data_P63
# 
_chem_comp.id                                    P63 
_chem_comp.name                                  N-(3-(8-CYANO-4-(PHENYLAMINO)PYRAZOLO[1,5-A][1,3,5]TRIAZIN-2-YLAMINO)PHENYL)ACETAMIDE 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C20 H16 N8 O" 
_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                        384.394 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     P63 
_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 
P63 N01  N01  N 0 1 Y N N 19.964 9.469  20.123 -3.459 -2.689 -0.385 N01  P63 1  
P63 C02  C02  C 0 1 Y N N 20.229 9.776  18.826 -2.837 -3.834 -0.472 C02  P63 2  
P63 C03  C03  C 0 1 Y N N 21.205 8.889  18.332 -1.452 -3.609 -0.338 C03  P63 3  
P63 C04  C04  C 0 1 Y N N 21.513 8.016  19.443 -1.279 -2.227 -0.163 C04  P63 4  
P63 N05  N05  N 0 1 Y N N 20.740 8.413  20.493 -2.528 -1.665 -0.193 N05  P63 5  
P63 N06  N06  N 0 1 Y N N 22.346 6.974  19.612 -0.208 -1.449 0.011  N06  P63 6  
P63 C07  C07  C 0 1 Y N N 22.382 6.367  20.793 -0.354 -0.140 0.154  C07  P63 7  
P63 N08  N08  N 0 1 Y N N 21.630 6.747  21.822 -1.565 0.424  0.127  N08  P63 8  
P63 C09  C09  C 0 1 Y N N 20.818 7.786  21.646 -2.648 -0.310 -0.044 C09  P63 9  
P63 N10  N10  N 0 1 N N N 20.067 8.311  22.641 -3.886 0.281  -0.070 N10  P63 10 
P63 C11  C11  C 0 1 Y N N 20.108 7.950  23.951 -3.996 1.675  -0.032 C11  P63 11 
P63 C12  C12  C 0 1 Y N N 19.757 8.925  24.888 -3.045 2.466  -0.663 C12  P63 12 
P63 C13  C13  C 0 1 Y N N 19.539 8.523  26.207 -3.157 3.842  -0.623 C13  P63 13 
P63 C14  C14  C 0 1 Y N N 19.698 7.190  26.602 -4.215 4.432  0.044  C14  P63 14 
P63 C15  C15  C 0 1 Y N N 20.195 6.252  25.693 -5.164 3.647  0.673  C15  P63 15 
P63 C16  C16  C 0 1 Y N N 20.398 6.649  24.370 -5.061 2.270  0.632  C16  P63 16 
P63 N17  N17  N 0 1 N N N 23.215 5.310  21.006 0.761  0.654  0.333  N17  P63 17 
P63 C18  C18  C 0 1 Y N N 23.952 4.587  20.119 2.021  0.065  0.479  C18  P63 18 
P63 C19  C19  C 0 1 Y N N 24.157 4.941  18.787 3.145  0.695  -0.037 C19  P63 19 
P63 C20  C20  C 0 1 Y N N 24.993 4.222  17.935 4.394  0.108  0.110  C20  P63 20 
P63 C21  C21  C 0 1 Y N N 25.658 3.111  18.440 4.515  -1.107 0.773  C21  P63 21 
P63 C22  C22  C 0 1 Y N N 25.449 2.714  19.758 3.394  -1.731 1.285  C22  P63 22 
P63 C23  C23  C 0 1 Y N N 24.593 3.441  20.585 2.150  -1.147 1.145  C23  P63 23 
P63 C25  C25  C 0 1 N N N 21.724 8.857  16.997 -0.419 -4.600 -0.374 C25  P63 24 
P63 N26  N26  N 0 1 N N N 22.128 8.901  15.911 0.401  -5.386 -0.403 N26  P63 25 
P63 N27  N27  N 0 1 N N N 24.996 4.409  16.591 5.530  0.739  -0.409 N27  P63 26 
P63 C28  C28  C 0 1 N N N 25.127 5.561  15.895 5.613  2.084  -0.407 C28  P63 27 
P63 O29  O29  O 0 1 N N N 25.242 5.567  14.675 4.751  2.745  0.133  O29  P63 28 
P63 C30  C30  C 0 1 N N N 25.138 6.888  16.653 6.778  2.768  -1.077 C30  P63 29 
P63 H02  H02  H 0 1 N N N 19.765 10.573 18.264 -3.307 -4.795 -0.621 H02  P63 30 
P63 HN10 HN10 H 0 0 N N N 19.421 9.032  22.389 -4.685 -0.268 -0.115 HN10 P63 31 
P63 H12  H12  H 0 1 N N N 19.657 9.961  24.600 -2.218 2.006  -1.183 H12  P63 32 
P63 H13  H13  H 0 1 N N N 19.241 9.258  26.940 -2.417 4.458  -1.113 H13  P63 33 
P63 H14  H14  H 0 1 N N N 19.438 6.887  27.605 -4.300 5.508  0.074  H14  P63 34 
P63 H15  H15  H 0 1 N N N 20.417 5.243  26.007 -5.989 4.111  1.193  H15  P63 35 
P63 H16  H16  H 0 1 N N N 20.787 5.937  23.657 -5.805 1.658  1.120  H16  P63 36 
P63 HN17 HN17 H 0 0 N N N 23.298 5.021  21.960 0.671  1.619  0.359  HN17 P63 37 
P63 H19  H19  H 0 1 N N N 23.646 5.810  18.398 3.048  1.639  -0.552 H19  P63 38 
