data_PFE
# 
_chem_comp.id                                    PFE 
_chem_comp.name                                  {4-[3-(6,7-DIETHOXY-QUINAZOLIN-4-YLAMINO)-PHENYL]-THIAZOL-2-YL}-METHANOL 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C22 H22 N4 O3 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2002-04-19 
_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                        422.500 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     PFE 
_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        1KZ8 
_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 
PFE O51  O51  O 0 1 N N N 39.620 78.755 19.834 3.370  -0.855 -5.954 O51  PFE 1  
PFE C47  C47  C 0 1 N N N 39.811 77.970 20.997 3.036  0.364  -5.288 C47  PFE 2  
PFE C48  C48  C 0 1 Y N N 41.295 78.045 21.270 1.538  0.511  -5.229 C48  PFE 3  
PFE S45  S45  S 0 1 Y N N 42.021 76.608 21.809 0.473  1.269  -6.373 S45  PFE 4  
PFE C43  C43  C 0 1 Y N N 43.529 77.408 22.008 -1.057 0.972  -5.501 C43  PFE 5  
PFE N44  N44  N 0 1 Y N N 42.117 79.080 21.161 0.709  0.104  -4.299 N44  PFE 6  
PFE C40  C40  C 0 1 Y N N 43.393 78.720 21.592 -0.594 0.308  -4.397 C40  PFE 7  
PFE C36  C36  C 0 1 Y N N 44.513 79.647 21.619 -1.524 -0.162 -3.341 C36  PFE 8  
PFE C35  C35  C 0 1 Y N N 44.422 80.919 21.014 -1.171 -0.050 -1.999 C35  PFE 9  
PFE C33  C33  C 0 1 Y N N 45.692 79.261 22.258 -2.756 -0.712 -3.690 C33  PFE 10 
PFE C37  C37  C 0 1 Y N N 46.808 80.110 22.335 -3.621 -1.150 -2.706 C37  PFE 11 
PFE C34  C34  C 0 1 Y N N 46.702 81.376 21.767 -3.269 -1.045 -1.375 C34  PFE 12 
PFE C32  C32  C 0 1 Y N N 45.530 81.792 21.113 -2.042 -0.497 -1.017 C32  PFE 13 
PFE N3   N3   N 0 1 N N N 45.381 83.070 20.552 -1.689 -0.393 0.330  N3   PFE 14 
PFE C4   C4   C 0 1 Y N N 46.297 83.954 19.951 -0.367 -0.516 0.710  C4   PFE 15 
PFE N2   N2   N 0 1 Y N N 47.508 83.466 19.615 0.566  -0.842 -0.173 N2   PFE 16 
PFE C7   C7   C 0 1 Y N N 48.346 84.338 19.022 1.837  -0.964 0.176  C7   PFE 17 
PFE C6   C6   C 0 1 Y N N 45.908 85.304 19.757 0.026  -0.298 2.051  C6   PFE 18 
PFE C9   C9   C 0 1 Y N N 44.662 85.866 20.109 -0.894 0.049  3.047  C9   PFE 19 
PFE C13  C13  C 0 1 Y N N 44.397 87.221 19.845 -0.463 0.243  4.329  C13  PFE 20 
PFE O15  O15  O 0 1 N N N 43.245 87.908 20.170 -1.359 0.580  5.295  O15  PFE 21 
PFE C20  C20  C 0 1 N N N 42.322 87.290 21.101 -2.639 0.651  4.665  C20  PFE 22 
PFE C21  C21  C 0 1 N N N 41.125 88.211 21.144 -3.698 1.028  5.703  C21  PFE 23 
PFE C8   C8   C 0 1 Y N N 46.889 86.103 19.135 1.398  -0.440 2.376  C8   PFE 24 
PFE N5   N5   N 0 1 Y N N 48.071 85.619 18.768 2.260  -0.773 1.403  N5   PFE 25 
PFE C18  C18  C 0 1 Y N N 46.614 87.436 18.892 1.818  -0.230 3.695  C18  PFE 26 
