data_P44
# 
_chem_comp.id                                    P44 
_chem_comp.name                                  2-(CYCLOHEXYLMETHYLAMINO)-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                               "C19 H21 N7" 
_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                        347.417 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     P44 
_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 
P44 N01  N01  N 0 1 Y N N 20.115 9.589  19.749 -3.241 -2.560 -0.170 N01  P44 1  
P44 C02  C02  C 0 1 Y N N 20.357 9.850  18.437 -2.757 -3.772 -0.154 C02  P44 2  
P44 C03  C03  C 0 1 Y N N 21.333 8.937  17.992 -1.352 -3.698 -0.055 C03  P44 3  
P44 C04  C04  C 0 1 Y N N 21.648 8.107  19.131 -1.019 -2.336 -0.012 C04  P44 4  
P44 N05  N05  N 0 1 Y N N 20.889 8.549  20.176 -2.195 -1.637 -0.084 N05  P44 5  
P44 N06  N06  N 0 1 Y N N 22.496 7.079  19.296 0.138  -1.674 0.079  N06  P44 6  
P44 C07  C07  C 0 1 Y N N 22.551 6.542  20.511 0.146  -0.350 0.098  C07  P44 7  
P44 N08  N08  N 0 1 Y N N 21.833 6.962  21.546 -0.993 0.346  0.029  N08  P44 8  
P44 C09  C09  C 0 1 Y N N 20.995 7.977  21.362 -2.157 -0.269 -0.061 C09  P44 9  
P44 N10  N10  N 0 1 N N N 20.238 8.454  22.383 -3.318 0.456  -0.131 N10  P44 10 
P44 C11  C11  C 0 1 Y N N 20.315 8.119  23.700 -3.283 1.847  0.004  C11  P44 11 
P44 C12  C12  C 0 1 Y N N 20.654 6.851  24.170 -4.192 2.637  -0.689 C12  P44 12 
P44 C13  C13  C 0 1 Y N N 20.644 6.559  25.533 -4.154 4.011  -0.554 C13  P44 13 
P44 C14  C14  C 0 1 Y N N 20.293 7.546  26.450 -3.213 4.601  0.269  C14  P44 14 
P44 C15  C15  C 0 1 Y N N 19.987 8.825  25.991 -2.306 3.818  0.960  C15  P44 15 
P44 C16  C16  C 0 1 Y N N 19.999 9.113  24.627 -2.342 2.443  0.835  C16  P44 16 
P44 N17  N17  N 0 1 N N N 23.380 5.486  20.696 1.347  0.321  0.192  N17  P44 17 
P44 C18  C18  C 0 1 N N N 23.545 4.867  22.008 2.602  -0.431 0.269  C18  P44 18 
P44 C19  C19  C 0 1 N N N 22.524 3.754  22.242 3.776  0.545  0.365  C19  P44 19 
P44 C20  C20  C 0 1 N N N 22.673 2.610  21.233 5.075  -0.237 0.570  C20  P44 20 
P44 C21  C21  C 0 1 N N N 21.568 1.572  21.464 6.249  0.739  0.666  C21  P44 21 
P44 C22  C22  C 0 1 N N N 21.617 1.008  22.887 6.343  1.552  -0.626 C22  P44 22 
P44 C23  C23  C 0 1 N N N 21.498 2.143  23.913 5.044  2.335  -0.831 C23  P44 23 
P44 C24  C24  C 0 1 N N N 22.554 3.228  23.682 3.870  1.359  -0.928 C24  P44 24 
P44 C25  C25  C 0 1 N N N 21.959 8.859  16.705 -0.441 -4.801 -0.007 C25  P44 25 
P44 N26  N26  N 0 1 N N N 22.540 8.859  15.702 0.282  -5.677 0.031  N26  P44 26 
P44 H02  H02  H 0 1 N N N 19.886 10.619 17.843 -3.337 -4.682 -0.208 H02  P44 27 
P44 HN10 HN10 H 0 0 N N N 19.543 9.130  22.139 -4.165 0.004  -0.274 HN10 P44 28 
P44 H12  H12  H 0 1 N N N 20.929 6.081  23.465 -4.927 2.177  -1.333 H12  P44 29 
P44 H13  H13  H 0 1 N N N 20.908 5.570  25.877 -4.860 4.626  -1.092 H13  P44 30 
P44 H14  H14  H 0 1 N N N 20.258 7.322  27.506 -3.185 5.675  0.373  H14  P44 31 
P44 H15  H15  H 0 1 N N N 19.738 9.602  26.699 -1.572 4.281  1.603  H15  P44 32 
P44 H16  H16  H 0 1 N N N 19.763 10.110 24.286 -1.638 1.831  1.378  H16  P44 33 
P44 HN17 HN17 H 0 0 N N N 23.033 4.763  20.098 1.361  1.291  0.207  HN17 P44 34 
P44 H181 1H18 H 0 0 N N N 24.556 4.438  22.071 2.589  -1.071 1.151  H181 P44 35 
P44 H182 2H18 H 0 0 N N N 23.391 5.641  22.775 2.713  -1.045 -0.625 H182 P44 36 
P44 H19  H19  H 0 1 N N N 21.536 4.209  22.081 3.621  1.219  1.208  H19  P44 37 
P44 H201 1H20 H 0 0 N N N 22.591 3.010  20.212 5.008  -0.817 1.491  H201 P44 38 
P44 H202 2H20 H 0 0 N N N 23.655 2.133  21.365 5.230  -0.911 -0.273 H202 P44 39 
P44 H211 1H21 H 0 0 N N N 20.591 2.053  21.307 6.094  1.412  1.509  H211 P44 40 
P44 H212 2H21 H 0 0 N N N 21.719 0.743  20.757 7.174  0.181  0.813  H212 P44 41 
