data_DRY # _chem_comp.id DRY _chem_comp.name "[(1-{3-[(6-BENZOYL-1-PROPYL-2-NAPHTHYL)OXY]PROPYL}-1H-INDOL-5-YL)OXY]ACETIC ACID" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C33 H31 N O5" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms "{1-[3-(6-BENZOYL-1-PROPYLNAPHTHALEN-2-YLOXY)PROPYL]-1H-INDOL-5-YLOXY}-ACETIC ACID" _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2006-08-09 _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 521.603 _chem_comp.one_letter_code ? _chem_comp.three_letter_code DRY _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details ? _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 PDBJ # # 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 DRY CAO CAO C 0 1 Y N N -32.877 7.942 44.021 -3.488 -1.053 2.642 CAO DRY 1 DRY CAR CAR C 0 1 Y N N -33.022 8.813 45.098 -3.798 -0.713 3.958 CAR DRY 2 DRY CAQ CAQ C 0 1 Y N N -33.865 8.472 46.153 -2.792 -0.676 4.924 CAQ DRY 3 DRY CAP CAP C 0 1 Y N N -34.563 7.262 46.134 -1.477 -0.978 4.573 CAP DRY 4 DRY CAS CAS C 0 1 Y N N -34.415 6.390 45.057 -1.167 -1.318 3.256 CAS DRY 5 DRY CAT CAT C 0 1 Y N N -33.575 6.729 43.995 -2.182 -1.345 2.328 CAT DRY 6 DRY CAU CAU C 0 1 N N N -33.369 5.771 42.814 -1.850 -1.709 0.917 CAU DRY 7 DRY OBH OBH O 0 1 N N N -32.220 5.353 42.603 -2.781 -1.727 0.100 OBH DRY 8 DRY CAV CAV C 0 1 Y N N -34.502 5.279 41.889 -0.497 -2.034 0.494 CAV DRY 9 DRY CBA CBA C 0 1 Y N N -35.824 5.101 42.303 -0.048 -3.354 0.545 CBA DRY 10 DRY CAW CAW C 0 1 Y N N -34.151 4.954 40.575 0.350 -1.027 0.039 CAW DRY 11 DRY CAZ CAZ C 0 1 Y N N -35.095 4.445 39.691 1.648 -1.337 -0.367 CAZ DRY 12 DRY CAY CAY C 0 1 Y N N -36.411 4.250 40.103 2.117 -2.660 -0.322 CAY DRY 13 DRY CBD CBD C 0 1 Y N N -37.331 3.705 39.192 3.421 -2.990 -0.727 CBD DRY 14 DRY CBE CBE C 0 1 N N N -36.921 3.328 37.747 4.370 -1.941 -1.224 CBE DRY 15 DRY CBF CBF C 0 1 N N N -36.953 4.617 36.819 5.196 -1.334 -0.084 CBF DRY 16 DRY CBG CBG C 0 1 N N N -36.835 4.177 35.352 6.181 -0.294 -0.594 CBG DRY 17 DRY CAX CAX C 0 1 Y N N -36.775 4.587 41.412 1.256 -3.684 0.140 CAX DRY 18 DRY CBB CBB C 0 1 Y N N -38.089 4.383 41.828 1.724 -5.007 0.185 CBB DRY 19 DRY CBC CBC C 0 1 Y N N -39.016 3.840 40.937 3.023 -5.317 -0.221 CBC DRY 20 DRY CAE CAE C 0 1 Y N N -38.646 3.503 39.635 3.869 -4.310 -0.676 CAE DRY 21 DRY OAD OAD O 0 1 N N N -39.539 2.962 38.751 5.134 -4.636 -1.067 OAD DRY 22 DRY CAC CAC C 0 1 N N N -40.920 3.186 39.118 5.978 -5.239 -0.089 CAC DRY 23 DRY CAB CAB C 0 1 N N N -41.776 3.339 37.849 7.425 -4.880 -0.404 CAB DRY 24 DRY CAA CAA C 0 1 N N N -42.159 4.804 37.603 7.890 -5.381 -1.771 CAA DRY 25 DRY NAM NAM N 0 1 Y N N -41.337 5.395 36.539 9.254 -4.994 -2.107 NAM DRY 26 DRY CAN CAN C 0 1 Y N N -40.792 4.718 35.528 10.354 -5.740 -1.803 CAN DRY 27 DRY CAF CAF C 0 1 Y N N -40.115 5.576 34.764 11.457 -5.064 -2.272 CAF DRY 28 DRY CAG CAG C 0 1 Y N N -40.238 6.796 35.292 11.001 -3.862 -2.882 CAG DRY 29 DRY CAL CAL C 0 1 Y N N -39.744 8.037 34.908 11.640 -2.783 -3.525 CAL DRY 30 DRY CAH CAH