data_P45
# 
_chem_comp.id                                    P45 
_chem_comp.name                                  2-(4-CHLOROBENZYLAMINO)-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 H14 Cl 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                        375.814 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     P45 
_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 
P45 N01  N01  N  0 1 Y N N 20.120 9.496  19.763 -4.526 -1.571 -0.013 N01  P45 1  
P45 C02  C02  C  0 1 Y N N 20.389 9.772  18.463 -4.454 -2.875 0.019  C02  P45 2  
P45 C03  C03  C  0 1 Y N N 21.394 8.892  18.026 -3.095 -3.253 0.030  C03  P45 3  
P45 C04  C04  C  0 1 Y N N 21.697 8.064  19.172 -2.342 -2.070 0.002  C04  P45 4  
P45 N05  N05  N  0 1 Y N N 20.903 8.473  20.207 -3.236 -1.032 -0.024 N05  P45 5  
P45 N06  N06  N  0 1 Y N N 22.553 7.051  19.374 -1.031 -1.813 -0.003 N06  P45 6  
P45 C07  C07  C  0 1 Y N N 22.582 6.502  20.583 -0.600 -0.561 -0.033 C07  P45 7  
P45 N08  N08  N  0 1 Y N N 21.825 6.886  21.607 -1.459 0.462  -0.059 N08  P45 8  
P45 C09  C09  C  0 1 Y N N 20.980 7.891  21.394 -2.762 0.251  -0.055 C09  P45 9  
P45 N10  N10  N  0 1 N N N 20.211 8.343  22.417 -3.633 1.310  -0.082 N10  P45 10 
P45 C11  C11  C  0 1 Y N N 20.297 7.963  23.722 -3.146 2.618  -0.002 C11  P45 11 
P45 C12  C12  C  0 1 Y N N 20.634 6.669  24.119 -3.801 3.647  -0.667 C12  P45 12 
P45 C13  C13  C  0 1 Y N N 20.612 6.293  25.462 -3.318 4.938  -0.586 C13  P45 13 
P45 C14  C14  C  0 1 Y N N 20.248 7.220  26.439 -2.183 5.207  0.156  C14  P45 14 
P45 C15  C15  C  0 1 Y N N 19.958 8.530  26.055 -1.528 4.186  0.820  C15  P45 15 
P45 C16  C16  C  0 1 Y N N 19.989 8.902  24.712 -2.010 2.894  0.748  C16  P45 16 
P45 N17  N17  N  0 1 N N N 23.451 5.482  20.778 0.756  -0.309 -0.038 N17  P45 17 
P45 C18  C18  C  0 1 N N N 23.617 4.826  22.071 1.707  -1.423 -0.009 C18  P45 18 
P45 C19  C19  C  0 1 Y N N 22.594 3.760  22.385 3.114  -0.882 -0.021 C19  P45 19 
P45 C20  C20  C  0 1 Y N N 22.359 3.421  23.716 3.758  -0.659 -1.224 C20  P45 20 
P45 C21  C21  C  0 1 Y N N 21.436 2.426  24.033 5.048  -0.162 -1.235 C21  P45 21 
P45 C22  C22  C  0 1 Y N N 20.740 1.750  23.031 5.695  0.110  -0.043 C22  P45 22 
P45 C23  C23  C  0 1 Y N N 20.953 2.122  21.706 5.050  -0.114 1.160  C23  P45 23 
P45 C24  C24  C  0 1 Y N N 21.879 3.113  21.377 3.757  -0.605 1.170  C24  P45 24 
P45 C25  C25  C  0 1 N N N 21.988 8.867  16.723 -2.583 -4.590 0.064  C25  P45 25 
P45 N26  N26  N  0 1 N N N 22.492 8.946  15.682 -2.176 -5.650 0.090  N26  P45 26 
P45 CL27 CL27 CL 0 0 N N N 19.654 0.456  23.437 7.315  0.732  -0.056 CL27 P45 27 
P45 H02  H02  H  0 1 N N N 19.913 10.536 17.866 -5.295 -3.551 0.034  H02  P45 28 
P45 HN10 HN10 H  0 0 N N N 19.513 9.022  22.190 -4.587 1.151  -0.156 HN10 P45 29 
P45 H12  H12  H  0 1 N N N 20.918 5.943  23.371 -4.688 3.437  -1.247 H12  P45 30 
P45 H13  H13  H  0 1 N N N 20.877 5.285  25.745 -3.827 5.738  -1.103 H13  P45 31 
P45 H14  H14  H  0 1 N N N 20.191 6.928  27.477 -1.806 6.218  0.218  H14  P45 32 
P45 H15  H15  H  0 1 N N N 19.707 9.264  26.807 -0.641 4.400  1.399  H15  P45 33 
P45 H16  H16  H  0 1 N N N 19.774 9.923  24.434 -1.501 2.097  1.270  H16  P45 34 
P45 HN17 HN17 H  0 0 N N N 23.156 4.760  20.152 1.079  0.605  -0.060 HN17 P45 35 
P45 H181 1H18 H  0 0 N N N 24.608 4.349  22.078 1.552  -2.011 0.895  H181 P45 36 
