data_F29
# 
_chem_comp.id                                    F29 
_chem_comp.name                                  1-ALLYL-5-(2-PHENYLPYRAZOLO[1,5-A]PYRIDIN-3-YL)-1H-PYRAZOLO[3,4-C]PYRIDAZIN-3-AMINE 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C21 H17 N7" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         FR296110 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2005-03-11 
_chem_comp.pdbx_modified_date                    2008-10-14 
_chem_comp.pdbx_ambiguous_flag                   N 
_chem_comp.pdbx_release_status                   REL 
_chem_comp.pdbx_replaced_by                      ? 
_chem_comp.pdbx_replaces                         ? 
_chem_comp.formula_weight                        367.407 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     F29 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   N 
_chem_comp.pdbx_ideal_coordinates_details        ? 
_chem_comp.pdbx_ideal_coordinates_missing_flag   N 
_chem_comp.pdbx_model_coordinates_db_code        1WZY 
_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 
F29 C1   C1   C 0 1 Y N N 2.045  9.476  41.254 -4.926 -2.781 0.370  C1   F29 1  
F29 C2   C2   C 0 1 Y N N 2.266  9.037  42.621 -5.000 -1.451 0.152  C2   F29 2  
F29 N3   N3   N 0 1 Y N N 3.581  8.817  43.088 -3.868 -0.692 0.081  N3   F29 3  
F29 C4   C4   C 0 1 Y N N 4.763  9.015  42.342 -2.638 -1.278 0.232  C4   F29 4  
F29 C5   C5   C 0 1 Y N N 4.568  9.405  40.941 -2.540 -2.660 0.460  C5   F29 5  
F29 C6   C6   C 0 1 Y N N 3.226  9.645  40.413 -3.678 -3.406 0.528  C6   F29 6  
F29 N7   N7   N 0 1 Y N N 3.923  8.307  44.418 -3.670 0.678  -0.130 N7   F29 7  
F29 C8   C8   C 0 1 Y N N 5.335  8.257  44.464 -2.376 0.939  -0.107 C8   F29 8  
F29 C9   C9   C 0 1 Y N N 5.908  8.720  43.203 -1.680 -0.264 0.113  C9   F29 9  
F29 C10  C10  C 0 1 Y N N 7.317  8.915  42.850 -0.212 -0.426 0.206  C10  F29 10 
F29 C11  C11  C 0 1 Y N N 5.907  7.774  45.716 -1.759 2.275  -0.291 C11  F29 11 
F29 C12  C12  C 0 1 Y N N 5.173  6.799  46.525 -0.616 2.416  -1.076 C12  F29 12 
F29 C13  C13  C 0 1 Y N N 5.682  6.258  47.776 -0.046 3.662  -1.244 C13  F29 13 
F29 C14  C14  C 0 1 Y N N 6.988  6.652  48.268 -0.607 4.769  -0.635 C14  F29 14 
F29 C15  C15  C 0 1 Y N N 7.745  7.622  47.500 -1.742 4.636  0.145  C15  F29 15 
F29 C16  C16  C 0 1 Y N N 7.201  8.175  46.273 -2.323 3.396  0.316  C16  F29 16 
F29 C22  C22  C 0 1 Y N N 8.329  7.869  43.001 0.424  -1.448 -0.499 C22  F29 17 
F29 C23  C23  C 0 1 Y N N 9.743  8.031  42.679 1.811  -1.547 -0.375 C23  F29 18 
F29 C24  C24  C 0 1 Y N N 10.330 9.246  42.147 2.480  -0.622 0.458  C24  F29 19 
F29 N25  N25  N 0 1 Y N N 9.408  10.315 42.001 1.779  0.312  1.086  N25  F29 20 
F29 N26  N26  N 0 1 Y N N 7.858  10.135 42.352 0.503  0.403  0.964  N26  F29 21 
F29 C27  C27  C 0 1 Y N N 10.743 6.995  42.632 2.836  -2.439 -0.912 C27  F29 22 
F29 N28  N28  N 0 1 Y N N 11.893 7.555  42.039 3.988  -2.048 -0.432 N28  F29 23 
F29 N29  N29  N 0 1 Y N N 11.646 8.979  41.693 3.809  -0.943 0.407  N29  F29 24 
F29 N30  N30  N 0 1 N N N 10.593 5.630  42.960 2.626  -3.510 -1.784 N30  F29 25 
F29 C3   C3   C 0 1 N N N 12.511 9.613  40.763 4.879  -0.239 1.120  C3   F29 26 
F29 C7   C7   C 0 1 N N N 12.224 9.383  39.359 5.412  0.872  0.253  C7   F29 27 
F29 C17  C17  C 0 1 N N N 11.281 8.413  38.826 5.441  2.101  0.707  C17  F29 28 
F29 H1   H1   H 0 1 N N N 1.029  9.672  40.873 -5.831 -3.368 0.423  H1   F29 29 
F29 H2   H2   H 0 1 N N N 1.424  8.869  43.314 -5.966 -0.983 0.032  H2   F29 30 
F29 H5   H5   H 0 1 N N N 5.441  9.519  40.277 -1.574 -3.127 0.579  H5   F29 31 
F29 H6   H6   H 0 1 N N N 3.103  9.959  39.363 -3.622 -4.471 0.702  H6   F29 32 
F29 H12  H12  H 0 1 N N N 4.186  6.454  46.174 -0.176 1.551  -1.551 H12  F29 33 
F29 H13  H13  H 0 1 N N N 5.073  5.544  48.356 0.840  3.772  -1.852 H13  F29 34 
