data_IHH
# 
_chem_comp.id                                    IHH 
_chem_comp.name                                  [4-({4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]quinazolin-2-yl}amino)phenyl]acetonitrile 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C22 H19 N7" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2008-12-02 
_chem_comp.pdbx_modified_date                    2008-12-05 
_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                        381.433 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     IHH 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   N 
_chem_comp.pdbx_ideal_coordinates_details        Corina 
_chem_comp.pdbx_ideal_coordinates_missing_flag   N 
_chem_comp.pdbx_model_coordinates_db_code        3F6X 
_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 
IHH C1   C1   C 0 1 Y N N -38.083 28.655 40.572 0.277  -5.031 -0.054 C1   IHH 1  
IHH C2   C2   C 0 1 Y N N -39.221 27.921 40.881 -1.094 -4.795 -0.034 C2   IHH 2  
IHH C3   C3   C 0 1 Y N N -39.656 27.842 42.200 -1.588 -3.524 -0.013 C3   IHH 3  
IHH C4   C4   C 0 1 Y N N -37.375 29.307 41.577 1.166  -3.996 -0.054 C4   IHH 4  
IHH C5   C5   C 0 1 Y N N -37.808 29.230 42.894 0.692  -2.680 -0.033 C5   IHH 5  
IHH C6   C6   C 0 1 Y N N -38.948 28.498 43.200 -0.703 -2.438 -0.013 C6   IHH 6  
IHH C8   C8   C 0 1 Y N N -38.715 29.107 45.437 -0.279 -0.168 0.007  C8   IHH 7  
IHH C10  C10  C 0 1 Y N N -37.139 29.902 43.908 1.568  -1.565 -0.032 C10  IHH 8  
IHH C12  C12  C 0 1 Y N N -38.693 29.436 47.791 -2.141 1.352  0.166  C12  IHH 9  
IHH C13  C13  C 0 1 Y N N -39.389 29.214 48.974 -2.735 2.437  -0.466 C13  IHH 10 
IHH C14  C14  C 0 1 Y N N -38.856 29.630 50.188 -4.092 2.658  -0.326 C14  IHH 11 
IHH C15  C15  C 0 1 Y N N -37.622 30.268 50.226 -4.858 1.800  0.442  C15  IHH 12 
IHH C28  C28  C 0 1 N N N -34.174 32.209 48.493 5.652  3.678  -0.808 C28  IHH 13 
IHH C29  C29  C 0 1 N N N -35.321 33.181 48.206 5.691  3.661  0.722  C29  IHH 14 
IHH C27  C27  C 0 1 N N N -34.134 33.092 47.245 4.533  2.992  -0.022 C27  IHH 15 
IHH C24  C24  C 0 1 Y N N -34.394 32.381 45.913 4.494  1.486  -0.038 C24  IHH 16 
IHH C23  C23  C 0 1 Y N N -35.410 31.568 45.640 3.381  0.718  -0.031 C23  IHH 17 
IHH N25  N25  N 0 1 Y N N -33.648 32.554 44.825 5.564  0.664  -0.067 N25  IHH 18 
IHH N26  N26  N 0 1 Y N N -34.150 31.913 43.903 5.096  -0.657 -0.073 N26  IHH 19 
IHH C22  C22  C 0 1 Y N N -35.241 31.292 44.350 3.784  -0.627 -0.052 C22  IHH 20 
IHH N21  N21  N 0 1 N N N -36.023 30.553 43.570 2.936  -1.741 -0.053 N21  IHH 21 
IHH N9   N9   N 0 1 Y N N -37.609 29.822 45.161 1.039  -0.351 -0.012 N9   IHH 22 
IHH N7   N7   N 0 1 Y N N -39.371 28.456 44.467 -1.138 -1.169 0.007  N7   IHH 23 
IHH N11  N11  N 0 1 N N N -39.209 28.954 46.662 -0.768 1.126  0.028  N11  IHH 24 
IHH C17  C17  C 0 1 Y N N -37.465 30.084 47.828 -2.913 0.495  0.941  C17  IHH 25 
IHH C16  C16  C 0 1 Y N N -36.931 30.504 49.043 -4.270 0.719  1.072  C16  IHH 26 
IHH C18  C18  C 0 1 N N N -37.052 30.665 51.591 -6.337 2.044  0.592  C18  IHH 27 
IHH C19  C19  C 0 1 N N N -35.609 30.937 51.558 -7.062 1.340  -0.478 C19  IHH 28 
IHH N20  N20  N 0 1 N N N -34.493 31.158 51.537 -7.622 0.796  -1.303 N20  IHH 29 
IHH H1   H1   H 0 1 N N N -37.746 28.720 39.548 0.643  -6.047 -0.065 H1   IHH 30 
IHH H2   H2   H 0 1 N N N -39.767 27.413 40.099 -1.777 -5.632 -0.034 H2   IHH 31 
IHH H3   H3   H 0 1 N N N -40.540 27.273 42.446 -2.655 -3.356 0.002  H3   IHH 32 
IHH H4   H4   H 0 1 N N N -36.488 29.873 41.333 2.228  -4.191 -0.070 H4   IHH 33 
IHH H13  H13  H 0 1 N N N -40.347 28.716 48.949 -2.137 3.108  -1.065 H13  IHH 34 
IHH H14  H14  H 0 1 N N N -39.402 29.457 51.104 -4.554 3.501  -0.817 H14  IHH 35 
IHH H28  H28  H 0 1 N N N -33.486 32.140 49.348 5.418  4.625  -1.294 H28  IHH 36 
IHH H28A H28A H 0 0 N N N -34.083 31.133 48.704 6.360  3.040  -1.336 H28A IHH 37 
IHH H29  H29  H 0 1 N N N -36.394 33.001 48.044 6.424  3.011  1.199  H29  IHH 38 
IHH H29A H29A H 0 0 N N N -35.836 33.983 48.756 5.482  4.596  1.241  H29A IHH 39 
IHH H27  H27  H 0 1 N N N -33.420 33.814 46.823 3.562  3.488  0.009  H27  IHH 40 