P45 H182 2H18 H  0 0 N N N 23.492 5.609  22.834 1.554  -2.055 -0.884 H182 P45 37 
P45 H20  H20  H  0 1 N N N 22.894 3.931  24.504 3.253  -0.872 -2.154 H20  P45 38 
P45 H21  H21  H  0 1 N N N 21.257 2.175  25.068 5.551  0.012  -2.175 H21  P45 39 
P45 H23  H23  H  0 1 N N N 20.393 1.636  20.921 5.554  0.098  2.091  H23  P45 40 
P45 H24  H24  H  0 1 N N N 22.042 3.379  20.343 3.252  -0.775 2.109  H24  P45 41 
# 
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 
P45 N01 C02  DOUB Y N 1  
P45 N01 N05  SING Y N 2  
P45 C02 C03  SING Y N 3  
P45 C02 H02  SING N N 4  
P45 C03 C25  SING N N 5  
P45 C03 C04  DOUB Y N 6  
P45 C04 N06  SING Y N 7  
P45 C04 N05  SING Y N 8  
P45 N05 C09  SING Y N 9  
P45 N06 C07  DOUB Y N 10 
P45 C07 N17  SING N N 11 
P45 C07 N08  SING Y N 12 
P45 N08 C09  DOUB Y N 13 
P45 C09 N10  SING N N 14 
P45 N10 C11  SING N N 15 
P45 N10 HN10 SING N N 16 
P45 C11 C12  DOUB Y N 17 
P45 C11 C16  SING Y N 18 
P45 C12 C13  SING Y N 19 
P45 C12 H12  SING N N 20 
P45 C13 C14  DOUB Y N 21 
P45 C13 H13  SING N N 22 
P45 C14 C15  SING Y N 23 
P45 C14 H14  SING N N 24 
P45 C15 C16  DOUB Y N 25 
P45 C15 H15  SING N N 26 
P45 C16 H16  SING N N 27 
P45 N17 C18  SING N N 28 
P45 N17 HN17 SING N N 29 
P45 C18 C19  SING N N 30 
P45 C18 H181 SING N N 31 
P45 C18 H182 SING N N 32 
P45 C19 C24  SING Y N 33 
P45 C19 C20  DOUB Y N 34 
P45 C20 C21  SING Y N 35 
P45 C20 H20  SING N N 36 
P45 C21 C22  DOUB Y N 37 
P45 C21 H21  SING N N 38 
P45 C22 C23  SING Y N 39 
P45 C22 CL27 SING N N 40 
P45 C23 C24  DOUB Y N 41 
P45 C23 H23  SING N N 42 
P45 C24 H24  SING N N 43 
P45 C25 N26  TRIP N N 44 
# 
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 
P45 SMILES           ACDLabs              10.04 Clc1ccc(cc1)CNc3nc2c(C#N)cnn2c(n3)Nc4ccccc4                                                                                                      
P45 InChI            InChI                1.02b InChI=1/C19H14ClN7/c20-15-8-6-13(7-9-15)11-22-18-25-17-14(10-21)12-23-27(17)19(26-18)24-16-4-2-1-3-5-16/h1-9,12H,11H2,(H2,22,24,25,26)/f/h22,24H 
P45 InChIKey         InChI                1.02b QCVULERVJOYHCP-VVKINWOJCE                                                                                                                        
P45 SMILES_CANONICAL CACTVS               3.341 Clc1ccc(CNc2nc(Nc3ccccc3)n4ncc(C#N)c4n2)cc1                                                                                                      
P45 SMILES           CACTVS               3.341 Clc1ccc(CNc2nc(Nc3ccccc3)n4ncc(C#N)c4n2)cc1                                                                                                      
P45 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 c1ccc(cc1)Nc2nc(nc3n2ncc3C#N)NCc4ccc(cc4)Cl                                                                                                      
P45 SMILES           "OpenEye OEToolkits" 1.5.0 c1ccc(cc1)Nc2nc(nc3n2ncc3C#N)NCc4ccc(cc4)Cl                                                                                                      
# 
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 
P45 "SYSTEMATIC NAME" ACDLabs              10.04 2-[(4-chlorobenzyl)amino]-4-(phenylamino)pyrazolo[1,5-a][1,3,5]triazine-8-carbonitrile       
P45 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 2-[(4-chlorophenyl)methylamino]-4-phenylazanyl-pyrazolo[1,5-a][1,3,5]triazine-8-carbonitrile 
# 
