data_O62
# 
_chem_comp.id                                    O62 
_chem_comp.name                                  "6-(4-{[3-(2,6-dichlorophenyl)-5-(1-methylethyl)isoxazol-4-yl]methoxy}phenyl)naphthalene-1-carboxylic acid" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C30 H23 Cl2 N O4" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2008-06-05 
_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                        532.414 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     O62 
_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        3DCU 
_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 
O62 C2   C2   C  0 1 Y N N 16.886 15.660 42.373 -4.612 2.164  -0.403 C2   O62 1  
O62 C3   C3   C  0 1 Y N N 16.139 15.650 41.220 -3.940 0.991  -0.420 C3   O62 2  
O62 C4   C4   C  0 1 Y N N 15.751 14.283 41.017 -4.938 0.019  -0.127 C4   O62 3  
O62 C6   C6   C  0 1 N N N 17.555 16.832 43.067 -4.038 3.534  -0.657 C6   O62 4  
O62 C10  C10  C  0 1 Y N N 13.581 13.417 40.123 -5.071 -2.112 1.164  C10  O62 5  
O62 C11  C11  C  0 1 Y N N 12.847 12.874 39.041 -4.894 -3.479 1.257  C11  O62 6  
O62 C12  C12  C  0 1 Y N N 13.470 12.639 37.788 -4.392 -4.188 0.181  C12  O62 7  
O62 C13  C13  C  0 1 Y N N 14.833 12.941 37.601 -4.065 -3.536 -0.994 C13  O62 8  
O62 C14  C14  C  0 1 Y N N 15.590 13.487 38.670 -4.238 -2.169 -1.099 C14  O62 9  
O62 C22  C22  C  0 1 Y N N 11.150 22.382 35.449 5.992  0.280  1.289  C22  O62 10 
O62 C24  C24  C  0 1 Y N N 11.355 20.561 37.054 3.830  0.278  0.233  C24  O62 11 
O62 C25  C25  C  0 1 Y N N 9.957  20.602 37.251 4.426  -0.069 -0.989 C25  O62 12 
O62 C26  C26  C  0 1 Y N N 9.149  21.546 36.542 5.772  -0.241 -1.083 C26  O62 13 
O62 C27  C27  C  0 1 Y N N 12.198 19.610 37.790 2.359  0.460  0.308  C27  O62 14 
O62 C34  C34  C  0 1 N N N 7.563  23.611 34.948 8.627  -0.610 -1.299 C34  O62 15 
O62 C37  C37  C  0 1 N N N 15.835 16.891 40.395 -2.474 0.765  -0.688 C37  O62 16 
O62 O1   O1   O  0 1 Y N N 16.955 14.393 42.832 -5.890 1.871  -0.121 O1   O62 17 
O62 N5   N5   N  0 1 Y N N 16.254 13.575 41.985 -6.056 0.683  0.029  N5   O62 18 
O62 C7   C7   C  0 1 N N N 19.084 16.802 42.897 -4.737 4.163  -1.864 C7   O62 19 
O62 C8   C8   C  0 1 N N N 17.137 16.835 44.549 -4.256 4.415  0.575  C8   O62 20 
O62 C9   C9   C  0 1 Y N N 14.959 13.726 39.938 -4.749 -1.449 -0.020 C9   O62 21 
O62 CL15 CL15 CL 0 0 N N N 12.688 13.636 41.580 -5.701 -1.222 2.515  CL15 O62 22 
O62 CL16 CL16 CL 0 0 N N N 17.268 13.825 38.341 -3.826 -1.351 -2.574 CL16 O62 23 
O62 C17  C17  C  0 1 Y N N 9.709  24.278 33.973 8.754  -0.057 1.118  C17  O62 24 
O62 C18  C18  C  0 1 Y N N 11.102 24.185 33.824 8.158  0.287  2.324  C18  O62 25 
O62 C19  C19  C  0 1 Y N N 11.814 23.233 34.556 6.809  0.455  2.421  C19  O62 26 
O62 C20  C20  C  0 1 Y N N 9.005  23.420 34.877 7.987  -0.245 -0.023 C20  O62 27 
O62 C21  C21  C  0 1 Y N N 9.712  22.445 35.619 6.582  -0.072 0.050  C21  O62 28 
O62 C23  C23  C  0 1 Y N N 11.928 21.452 36.145 4.601  0.453  1.367  C23  O62 29 
O62 C28  C28  C  0 1 Y N N 13.515 19.270 37.356 1.760  0.811  1.517  C28  O62 30 
