data_240
# 
_chem_comp.id                                    240 
_chem_comp.name                                  "(2S)-2-(2-{[1-(4-METHOXYBENZOYL)-2-METHYL-5-(TRIFLUOROMETHOXY)-1H-INDOL-3-YL]METHYL}PHENOXY)PROPANOIC ACID" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C28 H24 F3 N O6" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         MRL20 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2007-06-15 
_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                        527.488 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     240 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   N 
_chem_comp.pdbx_ideal_coordinates_details        "Corina V3.40" 
_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 
240 OAD  OAD  O 0 1 N N N -17.241 21.092 -19.775 5.898  -1.369 -1.178 OAD  240 1  
240 CAY  CAY  C 0 1 N N N -18.446 21.278 -19.489 4.769  -1.413 -0.454 CAY  240 2  
240 OAF  OAF  O 0 1 N N N -19.374 21.032 -20.296 4.743  -0.931 0.654  OAF  240 3  
240 CBJ  CBJ  C 0 1 N N S -18.801 21.796 -18.117 3.533  -2.062 -1.022 CBJ  240 4  
240 CAC  CAC  C 0 1 N N N -18.683 23.316 -18.096 3.050  -1.264 -2.234 CAC  240 5  
240 OAW  OAW  O 0 1 N N N -17.929 21.243 -17.112 2.507  -2.086 -0.028 OAW  240 6  
240 CBF  CBF  C 0 1 Y N N -18.000 19.926 -16.683 1.551  -3.043 -0.151 CBF  240 7  
240 CAO  CAO  C 0 1 Y N N -18.754 18.983 -17.389 1.531  -3.866 -1.269 CAO  240 8  
240 CAK  CAK  C 0 1 Y N N -18.812 17.660 -16.955 0.558  -4.838 -1.392 CAK  240 9  
240 CAJ  CAJ  C 0 1 Y N N -18.111 17.266 -15.814 -0.397 -4.992 -0.404 CAJ  240 10 
240 CAN  CAN  C 0 1 Y N N -17.356 18.195 -15.106 -0.380 -4.173 0.710  CAN  240 11 
240 CBE  CBE  C 0 1 Y N N -17.299 19.519 -15.541 0.596  -3.204 0.842  CBE  240 12 
240 CAU  CAU  C 0 1 N N N -16.481 20.535 -14.784 0.618  -2.316 2.060  CAU  240 13 
240 CBG  CBG  C 0 1 Y N N -15.501 19.991 -13.759 -0.117 -1.035 1.761  CBG  240 14 
240 CBA  CBA  C 0 1 Y N N -14.175 19.602 -14.001 -1.424 -0.806 1.947  CBA  240 15 
240 CAB  CAB  C 0 1 N N N -13.487 19.605 -15.347 -2.409 -1.806 2.496  CAB  240 16 
240 CBH  CBH  C 0 1 Y N N -15.731 19.839 -12.379 0.466  0.197  1.219  CBH  240 17 
240 CAT  CAT  C 0 1 Y N N -16.867 20.078 -11.596 1.755  0.569  0.834  CAT  240 18 
240 CBC  CBC  C 0 1 Y N N -16.793 19.833 -10.216 1.981  1.842  0.348  CBC  240 19 
240 OAX  OAX  O 0 1 N N N -17.859 19.985 -9.369  3.235  2.211  -0.028 OAX  240 20 
240 CBL  CBL  C 0 1 N N N -18.666 21.104 -9.104  3.399  3.542  -0.522 CBL  240 21 
240 FAG  FAG  F 0 1 N N N -19.153 20.895 -7.897  4.740  3.751  -0.861 FAG  240 22 
240 FAI  FAI  F 0 1 N N N -17.942 22.209 -9.195  2.598  3.721  -1.655 FAI  240 23 
240 FAH  FAH  F 0 1 N N N -19.676 21.118 -9.942  3.020  4.456  0.467  FAH  240 24 
240 CAR  CAR  C 0 1 Y N N -15.633 19.328 -9.635  0.931  2.750  0.243  CAR  240 25 
240 CAS  CAS  C 0 1 Y N N -14.516 19.089 -10.426 -0.345 2.392  0.620  CAS  240 26 
240 CBI  CBI  C 0 1 Y N N -14.570 19.344 -11.797 -0.592 1.116  1.111  CBI  240 27 
240 NBK  NBK  N 0 1 Y N N -13.698 19.210 -12.799 -1.734 0.476  1.562  NBK  240 28 
240 CAZ  CAZ  C 0 1 N N N -12.403 18.820 -12.491 -2.962 1.028  1.619  CAZ  240 29 
240 OAE  OAE  O 0 1 N N N -12.140 18.500 -11.353 -3.282 1.700  2.580  OAE  240 30 
