data_735
# 
_chem_comp.id                                    735 
_chem_comp.name                                  "2-METHYL-2-(4-{[({4-METHYL-2-[4-(TRIFLUOROMETHYL)PHENYL]-1,3-THIAZOL-5-YL}CARBONYL)AMINO]METHYL}PHENOXY)PROPANOIC ACID" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C23 H21 F3 N2 O4 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2007-03-21 
_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                        478.484 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     735 
_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 
735 C1  C1  C 0 1 N N N 11.334 38.527 30.624 11.334 38.527 30.624 C1  735 1  
735 C2  C2  C 0 1 Y N N 12.796 38.353 30.276 12.796 38.353 30.276 C2  735 2  
735 N3  N3  N 0 1 Y N N 13.758 38.912 31.215 13.758 38.912 31.215 N3  735 3  
735 C4  C4  C 0 1 Y N N 15.054 38.843 30.869 15.054 38.843 30.869 C4  735 4  
735 S5  S5  S 0 1 Y N N 15.170 38.121 29.267 15.170 38.121 29.267 S5  735 5  
735 C6  C6  C 0 1 Y N N 13.450 37.935 29.169 13.450 37.935 29.169 C6  735 6  
735 C7  C7  C 0 1 N N N 12.871 37.388 27.935 12.871 37.388 27.935 C7  735 7  
735 O8  O8  O 0 1 N N N 13.694 37.208 27.035 13.694 37.208 27.035 O8  735 8  
735 N9  N9  N 0 1 N N N 11.557 37.119 27.833 11.557 37.119 27.833 N9  735 9  
735 C10 C10 C 0 1 N N N 10.927 36.791 26.580 10.927 36.791 26.580 C10 735 10 
735 C11 C11 C 0 1 Y N N 10.685 37.979 25.682 10.685 37.979 25.682 C11 735 11 
735 C12 C12 C 0 1 Y N N 10.463 39.293 26.177 10.463 39.293 26.177 C12 735 12 
735 C13 C13 C 0 1 Y N N 10.246 40.353 25.276 10.246 40.353 25.276 C13 735 13 
735 C14 C14 C 0 1 Y N N 10.248 40.117 23.892 10.248 40.117 23.892 C14 735 14 
735 O15 O15 O 0 1 N N N 10.041 41.188 23.017 10.041 41.188 23.017 O15 735 15 
735 C16 C16 C 0 1 N N N 11.134 41.607 22.197 11.134 41.607 22.197 C16 735 16 
735 C17 C17 C 0 1 N N N 10.704 42.969 21.629 10.704 42.969 21.629 C17 735 17 
735 C18 C18 C 0 1 N N N 12.489 41.708 22.921 12.489 41.708 22.921 C18 735 18 
735 C19 C19 C 0 1 N N N 11.258 40.694 20.976 11.258 40.694 20.976 C19 735 19 
735 O20 O20 O 0 1 N N N 12.343 40.215 20.637 12.343 40.215 20.637 O20 735 20 
735 O21 O21 O 0 1 N N N 10.241 40.419 20.340 10.241 40.419 20.340 O21 735 21 
735 C22 C22 C 0 1 Y N N 10.460 38.812 23.396 10.460 38.812 23.396 C22 735 22 
735 C23 C23 C 0 1 Y N N 10.678 37.750 24.295 10.678 37.750 24.295 C23 735 23 
735 C24 C24 C 0 1 Y N N 16.160 39.256 31.717 16.160 39.256 31.717 C24 735 24 
735 C25 C25 C 0 1 Y N N 17.461 38.774 31.461 17.461 38.774 31.461 C25 735 25 
735 C26 C26 C 0 1 Y N N 18.528 39.146 32.282 18.528 39.146 32.282 C26 735 26 
735 C27 C27 C 0 1 Y N N 18.320 40.010 33.377 18.320 40.010 33.377 C27 735 27 
735 C28 C28 C 0 1 Y N N 17.026 40.499 33.626 17.026 40.499 33.626 C28 735 28 
735 C29 C29 C 0 1 Y N N 15.947 40.128 32.804 15.947 40.128 32.804 C29 735 29 
735 C30 C30 C 0 1 N N N 19.487 40.381 34.272 19.487 40.381 34.272 C30 735 30 
735 F31 F31 F 0 1 N N N 19.279 41.536 34.848 19.279 41.536 34.848 F31 735 31 
735 F32 F32 F 0 1 N N N 20.606 40.367 33.590 20.606 40.367 33.590 F32 735 32 
735 F33 F33 F 0 1 N N N 19.554 39.449 35.191 19.554 39.449 35.191 F33 735 33 
735 H34 H34 H 0 1 N N N 10.960 39.461 30.180 10.960 39.461 30.180 H34 735 34 
735 H35 H35 H 0 1 N N N 10.759 37.677 30.228 10.759 37.677 30.228 H35 735 35 
735 H36 H36 H 0 1 N N N 11.219 38.569 31.717 11.219 38.569 31.717 H36 735 36 
735 H37 H37 H 0 1 N N N 14.957 40.510 33.005 14.957 40.510 33.005 H37 735 37 
735 H38 H38 H 0 1 N N N 16.859 41.167 34.458 16.858 41.167 34.458 H38 735 38 
735 H39 H39 H 0 1 N N N 19.519 38.769 32.077 19.519 38.769 32.077 H39 735 39 
735 H40 H40 H 0 1 N N N 17.633 38.113 30.625 17.633 38.113 30.625 H40 735 40 
735 H41 H41 H 0 1 N N N 10.995 37.148 28.660 10.995 37.148 28.660 H41 735 41 
735 H42 H42 H 0 1 N N N 9.941  36.365 26.820 9.941  36.366 26.820 H42 735 42 
735 H43 H43 H 0 1 N N N 11.583 36.089 26.044 11.583 36.089 26.044 H43 735 43 
735 H44 H44 H 0 1 N N N 10.841 36.752 23.916 10.841 36.752 23.916 H44 735 44 
735 H45 H45 H 0 1 N N N 10.455 38.629 22.332 10.455 38.629 22.332 H45 735 45 