O62 C29  C29  C  0 1 Y N N 14.318 18.343 38.115 0.393  0.979  1.584  C29  O62 31 
O62 C30  C30  C  0 1 Y N N 13.783 17.777 39.293 -0.386 0.799  0.449  C30  O62 32 
O62 C31  C31  C  0 1 Y N N 12.483 18.115 39.715 0.208  0.449  -0.756 C31  O62 33 
O62 C32  C32  C  0 1 Y N N 11.701 19.023 38.973 1.575  0.285  -0.831 C32  O62 34 
O62 O33  O33  O  0 1 N N N 14.483 16.910 40.035 -1.733 0.965  0.518  O33  O62 35 
O62 O35  O35  O  0 1 N N N 6.801  22.745 34.636 7.964  -0.669 -2.316 O35  O62 36 
O62 O36  O36  O  0 1 N N N 7.044  24.804 35.369 9.947  -0.877 -1.339 O36  O62 37 
O62 H6   H6   H  0 1 N N N 17.221 17.770 42.599 -2.971 3.448  -0.858 H6   O62 38 
O62 H11  H11  H  0 1 N N N 11.802 12.636 39.171 -5.147 -3.994 2.171  H11  O62 39 
O62 H12  H12  H  0 1 N N N 12.895 12.226 36.972 -4.255 -5.257 0.259  H12  O62 40 
O62 H13  H13  H  0 1 N N N 15.301 12.757 36.645 -3.673 -4.095 -1.830 H13  O62 41 
O62 H25  H25  H  0 1 N N N 9.494  19.914 37.943 3.809  -0.203 -1.865 H25  O62 42 
O62 H26  H26  H  0 1 N N N 8.084  21.569 36.719 6.218  -0.509 -2.029 H26  O62 43 
O62 H37  H37  H  0 1 N N N 16.065 17.787 40.990 -2.323 -0.255 -1.042 H37  O62 44 
O62 H37A H37A H  0 0 N N N 16.450 16.877 39.483 -2.131 1.468  -1.446 H37A O62 45 
O62 H7   H7   H  0 1 N N N 19.334 16.795 41.826 -5.805 4.248  -1.662 H7   O62 46 
O62 H7A  H7A  H  0 1 N N N 19.523 17.693 43.370 -4.322 5.154  -2.048 H7A  O62 47 
O62 H7B  H7B  H  0 1 N N N 19.488 15.897 43.374 -4.582 3.536  -2.741 H7B  O62 48 
O62 H8   H8   H  0 1 N N N 18.035 16.836 45.184 -3.759 3.966  1.435  H8   O62 49 
O62 H8A  H8A  H  0 1 N N N 16.539 17.734 44.759 -3.841 5.405  0.391  H8A  O62 50 
O62 H8B  H8B  H  0 1 N N N 16.538 15.937 44.763 -5.324 4.500  0.777  H8B  O62 51 
O62 H17  H17  H  0 1 N N N 9.160  25.008 33.397 9.826  -0.179 1.067  H17  O62 52 
O62 H18  H18  H  0 1 N N N 11.620 24.847 33.146 8.774  0.429  3.199  H18  O62 53 
O62 H19  H19  H  0 1 N N N 12.884 23.152 34.433 6.366  0.723  3.369  H19  O62 54 
O62 H23  H23  H  0 1 N N N 12.994 21.422 35.976 4.137  0.721  2.305  H23  O62 55 
O62 H28  H28  H  0 1 N N N 13.913 19.710 36.453 2.365  0.951  2.400  H28  O62 56 
O62 H29  H29  H  0 1 N N N 15.314 18.085 37.787 -0.072 1.251  2.520  H29  O62 57 
O62 H31  H31  H  0 1 N N N 12.081 17.674 40.616 -0.401 0.310  -1.638 H31  O62 58 
O62 H32  H32  H  0 1 N N N 10.707 19.273 39.315 2.037  0.017  -1.769 H32  O62 59 
O62 HO36 HO36 H  0 0 N N N 6.095  24.762 35.349 10.322 -1.111 -2.199 HO36 O62 60 
# 
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 
O62 C3   C2   DOUB Y N 1  
O62 C2   O1   SING N N 2  
O62 C2   C6   SING Y N 3  
O62 C37  C3   SING Y N 4  
O62 C4   C3   SING Y N 5  
O62 C9   C4   SING N N 6  
O62 C4   N5   DOUB N N 7  
O62 C7   C6   SING N N 8  
O62 C6   C8   SING Y N 9  
O62 C6   H6   SING N N 10 
O62 C11  C10  DOUB Y N 11 
O62 C9   C10  SING N N 12 
O62 C10  CL15 SING Y N 13 
O62 C12  C11  SING Y N 14 
O62 C11  H11  SING N N 15 
O62 C13  C12  DOUB Y N 16 
O62 C12  H12  SING Y N 17 
O62 C13  C14  SING Y N 18 
O62 C13  H13  SING Y N 19 
O62 CL16 C14  SING N N 20 