P63 H21  H21  H 0 1 N N N 26.337 2.556  17.810 5.487  -1.564 0.887  H21  P63 39 
P63 H22  H22  H 0 1 N N N 25.952 1.839  20.142 3.491  -2.676 1.800  H22  P63 40 
P63 H23  H23  H 0 1 N N N 24.425 3.111  21.600 1.276  -1.635 1.551  H23  P63 41 
P63 HN27 HN27 H 0 0 N N N 24.886 3.582  16.040 6.257  0.208  -0.770 HN27 P63 42 
P63 H301 1H30 H 0 0 N N N 25.141 6.693  17.735 7.443  2.017  -1.503 H301 P63 43 
P63 H302 2H30 H 0 0 N N N 26.039 7.458  16.381 6.410  3.419  -1.870 H302 P63 44 
P63 H303 3H30 H 0 0 N N N 24.242 7.469  16.388 7.322  3.361  -0.342 H303 P63 45 
# 
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 
P63 N01 C02  DOUB Y N 1  
P63 N01 N05  SING Y N 2  
P63 C02 C03  SING Y N 3  
P63 C02 H02  SING N N 4  
P63 C03 C25  SING N N 5  
P63 C03 C04  DOUB Y N 6  
P63 C04 N06  SING Y N 7  
P63 C04 N05  SING Y N 8  
P63 N05 C09  SING Y N 9  
P63 N06 C07  DOUB Y N 10 
P63 C07 N17  SING N N 11 
P63 C07 N08  SING Y N 12 
P63 N08 C09  DOUB Y N 13 
P63 C09 N10  SING N N 14 
P63 N10 C11  SING N N 15 
P63 N10 HN10 SING N N 16 
P63 C11 C16  DOUB Y N 17 
P63 C11 C12  SING Y N 18 
P63 C12 C13  DOUB Y N 19 
P63 C12 H12  SING N N 20 
P63 C13 C14  SING Y N 21 
P63 C13 H13  SING N N 22 
P63 C14 C15  DOUB Y N 23 
P63 C14 H14  SING N N 24 
P63 C15 C16  SING Y N 25 
P63 C15 H15  SING N N 26 
P63 C16 H16  SING N N 27 
P63 N17 C18  SING N N 28 
P63 N17 HN17 SING N N 29 
P63 C18 C19  DOUB Y N 30 
P63 C18 C23  SING Y N 31 
P63 C19 C20  SING Y N 32 
P63 C19 H19  SING N N 33 
P63 C20 N27  SING N N 34 
P63 C20 C21  DOUB Y N 35 
P63 C21 C22  SING Y N 36 
P63 C21 H21  SING N N 37 
P63 C22 C23  DOUB Y N 38 
P63 C22 H22  SING N N 39 
P63 C23 H23  SING N N 40 
P63 C25 N26  TRIP N N 41 
P63 N27 C28  SING N N 42 
P63 N27 HN27 SING N N 43 
P63 C28 O29  DOUB N N 44 
P63 C28 C30  SING N N 45 
P63 C30 H301 SING N N 46 
P63 C30 H302 SING N N 47 
P63 C30 H303 SING N N 48 
# 
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 
P63 SMILES           ACDLabs              10.04 O=C(Nc1cc(ccc1)Nc3nc2c(C#N)cnn2c(n3)Nc4ccccc4)C                                                                                                                
P63 InChI            InChI                1.02b InChI=1/C20H16N8O/c1-13(29)23-16-8-5-9-17(10-16)24-19-26-18-14(11-21)12-22-28(18)20(27-19)25-15-6-3-2-4-7-15/h2-10,12H,1H3,(H,23,29)(H2,24,25,26,27)/f/h23-25H 
P63 InChIKey         InChI                1.02b QVKXQLGRDOMAGC-ORKIEBPJCC                                                                                                                                      
P63 SMILES_CANONICAL CACTVS               3.341 CC(=O)Nc1cccc(Nc2nc(Nc3ccccc3)n4ncc(C#N)c4n2)c1                                                                                                                
P63 SMILES           CACTVS               3.341 CC(=O)Nc1cccc(Nc2nc(Nc3ccccc3)n4ncc(C#N)c4n2)c1                                                                                                                
P63 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 CC(=O)Nc1cccc(c1)Nc2nc3c(cnn3c(n2)Nc4ccccc4)C#N                                                                                                                
P63 SMILES           "OpenEye OEToolkits" 1.5.0 CC(=O)Nc1cccc(c1)Nc2nc3c(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 
P63 "SYSTEMATIC NAME" ACDLabs              10.04 N-(3-{[8-cyano-4-(phenylamino)pyrazolo[1,5-a][1,3,5]triazin-2-yl]amino}phenyl)acetamide  
P63 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 N-[3-[(8-cyano-4-phenylazanyl-pyrazolo[1,5-e][1,3,5]triazin-2-yl)amino]phenyl]ethanamide 
# 