PFE C16  C16  C 0 1 Y N N 45.386 88.000 19.233 0.892  0.109  4.656  C16  PFE 27 
PFE O17  O17  O 0 1 N N N 45.038 89.309 19.015 1.297  0.313  5.937  O17  PFE 28 
PFE C19  C19  C 0 1 N N N 46.061 90.150 18.491 2.710  0.102  5.962  C19  PFE 29 
PFE C26  C26  C 0 1 N N N 45.587 91.570 18.723 3.233  0.317  7.384  C26  PFE 30 
PFE H51  H51  H 0 1 N N N 38.687 78.708 19.662 4.335  -0.909 -5.970 H51  PFE 31 
PFE H471 1H47 H 0 0 N N N 39.417 76.930 20.913 3.462  1.205  -5.836 H471 PFE 32 
PFE H472 2H47 H 0 0 N N N 39.175 78.275 21.860 3.440  0.348  -4.276 H472 PFE 33 
PFE H431 1H43 H 0 0 N N N 44.521 77.099 22.379 -2.068 1.241  -5.771 H431 PFE 34 
PFE H351 1H35 H 0 0 N N N 43.508 81.223 20.477 -0.217 0.375  -1.724 H351 PFE 35 
PFE H331 1H33 H 0 0 N N N 45.743 78.258 22.714 -3.035 -0.796 -4.730 H331 PFE 36 
PFE H371 1H37 H 0 0 N N N 47.742 79.791 22.828 -4.575 -1.577 -2.979 H371 PFE 37 
PFE H341 1H34 H 0 0 N N N 47.563 82.062 21.836 -3.948 -1.389 -0.609 H341 PFE 38 
PFE H31  1H3  H 0 1 N N N 44.947 83.621 21.292 -2.373 -0.233 1.000  H31  PFE 39 
PFE H71  1H7  H 0 1 N N N 49.341 83.972 18.719 2.558  -1.231 -0.582 H71  PFE 40 
PFE H91  1H9  H 0 1 N N N 43.891 85.243 20.593 -1.940 0.159  2.803  H91  PFE 41 
PFE H201 1H20 H 0 0 N N N 42.765 87.081 22.103 -2.616 1.406  3.879  H201 PFE 42 
PFE H202 2H20 H 0 0 N N N 42.068 86.234 20.849 -2.885 -0.317 4.230  H202 PFE 43 
PFE H211 1H21 H 0 0 N N N 40.682 88.420 20.143 -4.675 1.083  5.222  H211 PFE 44 
PFE H212 2H21 H 0 0 N N N 40.415 87.736 21.860 -3.722 0.273  6.488  H212 PFE 45 
PFE H213 3H21 H 0 0 N N N 41.379 89.267 21.396 -3.452 1.997  6.137  H213 PFE 46 
PFE H181 1H18 H 0 0 N N N 47.389 88.061 18.417 2.861  -0.335 3.957  H181 PFE 47 
PFE H191 1H19 H 0 0 N N N 46.316 89.933 17.427 3.195  0.807  5.287  H191 PFE 48 
PFE H192 2H19 H 0 0 N N N 47.071 89.942 18.916 2.931  -0.916 5.644  H192 PFE 49 
PFE H261 1H26 H 0 0 N N N 45.332 91.787 19.787 4.311  0.156  7.403  H261 PFE 50 
PFE H262 2H26 H 0 0 N N N 46.388 92.228 18.313 3.012  1.335  7.703  H262 PFE 51 
PFE H263 3H26 H 0 0 N N N 44.577 91.778 18.298 2.748  -0.388 8.060  H263 PFE 52 
# 
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 
PFE O51 C47  SING N N 1  
PFE O51 H51  SING N N 2  
PFE C47 C48  SING N N 3  
PFE C47 H471 SING N N 4  
PFE C47 H472 SING N N 5  
PFE C48 S45  SING Y N 6  
PFE C48 N44  DOUB Y N 7  
PFE S45 C43  SING Y N 8  
PFE C43 C40  DOUB Y N 9  
PFE C43 H431 SING N N 10 
PFE N44 C40  SING Y N 11 
PFE C40 C36  SING N N 12 
PFE C36 C35  DOUB Y N 13 
PFE C36 C33  SING Y N 14 
PFE C35 C32  SING Y N 15 
PFE C35 H351 SING N N 16 
PFE C33 C37  DOUB Y N 17 
PFE C33 H331 SING N N 18 
PFE C37 C34  SING Y N 19 
PFE C37 H371 SING N N 20 
PFE C34 C32  DOUB Y N 21 
PFE C34 H341 SING N N 22 
PFE C32 N3   SING N N 23 