O62 C14  C9   DOUB N N 21 
O62 C19  C22  DOUB Y N 22 
O62 C22  C21  SING N N 23 
O62 C22  C23  SING Y N 24 
O62 C23  C24  DOUB N N 25 
O62 C24  C25  SING N N 26 
O62 C24  C27  SING N N 27 
O62 C26  C25  DOUB N N 28 
O62 C25  H25  SING Y N 29 
O62 C21  C26  SING N N 30 
O62 C26  H26  SING N N 31 
O62 C28  C27  DOUB N N 32 
O62 C27  C32  SING N N 33 
O62 O35  C34  DOUB N N 34 
O62 C20  C34  SING N N 35 
O62 C34  O36  SING N N 36 
O62 O33  C37  SING N N 37 
O62 C37  H37  SING Y N 38 
O62 C37  H37A SING N N 39 
O62 N5   O1   SING Y N 40 
O62 C7   H7   SING N N 41 
O62 C7   H7A  SING Y N 42 
O62 C7   H7B  SING Y N 43 
O62 C8   H8   SING N N 44 
O62 C8   H8A  SING Y N 45 
O62 C8   H8B  SING N N 46 
O62 C18  C17  DOUB N N 47 
O62 C17  C20  SING Y N 48 
O62 C17  H17  SING Y N 49 
O62 C18  C19  SING Y N 50 
O62 C18  H18  SING N N 51 
O62 C19  H19  SING Y N 52 
O62 C20  C21  DOUB Y N 53 
O62 C23  H23  SING N N 54 
O62 C28  C29  SING Y N 55 
O62 C28  H28  SING N N 56 
O62 C29  C30  DOUB Y N 57 
O62 C29  H29  SING N N 58 
O62 C30  C31  SING N N 59 
O62 C30  O33  SING Y N 60 
O62 C32  C31  DOUB N N 61 
O62 C31  H31  SING N N 62 
O62 C32  H32  SING N N 63 
O62 O36  HO36 SING N N 64 
# 
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 
O62 SMILES           ACDLabs              10.04 O=C(O)c2cccc1cc(ccc12)c5ccc(OCc4c(onc4c3c(Cl)cccc3Cl)C(C)C)cc5                                                                                                                   
O62 InChI            InChI                1.02b InChI=1/C30H23Cl2NO4/c1-17(2)29-24(28(33-37-29)27-25(31)7-4-8-26(27)32)16-36-21-12-9-18(10-13-21)19-11-14-22-20(15-19)5-3-6-23(22)30(34)35/h3-15,17H,16H2,1-2H3,(H,34,35)/f/h34H 
O62 InChIKey         InChI                1.02b TUOXXRMLFZBSTB-ZYMSVLFVCI                                                                                                                                                        
O62 SMILES_CANONICAL CACTVS               3.341 CC(C)c1onc(c1COc2ccc(cc2)c3ccc4c(cccc4C(O)=O)c3)c5c(Cl)cccc5Cl                                                                                                                   
O62 SMILES           CACTVS               3.341 CC(C)c1onc(c1COc2ccc(cc2)c3ccc4c(cccc4C(O)=O)c3)c5c(Cl)cccc5Cl                                                                                                                   
O62 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 CC(C)c1c(c(no1)c2c(cccc2Cl)Cl)COc3ccc(cc3)c4ccc5c(c4)cccc5C(=O)O                                                                                                                 
O62 SMILES           "OpenEye OEToolkits" 1.5.0 CC(C)c1c(c(no1)c2c(cccc2Cl)Cl)COc3ccc(cc3)c4ccc5c(c4)cccc5C(=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 
O62 "SYSTEMATIC NAME" ACDLabs              10.04 "6-(4-{[3-(2,6-dichlorophenyl)-5-(1-methylethyl)isoxazol-4-yl]methoxy}phenyl)naphthalene-1-carboxylic acid" 
O62 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "6-[4-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]phenyl]naphthalene-1-carboxylic acid"  
# 