P44 H221 1H22 H 0 0 N N N 20.783 0.305  23.027 7.180  2.248  -0.558 H221 P44 42 
P44 H222 2H22 H 0 0 N N N 22.576 0.490  23.035 6.498  0.879  -1.469 H222 P44 43 
P44 H231 1H23 H 0 0 N N N 20.500 2.597  23.824 4.889  3.009  0.011  H231 P44 44 
P44 H232 2H23 H 0 0 N N N 21.654 1.718  24.916 5.111  2.915  -1.752 H232 P44 45 
P44 H241 1H24 H 0 0 N N N 23.548 2.801  23.881 4.026  0.686  -1.770 H241 P44 46 
P44 H242 2H24 H 0 0 N N N 22.337 4.068  24.359 2.945  1.917  -1.074 H242 P44 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 
P44 N01 C02  DOUB Y N 1  
P44 N01 N05  SING Y N 2  
P44 C02 C03  SING Y N 3  
P44 C02 H02  SING N N 4  
P44 C03 C25  SING N N 5  
P44 C03 C04  DOUB Y N 6  
P44 C04 N06  SING Y N 7  
P44 C04 N05  SING Y N 8  
P44 N05 C09  SING Y N 9  
P44 N06 C07  DOUB Y N 10 
P44 C07 N17  SING N N 11 
P44 C07 N08  SING Y N 12 
P44 N08 C09  DOUB Y N 13 
P44 C09 N10  SING N N 14 
P44 N10 C11  SING N N 15 
P44 N10 HN10 SING N N 16 
P44 C11 C12  DOUB Y N 17 
P44 C11 C16  SING Y N 18 
P44 C12 C13  SING Y N 19 
P44 C12 H12  SING N N 20 
P44 C13 C14  DOUB Y N 21 
P44 C13 H13  SING N N 22 
P44 C14 C15  SING Y N 23 
P44 C14 H14  SING N N 24 
P44 C15 C16  DOUB Y N 25 
P44 C15 H15  SING N N 26 
P44 C16 H16  SING N N 27 
P44 N17 C18  SING N N 28 
P44 N17 HN17 SING N N 29 
P44 C18 C19  SING N N 30 
P44 C18 H181 SING N N 31 
P44 C18 H182 SING N N 32 
P44 C19 C20  SING N N 33 
P44 C19 C24  SING N N 34 
P44 C19 H19  SING N N 35 
P44 C20 C21  SING N N 36 
P44 C20 H201 SING N N 37 
P44 C20 H202 SING N N 38 
P44 C21 C22  SING N N 39 
P44 C21 H211 SING N N 40 
P44 C21 H212 SING N N 41 
P44 C22 C23  SING N N 42 
P44 C22 H221 SING N N 43 
P44 C22 H222 SING N N 44 
P44 C23 C24  SING N N 45 
P44 C23 H231 SING N N 46 
P44 C23 H232 SING N N 47 
P44 C24 H241 SING N N 48 
P44 C24 H242 SING N N 49 
P44 C25 N26  TRIP 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 
P44 SMILES           ACDLabs              10.04 N#Cc4cnn1c4nc(nc1Nc2ccccc2)NCC3CCCCC3                                                                                                                           
P44 InChI            InChI                1.02b InChI=1/C19H21N7/c20-11-15-13-22-26-17(15)24-18(21-12-14-7-3-1-4-8-14)25-19(26)23-16-9-5-2-6-10-16/h2,5-6,9-10,13-14H,1,3-4,7-8,12H2,(H2,21,23,24,25)/f/h21,23H 
P44 InChIKey         InChI                1.02b NCVMTHVSAJMOPI-NPQUBYNZCB                                                                                                                                       
P44 SMILES_CANONICAL CACTVS               3.341 N#Cc1cnn2c(Nc3ccccc3)nc(NCC4CCCCC4)nc12                                                                                                                         
P44 SMILES           CACTVS               3.341 N#Cc1cnn2c(Nc3ccccc3)nc(NCC4CCCCC4)nc12                                                                                                                         
P44 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 c1ccc(cc1)Nc2nc(nc3n2ncc3C#N)NCC4CCCCC4                                                                                                                         
P44 SMILES           "OpenEye OEToolkits" 1.5.0 c1ccc(cc1)Nc2nc(nc3n2ncc3C#N)NCC4CCCCC4                                                                                                                         
# 
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 
P44 "SYSTEMATIC NAME" ACDLabs              10.04 2-[(cyclohexylmethyl)amino]-4-(phenylamino)pyrazolo[1,5-a][1,3,5]triazine-8-carbonitrile 
P44 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 2-(cyclohexylmethylamino)-4-phenylazanyl-pyrazolo[1,5-a][1,3,5]triazine-8-carbonitrile   
# 