735 H46 H46 H 0 1 N N N 10.077 41.352 25.651 10.077 41.352 25.651 H46 735 46 
735 H47 H47 H 0 1 N N N 10.461 39.478 27.241 10.461 39.478 27.241 H47 735 47 
735 H48 H48 H 0 1 N N N 11.464 43.326 20.918 11.464 43.326 20.918 H48 735 48 
735 H49 H49 H 0 1 N N N 9.739  42.862 21.112 9.739  42.862 21.112 H49 735 49 
735 H50 H50 H 0 1 N N N 10.601 43.693 22.450 10.601 43.694 22.450 H50 735 50 
735 H51 H51 H 0 1 N N N 13.301 41.732 22.179 13.301 41.732 22.179 H51 735 51 
735 H52 H52 H 0 1 N N N 12.619 40.836 23.578 12.619 40.836 23.578 H52 735 52 
735 H53 H53 H 0 1 N N N 12.515 42.628 23.523 12.515 42.628 23.523 H53 735 53 
735 H54 H54 H 0 1 N N N 12.221 39.661 19.875 12.221 39.661 19.875 H54 735 54 
# 
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 
735 C1  H36 SING N N 1  
735 C1  C2  SING N N 2  
735 C1  H34 SING N N 3  
735 C1  H35 SING N N 4  
735 C2  C6  DOUB Y N 5  
735 C2  N3  SING Y N 6  
735 N3  C4  DOUB Y N 7  
735 C4  S5  SING Y N 8  
735 C4  C24 SING N N 9  
735 S5  C6  SING Y N 10 
735 C6  C7  SING N N 11 
735 C7  O8  DOUB N N 12 
735 C7  N9  SING N N 13 
735 N9  C10 SING N N 14 
735 N9  H41 SING N N 15 
735 C10 C11 SING N N 16 
735 C10 H43 SING N N 17 
735 C10 H42 SING N N 18 
735 C11 C23 DOUB Y N 19 
735 C11 C12 SING Y N 20 
735 C12 C13 DOUB Y N 21 
735 C12 H47 SING N N 22 
735 C13 C14 SING Y N 23 
735 C13 H46 SING N N 24 
735 C14 O15 SING N N 25 
735 C14 C22 DOUB Y N 26 
735 O15 C16 SING N N 27 
735 C16 C19 SING N N 28 
735 C16 C17 SING N N 29 
735 C16 C18 SING N N 30 
735 C17 H50 SING N N 31 
735 C17 H48 SING N N 32 
735 C17 H49 SING N N 33 
735 C18 H51 SING N N 34 
735 C18 H53 SING N N 35 
735 C18 H52 SING N N 36 
735 C19 O21 DOUB N N 37 
735 C19 O20 SING N N 38 
735 C22 H45 SING N N 39 
735 C22 C23 SING N N 40 
735 C23 H44 SING Y N 41 
735 C24 C25 DOUB N N 42 
735 C24 C29 SING Y N 43 
735 C25 H40 SING Y N 44 
735 C25 C26 SING N N 45 
735 C26 H39 SING Y N 46 
735 C26 C27 DOUB N N 47 
735 C27 C28 SING Y N 48 
735 C27 C30 SING Y N 49 
735 C28 C29 DOUB N N 50 
735 C28 H38 SING Y N 51 
735 C29 H37 SING N N 52 
735 C30 F32 SING N N 53 
735 C30 F31 SING N N 54 
735 C30 F33 SING N N 55 
735 O20 H54 SING N N 56 
# 
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 
735 SMILES           ACDLabs              10.04 O=C(O)C(Oc1ccc(cc1)CNC(=O)c2sc(nc2C)c3ccc(cc3)C(F)(F)F)(C)C                                                                                                              
735 InChI            InChI                1.02b InChI=1/C23H21F3N2O4S/c1-13-18(33-20(28-13)15-6-8-16(9-7-15)23(24,25)26)19(29)27-12-14-4-10-17(11-5-14)32-22(2,3)21(30)31/h4-11H,12H2,1-3H3,(H,27,29)(H,30,31)/f/h27,30H 
735 InChIKey         InChI                1.02b ILUPZUOBHCUBKB-IGBJZSFZCV                                                                                                                                                
735 SMILES_CANONICAL CACTVS               3.341 Cc1nc(sc1C(=O)NCc2ccc(OC(C)(C)C(O)=O)cc2)c3ccc(cc3)C(F)(F)F                                                                                                              
735 SMILES           CACTVS               3.341 Cc1nc(sc1C(=O)NCc2ccc(OC(C)(C)C(O)=O)cc2)c3ccc(cc3)C(F)(F)F                                                                                                              
735 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 Cc1c(sc(n1)c2ccc(cc2)C(F)(F)F)C(=O)NCc3ccc(cc3)OC(C)(C)C(=O)O                                                                                                            
735 SMILES           "OpenEye OEToolkits" 1.5.0 Cc1c(sc(n1)c2ccc(cc2)C(F)(F)F)C(=O)NCc3ccc(cc3)OC(C)(C)C(=O)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 
735 "SYSTEMATIC NAME" ACDLabs              10.04 "2-methyl-2-(4-{[({4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl}carbonyl)amino]methyl}phenoxy)propanoic acid" 
735 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "2-methyl-2-[4-[[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]carbonylamino]methyl]phenoxy]propanoic acid"   
# 
