data_P29
# 
_chem_comp.id                                    P29 
_chem_comp.name                                  4-(2-(1H-IMIDAZOL-4-YL)ETHYLAMINO)-2-(PHENYLAMINO)PYRAZOLO[1,5-A][1,3,5]TRIAZINE-8-CARBONITRILE 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C17 H15 N9" 
_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                        345.361 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     P29 
_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 
P29 N01  N01  N 0 1 Y N N 20.134 9.939  19.707 -0.236 -3.388 0.029  N01  P29 1  
P29 C02  C02  C 0 1 Y N N 20.439 10.035 18.386 -1.443 -3.886 0.052  C02  P29 2  
P29 C03  C03  C 0 1 Y N N 21.407 9.065  18.066 -2.371 -2.824 0.079  C03  P29 3  
P29 C04  C04  C 0 1 Y N N 21.665 8.355  19.300 -1.628 -1.634 0.071  C04  P29 4  
P29 N05  N05  N 0 1 Y N N 20.876 8.932  20.252 -0.306 -1.992 0.040  N05  P29 5  
P29 N06  N06  N 0 1 Y N N 22.474 7.333  19.632 -1.962 -0.340 0.086  N06  P29 6  
P29 C07  C07  C 0 1 Y N N 22.466 6.929  20.901 -1.018 0.589  0.072  C07  P29 7  
P29 N08  N08  N 0 1 Y N N 21.711 7.483  21.843 0.275  0.256  0.043  N08  P29 8  
P29 C09  C09  C 0 1 Y N N 20.919 8.491  21.495 0.647  -1.010 0.027  C09  P29 9  
P29 N10  N10  N 0 1 N N N 20.155 9.104  22.429 1.977  -1.339 -0.004 N10  P29 10 
P29 C11  C11  C 0 1 N N N 20.144 8.666  23.823 2.992  -0.283 -0.018 C11  P29 11 
P29 C12  C12  C 0 1 N N N 21.314 9.260  24.607 4.385  -0.916 -0.052 C12  P29 12 
P29 C13  C13  C 0 1 Y N N 21.257 8.715  26.016 5.429  0.171  -0.067 C13  P29 13 
P29 N14  N14  N 0 1 Y N N 21.290 7.395  26.301 6.087  0.685  1.018  N14  P29 14 
P29 C15  C15  C 0 1 Y N N 21.222 7.288  27.657 6.933  1.633  0.560  C15  P29 15 
P29 N16  N16  N 0 1 Y N N 21.146 8.532  28.212 6.813  1.709  -0.737 N16  P29 16 
P29 C17  C17  C 0 1 Y N N 21.166 9.454  27.212 5.899  0.818  -1.150 C17  P29 17 
P29 N18  N18  N 0 1 N N N 23.221 5.892  21.351 -1.377 1.922  0.088  N18  P29 18 
P29 C19  C19  C 0 1 Y N N 23.991 5.026  20.643 -2.724 2.284  0.001  C19  P29 19 
P29 C20  C20  C 0 1 Y N N 23.997 4.927  19.249 -3.186 3.413  0.666  C20  P29 20 
P29 C21  C21  C 0 1 Y N N 24.819 4.016  18.589 -4.517 3.768  0.577  C21  P29 21 
P29 C22  C22  C 0 1 Y N N 25.653 3.185  19.332 -5.391 3.002  -0.173 C22  P29 22 
P29 C23  C23  C 0 1 Y N N 25.650 3.267  20.723 -4.934 1.878  -0.837 C23  P29 23 
P29 C24  C24  C 0 1 Y N N 24.823 4.181  21.375 -3.603 1.520  -0.757 C24  P29 24 
P29 C25  C25  C 0 1 N N N 22.069 8.893  16.809 -3.798 -2.939 0.107  C25  P29 25 
P29 N26  N26  N 0 1 N N N 22.661 8.854  15.813 -4.930 -3.030 0.130  N26  P29 26 
P29 H02  H02  H 0 1 N N N 20.008 10.742 17.693 -1.691 -4.937 0.050  H02  P29 27 
P29 HN10 HN10 H 0 0 N N N 20.467 10.054 22.449 2.246  -2.271 -0.016 HN10 P29 28 
P29 H111 1H11 H 0 0 N N N 19.203 8.992  24.290 2.855  0.341  -0.901 H111 P29 29 
P29 H112 2H11 H 0 0 N N N 20.236 7.570  23.842 2.893  0.329  0.878  H112 P29 30 
P29 H121 1H12 H 0 0 N N N 22.266 8.977  24.133 4.522  -1.540 0.831  H121 P29 31 
P29 H122 2H12 H 0 0 N N N 21.246 10.358 24.620 4.484  -1.527 -0.949 H122 P29 32 
P29 HN14 HN14 H 0 0 N N N 21.352 6.643  25.645 5.968  0.418  1.943  HN14 P29 33 
P29 H15  H15  H 0 1 N N N 21.227 6.360  28.209 7.598  2.229  1.167  H15  P29 34 
P29 H17  H17  H 0 1 N N N 21.121 10.528 27.314 5.592  0.651  -2.172 H17  P29 35 
P29 HN18 HN18 H 0 0 N N N 23.208 5.747  22.340 -0.694 2.607  0.160  HN18 P29 36 
