data_82X
# 
_chem_comp.id                                    82X 
_chem_comp.name                                  "3-(6-{[3-(2,6-dichlorophenyl)-5-(1-methylethyl)isoxazol-4-yl]methoxy}-1-benzothiophen-2-yl)benzoic acid" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C28 H21 Cl2 N O4 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2009-05-06 
_chem_comp.pdbx_modified_date                    2011-06-04 
_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                        538.442 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     82X 
_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        3HC5 
_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 
82X C11  C11  C  0 1 Y N N 0.754  24.070 53.777 -4.797 -2.216 1.271  C11  82X 1  
82X C12  C12  C  0 1 Y N N 1.774  24.898 53.240 -4.706 -3.586 1.112  C12  82X 2  
82X C13  C13  C  0 1 Y N N 1.551  26.266 52.990 -4.594 -4.132 -0.153 C13  82X 3  
82X C14  C14  C  0 1 Y N N 0.288  26.817 53.244 -4.571 -3.313 -1.267 C14  82X 4  
82X C15  C15  C  0 1 Y N N -0.751 26.027 53.777 -4.660 -1.942 -1.121 C15  82X 5  
82X C19  C19  C  0 1 Y N N -0.047 26.015 58.090 -0.308 0.621  -0.358 C19  82X 6  
82X C20  C20  C  0 1 Y N N -0.390 27.379 58.249 -0.106 0.459  -1.726 C20  82X 7  
82X C21  C21  C  0 1 Y N N 0.327  28.194 59.145 1.146  0.270  -2.222 C21  82X 8  
82X C22  C22  C  0 1 Y N N 1.029  25.461 58.811 0.765  0.591  0.509  C22  82X 9  
82X C23  C23  C  0 1 Y N N 1.749  26.294 59.706 2.059  0.398  0.018  C23  82X 10 
82X C24  C24  C  0 1 Y N N 1.407  27.642 59.872 2.263  0.235  -1.357 C24  82X 11 
82X C25  C25  C  0 1 Y N N 2.218  28.286 60.818 3.666  0.048  -1.679 C25  82X 12 
82X C26  C26  C  0 1 Y N N 3.176  27.459 61.385 4.484  0.064  -0.628 C26  82X 13 
82X C29  C29  C  0 1 Y N N 4.849  26.876 63.123 6.565  -0.301 -1.949 C29  82X 14 
82X C30  C30  C  0 1 Y N N 5.738  27.252 64.156 7.935  -0.461 -2.027 C30  82X 15 
82X C1   C1   C  0 1 N N N -0.730 23.938 57.037 -2.629 0.840  -0.829 C1   82X 16 
82X C2   C2   C  0 1 Y N N -1.682 23.509 55.982 -3.937 1.063  -0.116 C2   82X 17 
82X C3   C3   C  0 1 Y N N -1.578 23.837 54.622 -4.879 0.086  0.315  C3   82X 18 
82X N4   N4   N  0 1 Y N N -2.586 23.292 53.996 -5.856 0.748  0.883  N4   82X 19 
82X O5   O5   O  0 1 Y N N -3.376 22.593 54.901 -5.652 1.940  0.862  O5   82X 20 
82X C6   C6   C  0 1 Y N N -2.816 22.729 56.115 -4.487 2.237  0.269  C6   82X 21 
82X C7   C7   C  0 1 Y N N -0.522 24.646 54.038 -4.775 -1.385 0.152  C7   82X 22 
82X C8   C8   C  0 1 N N N -3.374 22.106 57.385 -3.904 3.612  0.068  C8   82X 23 
82X C9   C9   C  0 1 N N N -4.858 22.449 57.591 -4.865 4.455  -0.773 C9   82X 24 
82X C10  C10  C  0 1 N N N -3.146 20.579 57.360 -3.695 4.281  1.428  C10  82X 25 
82X CL16 CL16 CL 0 0 N N N -2.281 26.804 54.066 -4.630 -0.915 -2.521 CL16 82X 26 
82X CL17 CL17 CL 0 0 N N N 1.159  22.402 54.048 -4.945 -1.533 2.860  CL17 82X 27 
82X O18  O18  O  0 1 N N N -0.831 25.305 57.256 -1.565 0.814  0.124  O18  82X 28 
82X S27  S27  S  0 1 Y N N 3.064  25.883 60.696 3.599  0.315  0.864  S27  82X 29 
