data_241
# 
_chem_comp.id                                    241 
_chem_comp.name                                  "(2S)-2-(3-{[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                         MRL24 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2007-06-25 
_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                     241 
_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 
241 CAA  CAA  C 0 1 N N N -3.776 56.865 74.491 2.072  6.838  1.901  CAA  241 1  
241 OAV  OAV  O 0 1 N N N -2.613 56.208 73.995 1.943  5.428  2.098  OAV  241 2  
241 CBC  CBC  C 0 1 Y N N -2.021 56.920 72.995 1.201  4.745  1.190  CBC  241 3  
241 CAM  CAM  C 0 1 Y N N -0.761 56.564 72.499 0.614  5.419  0.125  CAM  241 4  
241 CAO  CAO  C 0 1 Y N N -0.181 57.304 71.467 -0.139 4.730  -0.798 CAO  241 5  
241 CAN  CAN  C 0 1 Y N N -2.692 58.008 72.439 1.035  3.371  1.324  CAN  241 6  
241 CAP  CAP  C 0 1 Y N N -2.105 58.742 71.414 0.284  2.674  0.404  CAP  241 7  
241 CBF  CBF  C 0 1 Y N N -0.852 58.403 70.921 -0.313 3.349  -0.664 CBF  241 8  
241 CAZ  CAZ  C 0 1 N N N -0.287 59.291 69.791 -1.119 2.606  -1.651 CAZ  241 9  
241 OAE  OAE  O 0 1 N N N -1.078 59.833 69.022 -1.713 3.206  -2.525 OAE  241 10 
241 NBK  NBK  N 0 1 Y N N 1.044  59.519 69.656 -1.198 1.263  -1.582 NBK  241 11 
241 CBB  CBB  C 0 1 Y N N 1.718  59.652 68.501 -0.287 0.388  -2.124 CBB  241 12 
241 CAB  CAB  C 0 1 N N N 1.131  59.564 67.087 0.951  0.789  -2.883 CAB  241 13 
241 CBI  CBI  C 0 1 Y N N 1.898  59.663 70.682 -2.205 0.554  -0.951 CBI  241 14 
241 CAR  CAR  C 0 1 Y N N 1.719  59.630 72.069 -3.346 0.934  -0.254 CAR  241 15 
241 CAQ  CAQ  C 0 1 Y N N 2.796  59.804 72.926 -4.181 -0.025 0.276  CAQ  241 16 
241 CBE  CBE  C 0 1 Y N N 4.068  60.015 72.406 -3.895 -1.378 0.120  CBE  241 17 
241 OAX  OAX  O 0 1 N N N 5.118  60.198 73.258 -4.729 -2.312 0.648  OAX  241 18 
241 CBL  CBL  C 0 1 N N N 5.853  58.999 73.627 -5.878 -1.834 1.350  CBL  241 19 
241 FAI  FAI  F 0 1 N N N 5.083  58.105 74.256 -5.470 -1.041 2.428  FAI  241 20 
241 FAG  FAG  F 0 1 N N N 6.339  58.465 72.515 -6.669 -1.071 0.483  FAG  241 21 
241 FAH  FAH  F 0 1 N N N 6.859  59.331 74.454 -6.621 -2.920 1.824  FAH  241 22 
241 CAT  CAT  C 0 1 Y N N 4.254  60.062 71.022 -2.766 -1.775 -0.571 CAT  241 23 
241 CBH  CBH  C 0 1 Y N N 3.174  59.886 70.157 -1.913 -0.811 -1.110 CBH  241 24 
241 CBG  CBG  C 0 1 Y N N 3.062  59.892 68.767 -0.663 -0.874 -1.875 CBG  241 25 
241 CAU  CAU  C 0 1 N N N 4.204  60.069 67.736 0.065  -2.124 -2.299 CAU  241 26 
241 CBA  CBA  C 0 1 Y N N 4.507  61.513 67.276 1.046  -2.522 -1.227 CBA  241 27 
241 CAS  CAS  C 0 1 Y N N 3.648  62.602 67.484 2.337  -2.032 -1.256 CAS  241 28 
241 CAK  CAK  C 0 1 Y N N 5.715  61.709 66.598 0.652  -3.374 -0.212 CAK  241 29 
241 CAJ  CAJ  C 0 1 Y N N 6.073  62.973 66.137 1.549  -3.740 0.774  CAJ  241 30 
241 CAL  CAL  C 0 1 Y N N 5.217  64.055 66.352 2.843  -3.256 0.747  CAL  241 31 
241 CBD  CBD  C 0 1 Y N N 3.997  63.877 67.008 3.240  -2.398 -0.268 CBD  241 32 
241 OAW  OAW  O 0 1 N N N 3.201  64.977 67.213 4.510  -1.917 -0.295 OAW  241 33 