F29 H14  H14  H 0 1 N N N 7.394  6.226  49.201 -0.158 5.742  -0.769 H14  F29 35 
F29 H15  H15  H 0 1 N N N 8.741  7.941  47.851 -2.175 5.504  0.619  H15  F29 36 
F29 H16  H16  H 0 1 N N N 7.798  8.934  45.740 -3.209 3.293  0.925  H16  F29 37 
F29 H22  H22  H 0 1 N N N 8.002  6.888  43.385 -0.134 -2.133 -1.120 H22  F29 38 
F29 H301 1H30 H 0 0 N N N 9.817  5.292  42.391 3.377  -4.042 -2.089 H301 F29 39 
F29 H302 2H30 H 0 0 N N N 11.301 4.897  42.927 1.727  -3.723 -2.082 H302 F29 40 
F29 H31  1H3  H 0 1 N N N 13.568 9.335  40.982 4.484  0.179  2.045  H31  F29 41 
F29 H32  2H3  H 0 1 N N N 12.544 10.709 40.966 5.683  -0.938 1.350  H32  F29 42 
F29 H7   H7   H 0 1 N N N 12.773 10.002 38.630 5.771  0.656  -0.742 H7   F29 43 
F29 H171 1H17 H 0 0 N N N 11.063 8.238  37.759 5.082  2.317  1.703  H171 F29 44 
F29 H172 2H17 H 0 0 N N N 10.732 7.794  39.555 5.823  2.897  0.086  H172 F29 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 
F29 C1  C2   DOUB Y N 1  
F29 C1  C6   SING Y N 2  
F29 C1  H1   SING N N 3  
F29 C2  N3   SING Y N 4  
F29 C2  H2   SING N N 5  
F29 N3  C4   SING Y N 6  
F29 N3  N7   SING Y N 7  
F29 C4  C5   SING Y N 8  
F29 C4  C9   DOUB Y N 9  
F29 C5  C6   DOUB Y N 10 
F29 C5  H5   SING N N 11 
F29 C6  H6   SING N N 12 
F29 N7  C8   DOUB Y N 13 
F29 C8  C9   SING Y N 14 
F29 C8  C11  SING N N 15 
F29 C9  C10  SING N N 16 
F29 C10 C22  SING Y N 17 
F29 C10 N26  DOUB Y N 18 
F29 C11 C12  DOUB Y N 19 
F29 C11 C16  SING Y N 20 
F29 C12 C13  SING Y N 21 
F29 C12 H12  SING N N 22 
F29 C13 C14  DOUB Y N 23 
F29 C13 H13  SING N N 24 
F29 C14 C15  SING Y N 25 
F29 C14 H14  SING N N 26 
F29 C15 C16  DOUB Y N 27 
F29 C15 H15  SING N N 28 
F29 C16 H16  SING N N 29 
F29 C22 C23  DOUB Y N 30 
F29 C22 H22  SING N N 31 
F29 C23 C24  SING Y N 32 
F29 C23 C27  SING Y N 33 
F29 C24 N25  DOUB Y N 34 
F29 C24 N29  SING Y N 35 
F29 N25 N26  SING Y N 36 
F29 C27 N28  DOUB Y N 37 
F29 C27 N30  SING N N 38 
F29 N28 N29  SING Y N 39 
F29 N29 C3   SING N N 40 
F29 N30 H301 SING N N 41 
F29 N30 H302 SING N N 42 
F29 C3  C7   SING N N 43 
F29 C3  H31  SING N N 44 
F29 C3  H32  SING N N 45 
F29 C7  C17  DOUB N N 46 
F29 C7  H7   SING N N 47 
F29 C17 H171 SING N N 48 
F29 C17 H172 SING 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 
F29 SMILES           ACDLabs              10.04 n1nc5c(cc1c3c4ccccn4nc3c2ccccc2)c(nn5C\C=C)N                                                                                                       
F29 InChI            InChI                1.02b InChI=1/C21H17N7/c1-2-11-28-21-15(20(22)26-28)13-16(23-24-21)18-17-10-6-7-12-27(17)25-19(18)14-8-4-3-5-9-14/h2-10,12-13H,1,11H2,(H2,22,26)/f/h22H2 
F29 InChIKey         InChI                1.02b WHPQRPGHYADIAQ-MRSUPTMICA                                                                                                                          
F29 SMILES_CANONICAL CACTVS               3.341 Nc1nn(CC=C)c2nnc(cc12)c3c4ccccn4nc3c5ccccc5                                                                                                        
F29 SMILES           CACTVS               3.341 Nc1nn(CC=C)c2nnc(cc12)c3c4ccccn4nc3c5ccccc5                                                                                                        
F29 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 C=CCn1c2c(cc(nn2)c3c4ccccn4nc3c5ccccc5)c(n1)N                                                                                                      
F29 SMILES           "OpenEye OEToolkits" 1.5.0 C=CCn1c2c(cc(nn2)c3c4ccccn4nc3c5ccccc5)c(n1)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 
F29 "SYSTEMATIC NAME" ACDLabs              10.04 5-(2-phenylpyrazolo[1,5-a]pyridin-3-yl)-1-prop-2-en-1-yl-1H-pyrazolo[3,4-c]pyridazin-3-amine 
F29 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 5-(2-phenylpyrazolo[1,5-a]pyridin-3-yl)-1-prop-2-enyl-pyrazolo[5,4-c]pyridazin-3-amine       
# 