82X C28  C28  C  0 1 Y N N 4.095  27.853 62.434 5.951  -0.106 -0.710 C28  82X 30 
82X C31  C31  C  0 1 Y N N 5.870  28.622 64.497 8.705  -0.434 -0.883 C31  82X 31 
82X C32  C32  C  0 1 Y N N 5.107  29.606 63.825 8.104  -0.245 0.364  C32  82X 32 
82X C33  C33  C  0 1 Y N N 4.232  29.215 62.786 6.723  -0.073 0.449  C33  82X 33 
82X C34  C34  C  0 1 N N N 5.233  31.007 64.183 8.930  -0.218 1.589  C34  82X 34 
82X O35  O35  O  0 1 N N N 5.968  31.355 65.084 10.265 -0.376 1.504  O35  82X 35 
82X O36  O36  O  0 1 N N N 4.508  31.969 63.520 8.406  -0.053 2.672  O36  82X 36 
82X H12  H12  H  0 1 N N N 2.741  24.470 53.019 -4.723 -4.231 1.979  H12  82X 37 
82X H13  H13  H  0 1 N N N 2.348  26.886 52.605 -4.523 -5.204 -0.272 H13  82X 38 
82X H14  H14  H  0 1 N N N 0.108  27.860 53.029 -4.482 -3.746 -2.252 H14  82X 39 
82X H20  H20  H  0 1 N N N -1.207 27.797 57.679 -0.951 0.483  -2.399 H20  82X 40 
82X H21  H21  H  0 1 N N N 0.055  29.231 59.276 1.289  0.146  -3.285 H21  82X 41 
82X H22  H22  H  0 1 N N N 1.300  24.423 58.685 0.605  0.717  1.569  H22  82X 42 
82X H25  H25  H  0 1 N N N 2.107  29.328 61.080 4.018  -0.095 -2.690 H25  82X 43 
82X H29  H29  H  0 1 N N N 4.745  25.834 62.858 5.968  -0.323 -2.849 H29  82X 44 
82X H30  H30  H  0 1 N N N 6.312  26.502 64.681 8.405  -0.607 -2.989 H30  82X 45 
82X H1   H1   H  0 1 N N N -0.963 23.405 57.971 -2.662 -0.111 -1.362 H1   82X 46 
82X H1A  H1A  H  0 1 N N N 0.294  23.704 56.710 -2.460 1.649  -1.540 H1A  82X 47 
82X H8   H8   H  0 1 N N N -2.834 22.532 58.244 -2.947 3.529  -0.447 H8   82X 48 
82X H9   H9   H  0 1 N N N -5.070 22.531 58.667 -5.822 4.538  -0.258 H9   82X 49 
82X H9A  H9A  H  0 1 N N N -5.085 23.406 57.099 -4.444 5.450  -0.919 H9A  82X 50 
82X H9B  H9B  H  0 1 N N N -5.482 21.655 57.154 -5.014 3.978  -1.742 H9B  82X 51 
82X H10  H10  H  0 1 N N N -3.092 20.233 56.317 -3.273 5.276  1.282  H10  82X 52 
82X H10A H10A H  0 0 N N N -2.204 20.341 57.875 -4.652 4.364  1.943  H10A 82X 53 
82X H10B H10B H  0 0 N N N -3.980 20.076 57.870 -3.010 3.681  2.027  H10B 82X 54 
82X H31  H31  H  0 1 N N N 6.558  28.917 65.276 9.776  -0.560 -0.951 H31  82X 55 
82X H33  H33  H  0 1 N N N 3.663  29.964 62.256 6.254  0.077  1.410  H33  82X 56 
82X HO35 HO35 H  0 0 N N N 5.917  32.298 65.189 10.764 -0.351 2.332  HO35 82X 57 
# 
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 
82X C12 C11  DOUB Y N 1  
82X C11 C7   SING Y N 2  
82X C11 CL17 SING N N 3  
82X C13 C12  SING Y N 4  
82X C12 H12  SING N N 5  
82X C13 C14  DOUB Y N 6  
82X C13 H13  SING N N 7  
82X C14 C15  SING Y N 8  
82X C14 H14  SING N N 9  
82X C15 C7   DOUB Y N 10 
82X C15 CL16 SING N N 11 
82X O18 C19  SING N N 12 
82X C19 C20  DOUB Y N 13 
82X C19 C22  SING Y N 14 
82X C20 C21  SING Y N 15 
82X C20 H20  SING N N 16 
82X C21 C24  DOUB Y N 17 
82X C21 H21  SING N N 18 
82X C22 C23  DOUB Y N 19 
82X C22 H22  SING N N 20 
82X C23 C24  SING Y N 21 
82X C23 S27  SING Y N 22 
82X C24 C25  SING Y N 23 
82X C25 C26  DOUB Y N 24 
82X C25 H25  SING N N 25 
82X S27 C26  SING Y N 26 
82X C26 C28  SING Y N 27 