241 CBJ  CBJ  C 0 1 N N S 2.101  65.379 66.310 5.402  -2.384 0.720  CBJ  241 34 
241 CAC  CAC  C 0 1 N N N 2.539  65.640 64.850 5.989  -3.734 0.302  CAC  241 35 
241 CAY  CAY  C 0 1 N N N 0.869  64.444 66.436 6.517  -1.387 0.905  CAY  241 36 
241 OAD  OAD  O 0 1 N N N -0.216 64.953 66.798 7.479  -1.617 1.813  OAD  241 37 
241 OAF  OAF  O 0 1 N N N 1.007  63.230 66.193 6.545  -0.381 0.237  OAF  241 38 
241 HAA1 1HAA H 0 0 N N N -3.669 57.034 75.573 2.542  7.028  0.936  HAA1 241 39 
241 HAA2 2HAA H 0 0 N N N -3.898 57.831 73.979 1.085  7.300  1.921  HAA2 241 40 
241 HAA3 3HAA H 0 0 N N N -4.659 56.237 74.304 2.688  7.260  2.694  HAA3 241 41 
241 HAM  HAM  H 0 1 N N N -0.237 55.716 72.915 0.749  6.486  0.023  HAM  241 42 
241 HAO  HAO  H 0 1 N N N 0.791  57.026 71.088 -0.595 5.255  -1.624 HAO  241 43 
241 HAN  HAN  H 0 1 N N N -3.670 58.282 72.805 1.497  2.850  2.149  HAN  241 44 
241 HAP  HAP  H 0 1 N N N -2.631 59.587 70.996 0.156  1.606  0.509  HAP  241 45 
241 HAB1 1HAB H 0 0 N N N 0.033  59.543 67.146 1.784  0.899  -2.189 HAB1 241 46 
241 HAB2 2HAB H 0 0 N N N 1.450  60.440 66.503 1.191  0.021  -3.619 HAB2 241 47 
241 HAB3 3HAB H 0 0 N N N 1.489  58.646 66.598 0.775  1.737  -3.392 HAB3 241 48 
241 HAR  HAR  H 0 1 N N N 0.732  59.467 72.477 -3.577 1.982  -0.127 HAR  241 49 
241 HAQ  HAQ  H 0 1 N N N 2.647  59.776 73.995 -5.066 0.276  0.817  HAQ  241 50 
241 HAT  HAT  H 0 1 N N N 5.241  60.236 70.619 -2.544 -2.825 -0.691 HAT  241 51 
241 HAU1 1HAU H 0 0 N N N 5.122  59.677 68.199 -0.654 -2.929 -2.451 HAU1 241 52 
241 HAU2 2HAU H 0 0 N N N 3.869  59.538 66.833 0.600  -1.935 -3.229 HAU2 241 53 
241 HAS  HAS  H 0 1 N N N 2.716  62.460 68.011 2.644  -1.363 -2.047 HAS  241 54 
241 HAK  HAK  H 0 1 N N N 6.376  60.872 66.431 -0.359 -3.753 -0.188 HAK  241 55 
241 HAJ  HAJ  H 0 1 N N N 7.008  63.116 65.616 1.239  -4.405 1.567  HAJ  241 56 
241 HAL  HAL  H 0 1 N N N 5.501  65.039 66.008 3.543  -3.543 1.518  HAL  241 57 
241 HBJ  HBJ  H 0 1 N N N 1.774  66.368 66.664 4.858  -2.498 1.657  HBJ  241 58 
241 HAC1 1HAC H 0 0 N N N 1.650  65.702 64.205 6.669  -4.089 1.076  HAC1 241 59 
241 HAC2 2HAC H 0 0 N N N 3.096  66.587 64.798 5.182  -4.454 0.168  HAC2 241 60 
241 HAC3 3HAC H 0 0 N N N 3.183  64.816 64.508 6.533  -3.619 -0.635 HAC3 241 61 
241 HOAD HOAD H 0 0 N N N -0.881 64.277 66.851 8.173  -0.949 1.896  HOAD 241 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 
241 CAA OAV  SING N N 1  
241 CAA HAA1 SING N N 2  
241 CAA HAA2 SING N N 3  
241 CAA HAA3 SING N N 4  
241 OAV CBC  SING N N 5  
241 CBC CAN  DOUB Y N 6  
241 CBC CAM  SING Y N 7  
241 CAM CAO  DOUB Y N 8  
241 CAM HAM  SING N N 9  
241 CAO CBF  SING Y N 10 
241 CAO HAO  SING N N 11 
241 CAN CAP  SING Y N 12 
241 CAN HAN  SING N N 13 
241 CAP CBF  DOUB Y N 14 
241 CAP HAP  SING N N 15 
241 CBF CAZ  SING N N 16 
241 CAZ OAE  DOUB N N 17 
241 CAZ NBK  SING N N 18 
241 NBK CBB  SING Y N 19 
241 NBK CBI  SING Y N 20 
241 CBB CAB  SING N N 21 
241 CBB CBG  DOUB Y N 22 
241 CAB HAB1 SING N N 23 
241 CAB HAB2 SING N N 24 
