data_A91
# 
_chem_comp.id                                    A91 
_chem_comp.name                                  3-({2-[(2-AMINO-6-METHYLPYRIMIDIN-4-YL)ETHYNYL]BENZYL}AMINO)-1,3-OXAZOL-2(3H)-ONE 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C17 H15 N5 O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2007-07-05 
_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                        321.333 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A91 
_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        ? 
_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 
A91 C1   C1   C 0 1 N N N 4.727  29.388 23.238 -1.145 -3.915 0.224  C1   A91 1  
A91 C2   C2   C 0 1 N N N 4.609  30.513 24.269 -0.828 -2.659 0.508  C2   A91 2  
A91 N3   N3   N 0 1 N N N 5.868  31.216 24.076 -1.991 -1.903 0.423  N3   A91 3  
A91 C4   C4   C 0 1 N N N 6.681  30.615 23.165 -2.991 -2.743 0.084  C4   A91 4  
A91 O5   O5   O 0 1 N N N 6.012  29.624 22.566 -2.472 -3.974 -0.038 O5   A91 5  
A91 O6   O6   O 0 1 N N N 7.822  30.905 22.903 -4.157 -2.437 -0.082 O6   A91 6  
A91 N7   N7   N 0 1 N N N 6.314  32.378 24.650 -2.102 -0.559 0.643  N7   A91 7  
A91 C8   C8   C 0 1 N N N 5.430  33.205 25.114 -2.249 0.171  -0.623 C8   A91 8  
A91 C9   C9   C 0 1 Y N N 5.787  34.495 25.713 -2.368 1.647  -0.341 C9   A91 9  
A91 C10  C10  C 0 1 Y N N 4.814  35.585 25.845 -1.223 2.404  -0.079 C10  A91 10 
A91 C11  C11  C 0 1 Y N N 5.194  36.843 26.427 -1.343 3.772  0.181  C11  A91 11 
A91 C12  C12  C 0 1 Y N N 6.539  37.031 26.882 -2.588 4.364  0.178  C12  A91 12 
A91 C13  C13  C 0 1 Y N N 7.509  35.969 26.762 -3.717 3.608  -0.082 C13  A91 13 
A91 C14  C14  C 0 1 Y N N 7.135  34.708 26.180 -3.606 2.254  -0.347 C14  A91 14 
A91 C15  C15  C 0 1 N N N 3.450  35.445 25.402 0.067  1.781  -0.077 C15  A91 15 
A91 C16  C16  C 0 1 N N N 2.350  35.316 25.004 1.124  1.271  -0.075 C16  A91 16 
A91 C17  C17  C 0 1 Y N N 1.043  35.230 24.477 2.414  0.649  -0.073 C17  A91 17 
A91 C18  C18  C 0 1 Y N N 0.877  35.792 23.201 3.567  1.400  0.189  C18  A91 18 
A91 C19  C19  C 0 1 Y N N -0.426 35.714 22.676 4.789  0.754  0.181  C19  A91 19 
A91 N20  N20  N 0 1 Y N N -1.484 35.136 23.340 4.834  -0.544 -0.072 N20  A91 20 
A91 C21  C21  C 0 1 Y N N -1.208 34.620 24.579 3.728  -1.233 -0.317 C21  A91 21 
A91 N22  N22  N 0 1 Y N N 0.012  34.639 25.179 2.536  -0.658 -0.314 N22  A91 22 
A91 C23  C23  C 0 1 N N N -0.698 36.287 21.323 6.057  1.521  0.456  C23  A91 23 
A91 N24  N24  N 0 1 N N N -2.193 34.064 25.244 3.822  -2.589 -0.576 N24  A91 24 
A91 H1   H1   H 0 1 N N N 4.020  28.594 23.046 -0.459 -4.748 0.201  H1   A91 25 
A91 H2   H2   H 0 1 N N N 3.805  30.728 24.957 0.155  -2.290 0.761  H2   A91 26 
A91 HN7  HN7  H 0 1 N N N 6.894  32.114 25.421 -2.867 -0.357 1.268  HN7  A91 27 
A91 H81  1H8  H 0 1 N N N 4.787  33.452 24.257 -1.376 -0.010 -1.251 H81  A91 28 
A91 H82  2H8  H 0 1 N N N 5.027  32.653 25.976 -3.145 -0.174 -1.139 H82  A91 29 
A91 H11  H11  H 0 1 N N N 4.471  37.640 26.520 -0.463 4.364  0.385  H11  A91 30 
A91 H12  H12  H 0 1 N N N 6.830  37.975 27.318 -2.682 5.421  0.379  H12  A91 31 
A91 H13  H13  H 0 1 N N N 8.520  36.122 27.111 -4.690 4.077  -0.083 H13  A91 32 
A91 H14  H14  H 0 1 N N N 7.866  33.918 26.092 -4.491 1.671  -0.554 H14  A91 33 