240 CBD  CBD  C 0 1 Y N N -11.333 18.380 -13.402 -3.917 0.818  0.516  CBD  240 31 
240 CAQ  CAQ  C 0 1 Y N N -9.982  18.629 -13.513 -3.515 0.140  -0.639 CAQ  240 32 
240 CAM  CAM  C 0 1 Y N N -9.259  17.856 -14.431 -4.410 -0.055 -1.667 CAM  240 33 
240 CAP  CAP  C 0 1 Y N N -11.870 17.265 -14.084 -5.228 1.290  0.623  CAP  240 34 
240 CAL  CAL  C 0 1 Y N N -11.163 16.487 -14.997 -6.117 1.091  -0.409 CAL  240 35 
240 CBB  CBB  C 0 1 Y N N -9.824  16.801 -15.165 -5.711 0.422  -1.558 CBB  240 36 
240 OAV  OAV  O 0 1 N N N -9.052  16.084 -16.045 -6.590 0.228  -2.574 OAV  240 37 
240 CAA  CAA  C 0 1 N N N -9.645  15.341 -17.103 -7.911 0.744  -2.396 CAA  240 38 
240 HOAD HOAD H 0 0 N N N -17.174 20.752 -20.660 6.665  -0.943 -0.771 HOAD 240 39 
240 HBJ  HBJ  H 0 1 N N N -19.834 21.492 -17.894 3.767  -3.082 -1.328 HBJ  240 40 
240 HAC1 1HAC H 0 0 N N N -18.655 23.668 -17.054 3.832  -1.245 -2.993 HAC1 240 41 
240 HAC2 2HAC H 0 0 N N N -17.759 23.619 -18.610 2.156  -1.733 -2.646 HAC2 240 42 
240 HAC3 3HAC H 0 0 N N N -19.550 23.758 -18.608 2.816  -0.244 -1.928 HAC3 240 43 
240 HAO  HAO  H 0 1 N N N -19.294 19.282 -18.275 2.276  -3.746 -2.042 HAO  240 44 
240 HAK  HAK  H 0 1 N N N -19.400 16.938 -17.502 0.542  -5.478 -2.262 HAK  240 45 
240 HAJ  HAJ  H 0 1 N N N -18.155 16.240 -15.481 -1.158 -5.752 -0.502 HAJ  240 46 
240 HAN  HAN  H 0 1 N N N -16.815 17.892 -14.222 -1.127 -4.295 1.481  HAN  240 47 
240 HAU1 1HAU H 0 0 N N N -15.896 21.098 -15.526 0.133  -2.828 2.891  HAU1 240 48 
240 HAU2 2HAU H 0 0 N N N -17.207 21.130 -14.210 1.651  -2.090 2.325  HAU2 240 49 
240 HAB1 1HAB H 0 0 N N N -14.243 19.606 -16.146 -2.453 -1.715 3.581  HAB1 240 50 
240 HAB2 2HAB H 0 0 N N N -12.859 20.504 -15.436 -3.396 -1.613 2.075  HAB2 240 51 
240 HAB3 3HAB H 0 0 N N N -12.858 18.707 -15.439 -2.091 -2.814 2.228  HAB3 240 52 
240 HAT  HAT  H 0 1 N N N -17.780 20.443 -12.044 2.570  -0.134 0.916  HAT  240 53 
240 HAR  HAR  H 0 1 N N N -15.602 19.123 -8.575  1.118  3.743  -0.138 HAR  240 54 
240 HAS  HAS  H 0 1 N N N -13.609 18.707 -9.981  -1.153 3.103  0.534  HAS  240 55 
240 HAQ  HAQ  H 0 1 N N N -9.500  19.389 -12.916 -2.504 -0.230 -0.725 HAQ  240 56 
240 HAM  HAM  H 0 1 N N N -8.214  18.083 -14.582 -4.101 -0.578 -2.560 HAM  240 57 
240 HAP  HAP  H 0 1 N N N -12.897 16.999 -13.884 -5.544 1.810  1.516  HAP  240 58 
240 HAL  HAL  H 0 1 N N N -11.633 15.683 -15.544 -7.130 1.456  -0.327 HAL  240 59 
240 HAA1 1HAA H 0 0 N N N -9.798  15.998 -17.972 -8.510 0.521  -3.280 HAA1 240 60 
240 HAA2 2HAA H 0 0 N N N -8.981  14.510 -17.384 -8.367 0.280  -1.522 HAA2 240 61 
240 HAA3 3HAA H 0 0 N N N -10.614 14.941 -16.771 -7.863 1.823  -2.252 HAA3 240 62 
# 
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 
240 OAD CAY  SING N N 1  
240 OAD HOAD SING N N 2  
240 CAY OAF  DOUB N N 3  
240 CAY CBJ  SING N N 4  
240 CBJ CAC  SING N N 5  
240 CBJ OAW  SING N N 6  
240 CBJ HBJ  SING N N 7  
240 CAC HAC1 SING N N 8  
240 CAC HAC2 SING N N 9  
240 CAC HAC3 SING N N 10 
240 OAW CBF  SING N N 11 
240 CBF CAO  SING Y N 12 
240 CBF CBE  DOUB Y N 13 
240 CAO CAK  DOUB Y N 14 
240 CAO HAO  SING N N 15 
240 CAK CAJ  SING Y N 16 
240 CAK HAK  SING N N 17 
240 CAJ CAN  DOUB Y N 18 