C 0 1 Y N N -41.029 6.682 36.439 9.609 -3.844 -2.763 CAH DRY 31 DRY CAK CAK C 0 1 Y N N -41.328 7.814 37.204 8.822 -2.798 -3.258 CAK DRY 32 DRY CAJ CAJ C 0 1 Y N N -40.835 9.059 36.817 9.479 -1.739 -3.892 CAJ DRY 33 DRY CAI CAI C 0 1 Y N N -40.042 9.173 35.672 10.866 -1.730 -4.025 CAI DRY 34 DRY OBI OBI O 0 1 N N N -39.561 10.393 35.300 11.478 -0.684 -4.648 OBI DRY 35 DRY CBJ CBJ C 0 1 N N N -38.373 10.254 34.467 12.696 -0.962 -5.335 CBJ DRY 36 DRY CBK CBK C 0 1 N N N -37.920 11.661 34.025 12.859 -0.012 -6.489 CBK DRY 37 DRY OBM OBM O 0 1 N N N -38.589 12.669 34.394 14.031 -0.249 -7.129 OBM DRY 38 DRY OBL OBL O 0 1 N N N -36.896 11.735 33.311 12.063 0.855 -6.818 OBL DRY 39 DRY HBM HBM H 0 1 N N N -38.191 13.458 34.046 14.163 0.359 -7.888 HBM DRY 40 DRY HBJ1 1HBJ H 0 0 N N N -37.570 9.767 35.040 13.523 -0.825 -4.633 HBJ1 DRY 41 DRY HBJ2 2HBJ H 0 0 N N N -38.601 9.637 33.585 12.674 -1.993 -5.696 HBJ2 DRY 42 DRY HAJ HAJ H 0 1 N N N -41.066 9.936 37.403 8.891 -0.913 -4.285 HAJ DRY 43 DRY HAK HAK H 0 1 N N N -41.938 7.724 38.091 7.742 -2.800 -3.157 HAK DRY 44 DRY HAN HAN H 0 1 N N N -40.883 3.656 35.357 10.269 -6.685 -1.283 HAN DRY 45 DRY HAF HAF H 0 1 N N N -39.562 5.327 33.871 12.481 -5.399 -2.184 HAF DRY 46 DRY HAL HAL H 0 1 N N N -39.132 8.125 34.023 12.722 -2.770 -3.632 HAL DRY 47 DRY HAA1 1HAA H 0 0 N N N -43.217 4.851 37.304 7.815 -6.473 -1.832 HAA1 DRY 48 DRY HAA2 2HAA H 0 0 N N N -41.990 5.370 38.531 7.242 -4.974 -2.558 HAA2 DRY 49 DRY HAB1 1HAB H 0 0 N N N -41.200 2.973 36.986 7.533 -3.788 -0.372 HAB1 DRY 50 DRY HAB2 2HAB H 0 0 N N N -42.700 2.757 37.982 8.076 -5.263 0.392 HAB2 DRY 51 DRY HAC1 1HAC H 0 0 N N N -41.286 2.330 39.704 5.681 -4.865 0.896 HAC1 DRY 52 DRY HAC2 2HAC H 0 0 N N N -40.993 4.104 39.719 5.829 -6.322 -0.121 HAC2 DRY 53 DRY HBC HBC H 0 1 N N N -40.034 3.679 41.260 3.366 -6.347 -0.179 HBC DRY 54 DRY HBB HBB H 0 1 N N N -38.388 4.643 42.833 1.080 -5.810 0.536 HBB DRY 55 DRY HBA HBA H 0 1 N N N -36.113 5.360 43.311 -0.719 -4.134 0.902 HBA DRY 56 DRY HAW HAW H 0 1 N N N -33.134 5.100 40.243 0.010 0.004 -0.004 HAW DRY 57 DRY HAZ HAZ H 0 1 N N N -34.807 4.199 38.680 2.278 -0.522 -0.716 HAZ DRY 58 DRY HBE1 1HBE H 0 0 N N N -35.903 2.911 37.755 5.047 -2.370 -1.978 HBE1 DRY 59 DRY HBE2 2HBE H 0 0 N N N -37.628 2.582 37.354 3.817 -1.142 -1.740 HBE2 DRY 60 DRY HBF1 1HBF H 0 0 N N N -37.899 5.157 36.968 4.531 -0.868 0.654 HBF1 DRY 61 DRY HBF2 2HBF H 0 0 N N N -36.116 5.282 37.077 5.748 -2.123 0.442 HBF2 DRY 62 DRY HBG1 1HBG H 0 0 N N N -36.807 5.065 34.703 6.884 -0.736 -1.307 HBG1 DRY 63 DRY HBG2 2HBG H 0 0 N N N -35.911 3.595 35.217 5.659 0.530 -1.090 HBG2 DRY 64 DRY HBG3 3HBG H 0 0 N N N -37.703 3.556 35.085 6.758 0.122 0.238 HBG3 DRY 65 DRY HAS HAS H 0 1 N N N -34.950 5.452 45.044 -0.138 -1.552 2.994 HAS DRY 66 DRY HAP HAP H 0 1 N N N -35.217 7.002 46.953 -0.693 -0.950 5.325 HAP DRY 67 DRY HAQ HAQ H 0 1 N N N -33.980 9.146 46.989 -3.033 -0.411 5.949 HAQ DRY 68 DRY HAR HAR H 0 1 N N N -32.483 9.749 45.115 -4.822 -0.477 4.232 