PFE N3  C4   SING N N 24 
PFE N3  H31  SING N N 25 
PFE C4  N2   DOUB Y N 26 
PFE C4  C6   SING Y N 27 
PFE N2  C7   SING Y N 28 
PFE C7  N5   DOUB Y N 29 
PFE C7  H71  SING N N 30 
PFE C6  C9   DOUB Y N 31 
PFE C6  C8   SING Y N 32 
PFE C9  C13  SING Y N 33 
PFE C9  H91  SING N N 34 
PFE C13 O15  SING N N 35 
PFE C13 C16  DOUB Y N 36 
PFE O15 C20  SING N N 37 
PFE C20 C21  SING N N 38 
PFE C20 H201 SING N N 39 
PFE C20 H202 SING N N 40 
PFE C21 H211 SING N N 41 
PFE C21 H212 SING N N 42 
PFE C21 H213 SING N N 43 
PFE C8  N5   SING Y N 44 
PFE C8  C18  DOUB Y N 45 
PFE C18 C16  SING Y N 46 
PFE C18 H181 SING N N 47 
PFE C16 O17  SING N N 48 
PFE O17 C19  SING N N 49 
PFE C19 C26  SING N N 50 
PFE C19 H191 SING N N 51 
PFE C19 H192 SING N N 52 
PFE C26 H261 SING N N 53 
PFE C26 H262 SING N N 54 
PFE C26 H263 SING N N 55 
# 
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 
PFE SMILES           ACDLabs              10.04 OCc4nc(c3cc(Nc2ncnc1c2cc(OCC)c(OCC)c1)ccc3)cs4                                                                                                                       
PFE InChI            InChI                1.02b InChI=1/C22H22N4O3S/c1-3-28-19-9-16-17(10-20(19)29-4-2)23-13-24-22(16)25-15-7-5-6-14(8-15)18-12-30-21(11-27)26-18/h5-10,12-13,27H,3-4,11H2,1-2H3,(H,23,24,25)/f/h25H 
PFE InChIKey         InChI                1.02b ZJESXGUODSBHSK-LNNLXFCOCJ                                                                                                                                            
PFE SMILES_CANONICAL CACTVS               3.341 CCOc1cc2ncnc(Nc3cccc(c3)c4csc(CO)n4)c2cc1OCC                                                                                                                         
PFE SMILES           CACTVS               3.341 CCOc1cc2ncnc(Nc3cccc(c3)c4csc(CO)n4)c2cc1OCC                                                                                                                         
PFE SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 CCOc1cc2c(cc1OCC)ncnc2Nc3cccc(c3)c4csc(n4)CO                                                                                                                         
PFE SMILES           "OpenEye OEToolkits" 1.5.0 CCOc1cc2c(cc1OCC)ncnc2Nc3cccc(c3)c4csc(n4)CO                                                                                                                         
# 
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 
PFE "SYSTEMATIC NAME" ACDLabs              10.04 (4-{3-[(6,7-diethoxyquinazolin-4-yl)amino]phenyl}-1,3-thiazol-2-yl)methanol 
PFE "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 [4-[3-[(6,7-diethoxyquinazolin-4-yl)amino]phenyl]-1,3-thiazol-2-yl]methanol 
# 