IHH H23  H23  H 0 1 N N N -36.185 31.217 46.305 2.362  1.076  -0.013 H23  IHH 41 
IHH HN11 HN11 H 0 0 N N N -40.053 28.424 46.744 -0.159 1.877  -0.054 HN11 IHH 42 
IHH H17  H17  H 0 1 N N N -36.923 30.263 46.911 -2.454 -0.349 1.433  H17  IHH 43 
IHH H16  H16  H 0 1 N N N -35.979 31.014 49.067 -4.871 0.051  1.671  H16  IHH 44 
IHH H18  H18  H 0 1 N N N -37.567 31.577 51.927 -6.670 1.674  1.562  H18  IHH 45 
IHH H18A H18A H 0 0 N N N -37.212 29.817 52.274 -6.538 3.114  0.523  H18A IHH 46 
IHH H181 H181 H 0 0 N N N -32.819 33.111 44.767 6.494  0.939  -0.082 H181 IHH 47 
IHH H19  H19  H 0 1 N N N -35.742 30.475 42.614 3.310  -2.635 -0.068 H19  IHH 48 
# 
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 
IHH C1  C2   DOUB Y N 1  
IHH C1  C4   SING Y N 2  
IHH C1  H1   SING N N 3  
IHH C2  C3   SING Y N 4  
IHH C2  H2   SING N N 5  
IHH C3  C6   DOUB Y N 6  
IHH C3  H3   SING N N 7  
IHH C4  C5   DOUB Y N 8  
IHH C4  H4   SING N N 9  
IHH C5  C6   SING Y N 10 
IHH C5  C10  SING Y N 11 
IHH C6  N7   SING Y N 12 
IHH C8  N9   SING Y N 13 
IHH C8  N7   DOUB Y N 14 
IHH C8  N11  SING N N 15 
IHH C10 N21  SING N N 16 
IHH C10 N9   DOUB Y N 17 
IHH C12 C13  DOUB Y N 18 
IHH C12 N11  SING N N 19 
IHH C12 C17  SING Y N 20 
IHH C13 C14  SING Y N 21 
IHH C13 H13  SING N N 22 
IHH C14 C15  DOUB Y N 23 
IHH C14 H14  SING N N 24 
IHH C15 C16  SING Y N 25 
IHH C15 C18  SING N N 26 
IHH C28 C29  SING N N 27 
IHH C28 C27  SING N N 28 
IHH C28 H28  SING N N 29 
IHH C28 H28A SING N N 30 
IHH C29 C27  SING N N 31 
IHH C29 H29  SING N N 32 
IHH C29 H29A SING N N 33 
IHH C27 C24  SING N N 34 
IHH C27 H27  SING N N 35 
IHH C24 C23  DOUB Y N 36 
IHH C24 N25  SING Y N 37 
IHH C23 C22  SING Y N 38 
IHH C23 H23  SING N N 39 
IHH N25 N26  SING Y N 40 
IHH N26 C22  DOUB N N 41 
IHH C22 N21  SING Y N 42 
IHH N11 HN11 SING N N 43 
IHH C17 C16  DOUB N N 44 
IHH C17 H17  SING N N 45 
IHH C16 H16  SING Y N 46 
IHH C18 C19  SING N N 47 
IHH C18 H18  SING N N 48 
IHH C18 H18A SING N N 49 
IHH C19 N20  TRIP N N 50 
IHH N25 H181 SING N N 51 
IHH N21 H19  SING N N 52 
# 
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 
IHH SMILES           ACDLabs              10.04 N#CCc1ccc(cc1)Nc3nc2c(cccc2)c(n3)Nc4nnc(c4)C5CC5                                                                                                                             
IHH InChI            InChI                1.02b InChI=1/C22H19N7/c23-12-11-14-5-9-16(10-6-14)24-22-25-18-4-2-1-3-17(18)21(27-22)26-20-13-19(28-29-20)15-7-8-15/h1-6,9-10,13,15H,7-8,11H2,(H3,24,25,26,27,28,29)/f/h24,26,28H 
IHH InChIKey         InChI                1.02b NVMCVWOODOWOLT-RIICRPDECZ                                                                                                                                                    
IHH SMILES_CANONICAL CACTVS               3.341 N#CCc1ccc(Nc2nc(Nc3cc([nH]n3)C4CC4)c5ccccc5n2)cc1                                                                                                                            
IHH SMILES           CACTVS               3.341 N#CCc1ccc(Nc2nc(Nc3cc([nH]n3)C4CC4)c5ccccc5n2)cc1                                                                                                                            
IHH SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 c1ccc2c(c1)c(nc(n2)Nc3ccc(cc3)CC#N)Nc4cc([nH]n4)C5CC5                                                                                                                        
IHH SMILES           "OpenEye OEToolkits" 1.5.0 c1ccc2c(c1)c(nc(n2)Nc3ccc(cc3)CC#N)Nc4cc([nH]n4)C5CC5                                                                                                                        
# 
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 
IHH "SYSTEMATIC NAME" ACDLabs              10.04 [4-({4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]quinazolin-2-yl}amino)phenyl]acetonitrile    
IHH "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 2-[4-[[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]quinazolin-2-yl]amino]phenyl]ethanenitrile 
# 
