H 0 0 N N N 21.457 3.628  22.346 2.781  1.472  1.207  H192 P55 37 
P55 H211 1H21 H 0 0 N N N 23.276 2.490  19.221 4.699  -1.389 0.063  H211 P55 38 
P55 H212 2H21 H 0 0 N N N 21.757 3.323  19.764 3.505  -0.807 1.249  H212 P55 39 
P55 H221 1H22 H 0 0 N N N 23.193 5.025  18.884 2.341  -2.151 -0.416 H221 P55 40 
P55 H222 2H22 H 0 0 N N N 24.610 4.394  19.800 3.065  -1.203 -1.741 H222 P55 41 
P55 H231 1H23 H 0 0 N N N 22.890 0.684  20.493 5.614  2.104  0.501  H231 P55 42 
P55 H232 2H23 H 0 0 N N N 22.769 0.798  22.304 5.252  0.865  1.727  H232 P55 43 
P55 H241 1H24 H 0 0 N N N 20.517 1.199  22.265 6.413  -0.838 0.348  H241 P55 44 
P55 H242 2H24 H 0 0 N N N 20.588 2.097  20.711 6.774  0.401  -0.878 H242 P55 45 
P55 H243 3H24 H 0 0 N N N 20.632 0.301  20.714 7.501  0.514  0.743  H243 P55 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 
P55 N01 C02  DOUB Y N 1  
P55 N01 N05  SING Y N 2  
P55 C02 C03  SING Y N 3  
P55 C02 H02  SING N N 4  
P55 C03 C25  SING N N 5  
P55 C03 C04  DOUB Y N 6  
P55 C04 N06  SING Y N 7  
P55 C04 N05  SING Y N 8  
P55 N05 C09  SING Y N 9  
P55 N06 C07  DOUB Y N 10 
P55 C07 N17  SING N N 11 
P55 C07 N08  SING Y N 12 
P55 N08 C09  DOUB Y N 13 
P55 C09 N10  SING N N 14 
P55 N10 C11  SING N N 15 
P55 N10 HN10 SING N N 16 
P55 C11 C12  DOUB Y N 17 
P55 C11 C16  SING Y N 18 
P55 C12 C13  SING Y N 19 
P55 C12 H12  SING N N 20 
P55 C13 C14  DOUB Y N 21 
P55 C13 H13  SING N N 22 
P55 C14 C15  SING Y N 23 
P55 C14 H14  SING N N 24 
P55 C15 C16  DOUB Y N 25 
P55 C15 H15  SING N N 26 
P55 C16 H16  SING N N 27 
P55 N17 C22  SING N N 28 
P55 N17 C18  SING N N 29 
P55 C18 C19  SING N N 30 
P55 C18 H181 SING N N 31 
P55 C18 H182 SING N N 32 
P55 C19 N20  SING N N 33 
P55 C19 H191 SING N N 34 
P55 C19 H192 SING N N 35 
P55 N20 C21  SING N N 36 
P55 N20 C23  SING N N 37 
P55 C21 C22  SING N N 38 
P55 C21 H211 SING N N 39 
P55 C21 H212 SING N N 40 
P55 C22 H221 SING N N 41 
P55 C22 H222 SING N N 42 
P55 C23 C24  SING N N 43 
P55 C23 H231 SING N N 44 
P55 C23 H232 SING N N 45 
P55 C24 H241 SING N N 46 
P55 C24 H242 SING N N 47 
P55 C24 H243 SING N N 48 
P55 C25 N26  TRIP N N 49 
# 
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 
P55 SMILES           ACDLabs              10.04 N#Cc1cnn2c(nc(nc12)N3CCN(CC)CC3)Nc4ccccc4                                                                                                    
P55 InChI            InChI                1.02b InChI=1/C18H20N8/c1-2-24-8-10-25(11-9-24)17-22-16-14(12-19)13-20-26(16)18(23-17)21-15-6-4-3-5-7-15/h3-7,13H,2,8-11H2,1H3,(H,21,22,23)/f/h21H 
P55 InChIKey         InChI                1.02b BIFHJPUTQBOBGJ-PKSOQXRJCI                                                                                                                    
P55 SMILES_CANONICAL CACTVS               3.341 CCN1CCN(CC1)c2nc(Nc3ccccc3)n4ncc(C#N)c4n2                                                                                                    
P55 SMILES           CACTVS               3.341 CCN1CCN(CC1)c2nc(Nc3ccccc3)n4ncc(C#N)c4n2                                                                                                    
P55 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 CCN1CCN(CC1)c2nc3c(cnn3c(n2)Nc4ccccc4)C#N                                                                                                    
P55 SMILES           "OpenEye OEToolkits" 1.5.0 CCN1CCN(CC1)c2nc3c(cnn3c(n2)Nc4ccccc4)C#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 
P55 "SYSTEMATIC NAME" ACDLabs              10.04 2-(4-ethylpiperazin-1-yl)-4-(phenylamino)pyrazolo[1,5-a][1,3,5]triazine-8-carbonitrile 
P55 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 2-(4-ethylpiperazin-1-yl)-4-phenylazanyl-pyrazolo[1,5-a][1,3,5]triazine-8-carbonitrile 
# 