241 CAB HAB3 SING N N 25 
241 CBI CBH  DOUB Y N 26 
241 CBI CAR  SING Y N 27 
241 CAR CAQ  DOUB Y N 28 
241 CAR HAR  SING N N 29 
241 CAQ CBE  SING Y N 30 
241 CAQ HAQ  SING N N 31 
241 CBE CAT  DOUB Y N 32 
241 CBE OAX  SING N N 33 
241 OAX CBL  SING N N 34 
241 CBL FAG  SING N N 35 
241 CBL FAI  SING N N 36 
241 CBL FAH  SING N N 37 
241 CAT CBH  SING Y N 38 
241 CAT HAT  SING N N 39 
241 CBH CBG  SING Y N 40 
241 CBG CAU  SING N N 41 
241 CAU CBA  SING N N 42 
241 CAU HAU1 SING N N 43 
241 CAU HAU2 SING N N 44 
241 CBA CAK  DOUB Y N 45 
241 CBA CAS  SING Y N 46 
241 CAS CBD  DOUB Y N 47 
241 CAS HAS  SING N N 48 
241 CAK CAJ  SING Y N 49 
241 CAK HAK  SING N N 50 
241 CAJ CAL  DOUB Y N 51 
241 CAJ HAJ  SING N N 52 
241 CAL CBD  SING Y N 53 
241 CAL HAL  SING N N 54 
241 CBD OAW  SING N N 55 
241 OAW CBJ  SING N N 56 
241 CBJ CAC  SING N N 57 
241 CBJ CAY  SING N N 58 
241 CBJ HBJ  SING N N 59 
241 CAC HAC1 SING N N 60 
241 CAC HAC2 SING N N 61 
241 CAC HAC3 SING N N 62 
241 CAY OAF  DOUB N N 63 
241 CAY OAD  SING N N 64 
241 OAD HOAD 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 
241 SMILES           ACDLabs              10.04 O=C(O)C(Oc1cccc(c1)Cc3c2cc(OC(F)(F)F)ccc2n(c3C)C(=O)c4ccc(OC)cc4)C                                                                                                                            
241 InChI            InChI                1.02b InChI=1/C28H24F3NO6/c1-16-23(14-18-5-4-6-21(13-18)37-17(2)27(34)35)24-15-22(38-28(29,30)31)11-12-25(24)32(16)26(33)19-7-9-20(36-3)10-8-19/h4-13,15,17H,14H2,1-3H3,(H,34,35)/t17-/m0/s1/f/h34H 
241 InChIKey         InChI                1.02b OFCWBJAYEIROGZ-MBMVOSDVDB                                                                                                                                                                     
241 SMILES_CANONICAL CACTVS               3.341 COc1ccc(cc1)C(=O)n2c(C)c(Cc3cccc(O[C@@H](C)C(O)=O)c3)c4cc(OC(F)(F)F)ccc24                                                                                                                     
241 SMILES           CACTVS               3.341 COc1ccc(cc1)C(=O)n2c(C)c(Cc3cccc(O[CH](C)C(O)=O)c3)c4cc(OC(F)(F)F)ccc24                                                                                                                       
241 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 Cc1c(c2cc(ccc2n1C(=O)c3ccc(cc3)OC)OC(F)(F)F)Cc4cccc(c4)O[C@@H](C)C(=O)O                                                                                                                       
241 SMILES           "OpenEye OEToolkits" 1.5.0 Cc1c(c2cc(ccc2n1C(=O)c3ccc(cc3)OC)OC(F)(F)F)Cc4cccc(c4)OC(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 
241 "SYSTEMATIC NAME" ACDLabs              10.04 "(2S)-2-[3-({1-[(4-methoxyphenyl)carbonyl]-2-methyl-5-(trifluoromethoxy)-1H-indol-3-yl}methyl)phenoxy]propanoic acid" 
241 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2S)-2-[3-[[1-(4-methoxyphenyl)carbonyl-2-methyl-5-(trifluoromethoxy)indol-3-yl]methyl]phenoxy]propanoic acid"       
# 