240 CAJ HAJ  SING N N 19 
240 CAN CBE  SING Y N 20 
240 CAN HAN  SING N N 21 
240 CBE CAU  SING N N 22 
240 CAU CBG  SING N N 23 
240 CAU HAU1 SING N N 24 
240 CAU HAU2 SING N N 25 
240 CBG CBA  DOUB Y N 26 
240 CBG CBH  SING Y N 27 
240 CBA CAB  SING N N 28 
240 CBA NBK  SING Y N 29 
240 CAB HAB1 SING N N 30 
240 CAB HAB2 SING N N 31 
240 CAB HAB3 SING N N 32 
240 CBH CBI  DOUB Y N 33 
240 CBH CAT  SING Y N 34 
240 CAT CBC  DOUB Y N 35 
240 CAT HAT  SING N N 36 
240 CBC CAR  SING Y N 37 
240 CBC OAX  SING N N 38 
240 OAX CBL  SING N N 39 
240 CBL FAH  SING N N 40 
240 CBL FAI  SING N N 41 
240 CBL FAG  SING N N 42 
240 CAR CAS  DOUB Y N 43 
240 CAR HAR  SING N N 44 
240 CAS CBI  SING Y N 45 
240 CAS HAS  SING N N 46 
240 CBI NBK  SING Y N 47 
240 NBK CAZ  SING N N 48 
240 CAZ CBD  SING N N 49 
240 CAZ OAE  DOUB N N 50 
240 CBD CAP  DOUB Y N 51 
240 CBD CAQ  SING Y N 52 
240 CAQ CAM  DOUB Y N 53 
240 CAQ HAQ  SING N N 54 
240 CAM CBB  SING Y N 55 
240 CAM HAM  SING N N 56 
240 CAP CAL  SING Y N 57 
240 CAP HAP  SING N N 58 
240 CAL CBB  DOUB Y N 59 
240 CAL HAL  SING N N 60 
240 CBB OAV  SING N N 61 
240 OAV CAA  SING N N 62 
240 CAA HAA1 SING N N 63 
240 CAA HAA2 SING N N 64 
240 CAA HAA3 SING N N 65 
# 
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 
240 SMILES           ACDLabs              10.04 O=C(O)C(Oc1ccccc1Cc3c2cc(OC(F)(F)F)ccc2n(c3C)C(=O)c4ccc(OC)cc4)C                                                                                                                              
240 InChI            InChI                1.02b InChI=1/C28H24F3NO6/c1-16-22(14-19-6-4-5-7-25(19)37-17(2)27(34)35)23-15-21(38-28(29,30)31)12-13-24(23)32(16)26(33)18-8-10-20(36-3)11-9-18/h4-13,15,17H,14H2,1-3H3,(H,34,35)/t17-/m0/s1/f/h34H 
240 InChIKey         InChI                1.02b BWTOBMCYVACNJZ-MBMVOSDVDX                                                                                                                                                                     
240 SMILES_CANONICAL CACTVS               3.341 COc1ccc(cc1)C(=O)n2c(C)c(Cc3ccccc3O[C@@H](C)C(O)=O)c4cc(OC(F)(F)F)ccc24                                                                                                                       
240 SMILES           CACTVS               3.341 COc1ccc(cc1)C(=O)n2c(C)c(Cc3ccccc3O[CH](C)C(O)=O)c4cc(OC(F)(F)F)ccc24                                                                                                                         
240 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 Cc1c(c2cc(ccc2n1C(=O)c3ccc(cc3)OC)OC(F)(F)F)Cc4ccccc4O[C@@H](C)C(=O)O                                                                                                                         
240 SMILES           "OpenEye OEToolkits" 1.5.0 Cc1c(c2cc(ccc2n1C(=O)c3ccc(cc3)OC)OC(F)(F)F)Cc4ccccc4OC(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 
240 "SYSTEMATIC NAME" ACDLabs              10.04 "(2S)-2-[2-({1-[(4-methoxyphenyl)carbonyl]-2-methyl-5-(trifluoromethoxy)-1H-indol-3-yl}methyl)phenoxy]propanoic acid" 
240 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2S)-2-[2-[[1-(4-methoxyphenyl)carbonyl-2-methyl-5-(trifluoromethoxy)indol-3-yl]methyl]phenoxy]propanoic acid"       
# 