A91 H18  H18  H 0 1 N N N 1.692  36.251 22.661 3.502  2.459  0.393  H18  A91 34 
A91 H231 1H23 H 0 0 N N N -0.765 37.383 21.395 6.265  1.507  1.526  H231 A91 35 
A91 H232 2H23 H 0 0 N N N 0.118  36.014 20.638 6.885  1.058  -0.080 H232 A91 36 
A91 H233 3H23 H 0 0 N N N -1.648 35.886 20.940 5.938  2.552  0.123  H233 A91 37 
A91 H241 1H24 H 0 0 N N N -1.916 33.923 26.194 4.689  -3.024 -0.578 H241 A91 38 
A91 H242 2H24 H 0 0 N N N -2.994 34.662 25.216 3.020  -3.105 -0.757 H242 A91 39 
# 
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 
A91 C1  O5   SING N N 1  
A91 C1  C2   DOUB N N 2  
A91 C1  H1   SING N N 3  
A91 C2  N3   SING N N 4  
A91 C2  H2   SING N N 5  
A91 N3  C4   SING N N 6  
A91 N3  N7   SING N N 7  
A91 C4  O5   SING N N 8  
A91 C4  O6   DOUB N N 9  
A91 N7  C8   SING N N 10 
A91 N7  HN7  SING N N 11 
A91 C8  C9   SING N N 12 
A91 C8  H81  SING N N 13 
A91 C8  H82  SING N N 14 
A91 C9  C10  DOUB Y N 15 
A91 C9  C14  SING Y N 16 
A91 C10 C15  SING N N 17 
A91 C10 C11  SING Y N 18 
A91 C11 C12  DOUB Y N 19 
A91 C11 H11  SING N N 20 
A91 C12 C13  SING Y N 21 
A91 C12 H12  SING N N 22 
A91 C13 C14  DOUB Y N 23 
A91 C13 H13  SING N N 24 
A91 C14 H14  SING N N 25 
A91 C15 C16  TRIP N N 26 
A91 C16 C17  SING N N 27 
A91 C17 C18  SING Y N 28 
A91 C17 N22  DOUB Y N 29 
A91 C18 C19  DOUB Y N 30 
A91 C18 H18  SING N N 31 
A91 C19 C23  SING N N 32 
A91 C19 N20  SING Y N 33 
A91 N20 C21  DOUB Y N 34 
A91 C21 N22  SING Y N 35 
A91 C21 N24  SING N N 36 
A91 C23 H231 SING N N 37 
A91 C23 H232 SING N N 38 
A91 C23 H233 SING N N 39 
A91 N24 H241 SING N N 40 
A91 N24 H242 SING N N 41 
# 
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 
A91 SMILES           ACDLabs              10.04 O=C3OC=CN3NCc2ccccc2C#Cc1nc(nc(c1)C)N                                                                                                    
A91 InChI            InChI                1.02b InChI=1/C17H15N5O2/c1-12-10-15(21-16(18)20-12)7-6-13-4-2-3-5-14(13)11-19-22-8-9-24-17(22)23/h2-5,8-10,19H,11H2,1H3,(H2,18,20,21)/f/h18H2 
A91 InChIKey         InChI                1.02b ZUJWSOPIDUWELP-DZQCGVKKCI                                                                                                                
A91 SMILES_CANONICAL CACTVS               3.341 Cc1cc(nc(N)n1)C#Cc2ccccc2CNN3C=COC3=O                                                                                                    
A91 SMILES           CACTVS               3.341 Cc1cc(nc(N)n1)C#Cc2ccccc2CNN3C=COC3=O                                                                                                    
A91 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 Cc1cc(nc(n1)N)C#Cc2ccccc2CNN3C=COC3=O                                                                                                    
A91 SMILES           "OpenEye OEToolkits" 1.5.0 Cc1cc(nc(n1)N)C#Cc2ccccc2CNN3C=COC3=O                                                                                                    
# 
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 
A91 "SYSTEMATIC NAME" ACDLabs              10.04 3-({2-[(2-amino-6-methylpyrimidin-4-yl)ethynyl]benzyl}amino)-1,3-oxazol-2(3H)-one      
A91 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 3-[[2-[2-(2-amino-6-methyl-pyrimidin-4-yl)ethynyl]phenyl]methylamino]-1,3-oxazol-2-one 
# 