P29 H20  H20  H 0 1 N N N 23.350 5.571  18.671 -2.505 4.011  1.253  H20  P29 37 
P29 H21  H21  H 0 1 N N N 24.809 3.955  17.511 -4.877 4.645  1.095  H21  P29 38 
P29 H22  H22  H 0 1 N N N 26.300 2.479  18.832 -6.432 3.282  -0.240 H22  P29 39 
P29 H23  H23  H 0 1 N N N 26.292 2.618  21.300 -5.619 1.281  -1.421 H23  P29 40 
P29 H24  H24  H 0 1 N N N 24.827 4.234  22.454 -3.246 0.645  -1.280 H24  P29 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 
P29 N01 C02  DOUB Y N 1  
P29 N01 N05  SING Y N 2  
P29 C02 C03  SING Y N 3  
P29 C02 H02  SING N N 4  
P29 C03 C25  SING N N 5  
P29 C03 C04  DOUB Y N 6  
P29 C04 N06  SING Y N 7  
P29 C04 N05  SING Y N 8  
P29 N05 C09  SING Y N 9  
P29 N06 C07  DOUB Y N 10 
P29 C07 N18  SING N N 11 
P29 C07 N08  SING Y N 12 
P29 N08 C09  DOUB Y N 13 
P29 C09 N10  SING N N 14 
P29 N10 C11  SING N N 15 
P29 N10 HN10 SING N N 16 
P29 C11 C12  SING N N 17 
P29 C11 H111 SING N N 18 
P29 C11 H112 SING N N 19 
P29 C12 C13  SING N N 20 
P29 C12 H121 SING N N 21 
P29 C12 H122 SING N N 22 
P29 C13 N14  SING Y N 23 
P29 C13 C17  DOUB Y N 24 
P29 N14 C15  SING Y N 25 
P29 N14 HN14 SING N N 26 
P29 C15 N16  DOUB Y N 27 
P29 C15 H15  SING N N 28 
P29 N16 C17  SING Y N 29 
P29 C17 H17  SING N N 30 
P29 N18 C19  SING N N 31 
P29 N18 HN18 SING N N 32 
P29 C19 C20  SING Y N 33 
P29 C19 C24  DOUB Y N 34 
P29 C20 C21  DOUB Y N 35 
P29 C20 H20  SING N N 36 
P29 C21 C22  SING Y N 37 
P29 C21 H21  SING N N 38 
P29 C22 C23  DOUB Y N 39 
P29 C22 H22  SING N N 40 
P29 C23 C24  SING Y N 41 
P29 C23 H23  SING N N 42 
P29 C24 H24  SING N N 43 
P29 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 
P29 SMILES           ACDLabs              10.04 N#Cc4cnn1c4nc(nc1NCCc2cncn2)Nc3ccccc3                                                                                                                      
P29 InChI            InChI                1.02b InChI=1/C17H15N9/c18-8-12-9-22-26-15(12)24-16(23-13-4-2-1-3-5-13)25-17(26)20-7-6-14-10-19-11-21-14/h1-5,9-11H,6-7H2,(H,19,21)(H2,20,23,24,25)/f/h20-21,23H 
P29 InChIKey         InChI                1.02b IWUUKHQIKFHWIW-XUWSGZCTCL                                                                                                                                  
P29 SMILES_CANONICAL CACTVS               3.341 N#Cc1cnn2c(NCCc3[nH]cnc3)nc(Nc4ccccc4)nc12                                                                                                                 
P29 SMILES           CACTVS               3.341 N#Cc1cnn2c(NCCc3[nH]cnc3)nc(Nc4ccccc4)nc12                                                                                                                 
P29 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 c1ccc(cc1)Nc2nc3c(cnn3c(n2)NCCc4cnc[nH]4)C#N                                                                                                               
P29 SMILES           "OpenEye OEToolkits" 1.5.0 c1ccc(cc1)Nc2nc3c(cnn3c(n2)NCCc4cnc[nH]4)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 
P29 "SYSTEMATIC NAME" ACDLabs              10.04 4-{[2-(1H-imidazol-5-yl)ethyl]amino}-2-(phenylamino)pyrazolo[1,5-a][1,3,5]triazine-8-carbonitrile 
P29 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 4-[2-(3H-imidazol-4-yl)ethylamino]-2-phenylazanyl-pyrazolo[5,1-f][1,3,5]triazine-8-carbonitrile   
# 