82X C28 C29  DOUB Y N 28 
82X C29 C30  SING Y N 29 
82X C29 H29  SING N N 30 
82X C30 C31  DOUB Y N 31 
82X C30 H30  SING N N 32 
82X C2  C1   SING N N 33 
82X C1  O18  SING N N 34 
82X C1  H1   SING N N 35 
82X C1  H1A  SING N N 36 
82X C3  C2   SING Y N 37 
82X C2  C6   DOUB Y N 38 
82X N4  C3   DOUB Y N 39 
82X C7  C3   SING Y N 40 
82X N4  O5   SING Y N 41 
82X O5  C6   SING Y N 42 
82X C6  C8   SING N N 43 
82X C10 C8   SING N N 44 
82X C8  C9   SING N N 45 
82X C8  H8   SING N N 46 
82X C9  H9   SING N N 47 
82X C9  H9A  SING N N 48 
82X C9  H9B  SING N N 49 
82X C10 H10  SING N N 50 
82X C10 H10A SING N N 51 
82X C10 H10B SING N N 52 
82X C28 C33  SING Y N 53 
82X C32 C31  SING Y N 54 
82X C31 H31  SING N N 55 
82X C33 C32  DOUB Y N 56 
82X C32 C34  SING N N 57 
82X C33 H33  SING N N 58 
82X O36 C34  DOUB N N 59 
82X C34 O35  SING N N 60 
82X O35 HO35 SING N N 61 
# 
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 
82X SMILES           ACDLabs              10.04 "Clc1cccc(Cl)c1c2noc(c2COc5ccc3c(sc(c3)c4cccc(C(=O)O)c4)c5)C(C)C"                                                                                                          
82X SMILES_CANONICAL CACTVS               3.341 "CC(C)c1onc(c1COc2ccc3cc(sc3c2)c4cccc(c4)C(O)=O)c5c(Cl)cccc5Cl"                                                                                                            
82X SMILES           CACTVS               3.341 "CC(C)c1onc(c1COc2ccc3cc(sc3c2)c4cccc(c4)C(O)=O)c5c(Cl)cccc5Cl"                                                                                                            
82X SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "CC(C)c1c(c(no1)c2c(cccc2Cl)Cl)COc3ccc4cc(sc4c3)c5cccc(c5)C(=O)O"                                                                                                          
82X SMILES           "OpenEye OEToolkits" 1.5.0 "CC(C)c1c(c(no1)c2c(cccc2Cl)Cl)COc3ccc4cc(sc4c3)c5cccc(c5)C(=O)O"                                                                                                          
82X InChI            InChI                1.03  "InChI=1S/C28H21Cl2NO4S/c1-15(2)27-20(26(31-35-27)25-21(29)7-4-8-22(25)30)14-34-19-10-9-17-12-23(36-24(17)13-19)16-5-3-6-18(11-16)28(32)33/h3-13,15H,14H2,1-2H3,(H,32,33)" 
82X InChIKey         InChI                1.03  WPHVYHBQJIXGIJ-UHFFFAOYSA-N                                                                                                                                                
# 
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 
82X "SYSTEMATIC NAME" ACDLabs              10.04 "3-(6-{[3-(2,6-dichlorophenyl)-5-(1-methylethyl)isoxazol-4-yl]methoxy}-1-benzothiophen-2-yl)benzoic acid" 
82X "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "3-[6-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]-1-benzothiophen-2-yl]benzoic acid"  
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
82X "Create component"     2009-05-06 RCSB 
82X "Modify aromatic_flag" 2011-06-04 RCSB 
82X "Modify descriptor"    2011-06-04 RCSB 
# 
