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 2021-03-01 _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 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" 240 InChI InChI 1.03 "InChI=1S/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" 240 InChIKey InChI 1.03 BWTOBMCYVACNJZ-KRWDZBQOSA-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 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" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 240 "Create component" 2007-06-15 RCSB 240 "Modify descriptor" 2011-06-04 RCSB 240 "Modify synonyms" 2021-03-01 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id 240 _pdbx_chem_comp_synonyms.name MRL20 _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##