HAR DRY 69 DRY HAO HAO H 0 1 N N N -32.223 8.204 43.202 -4.280 -1.079 1.897 HAO DRY 70 # # 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 DRY CAO CAR DOUB Y N 1 DRY CAO CAT SING Y N 2 DRY CAO HAO SING N N 3 DRY CAR CAQ SING Y N 4 DRY CAR HAR SING N N 5 DRY CAQ CAP DOUB Y N 6 DRY CAQ HAQ SING N N 7 DRY CAP CAS SING Y N 8 DRY CAP HAP SING N N 9 DRY CAS CAT DOUB Y N 10 DRY CAS HAS SING N N 11 DRY CAT CAU SING N N 12 DRY CAU CAV SING N N 13 DRY CAU OBH DOUB N N 14 DRY CAV CBA DOUB Y N 15 DRY CAV CAW SING Y N 16 DRY CBA CAX SING Y N 17 DRY CBA HBA SING N N 18 DRY CAW HAW SING N N 19 DRY CAW CAZ DOUB Y N 20 DRY CAZ HAZ SING N N 21 DRY CAZ CAY SING Y N 22 DRY CAY CAX DOUB Y N 23 DRY CAY CBD SING Y N 24 DRY CBD CAE DOUB Y N 25 DRY CBD CBE SING N N 26 DRY CBE HBE1 SING N N 27 DRY CBE HBE2 SING N N 28 DRY CBE CBF SING N N 29 DRY CBF HBF1 SING N N 30 DRY CBF HBF2 SING N N 31 DRY CBF CBG SING N N 32 DRY CBG HBG1 SING N N 33 DRY CBG HBG2 SING N N 34 DRY CBG HBG3 SING N N 35 DRY CAX CBB SING Y N 36 DRY CBB CBC DOUB Y N 37 DRY CBB HBB SING N N 38 DRY CBC CAE SING Y N 39 DRY CBC HBC SING N N 40 DRY CAE OAD SING N N 41 DRY OAD CAC SING N N 42 DRY CAC CAB SING N N 43 DRY CAC HAC1 SING N N 44 DRY CAC HAC2 SING N N 45 DRY CAB CAA SING N N 46 DRY CAB HAB1 SING N N 47 DRY CAB HAB2 SING N N 48 DRY CAA NAM SING N N 49 DRY CAA HAA1 SING N N 50 DRY CAA HAA2 SING N N 51 DRY NAM CAH SING Y N 52 DRY NAM CAN SING Y N 53 DRY CAN HAN SING N N 54 DRY CAN CAF DOUB Y N 55 DRY CAF HAF SING N N 56 DRY CAF CAG SING Y N 57 DRY CAG CAH DOUB Y N 58 DRY CAG CAL SING Y N 59 DRY CAL CAI DOUB Y N 60 DRY CAL HAL SING N N 61 DRY CAH CAK SING Y N 62 DRY CAK CAJ DOUB Y N 63 DRY CAK HAK SING N N 64 DRY CAJ CAI SING Y N 65 DRY CAJ HAJ SING N N 66 DRY CAI OBI SING N N 67 DRY OBI CBJ SING N N 68 DRY CBJ CBK SING N N 69 DRY CBJ HBJ1 SING N N 70 DRY CBJ HBJ2 SING N N 71 DRY CBK OBM SING N N 72 DRY CBK OBL DOUB N N 73 DRY OBM HBM SING N N 74 # # 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 DRY SMILES ACDLabs 10.04 "O=C(c1ccccc1)c5cc4ccc(OCCCn3c2ccc(OCC(=O)O)cc2cc3)c(c4cc5)CCC" DRY SMILES_CANONICAL CACTVS 3.341 "CCCc1c(OCCCn2ccc3cc(OCC(O)=O)ccc23)ccc4cc(ccc14)C(=O)c5ccccc5" DRY SMILES CACTVS 3.341 "CCCc1c(OCCCn2ccc3cc(OCC(O)=O)ccc23)ccc4cc(ccc14)C(=O)c5ccccc5" DRY SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "CCCc1c2ccc(cc2ccc1OCCCn3ccc4c3ccc(c4)OCC(=O)O)C(=O)c5ccccc5" DRY SMILES "OpenEye OEToolkits" 1.5.0 "CCCc1c2ccc(cc2ccc1OCCCn3ccc4c3ccc(c4)OCC(=O)O)C(=O)c5ccccc5" DRY InChI InChI 1.03 "InChI=1S/C33H31NO5/c1-2-7-29-28-13-10-26(33(37)23-8-4-3-5-9-23)20-24(28)11-15-31(29)38-19-6-17-34-18-16-25-21-27(12-14-30(25)34)39-22-32(35)36/h3-5,8-16,18,20-21H,2,6-7,17,19,22H2,1H3,(H,35,36)" DRY InChIKey InChI 1.03 CIJITCGUOBZSCP-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 DRY "SYSTEMATIC NAME" ACDLabs 10.04 "{[1-(3-{[6-(phenylcarbonyl)-1-propylnaphthalen-2-yl]oxy}propyl)-1H-indol-5-yl]oxy}acetic acid" DRY "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "2-[1-[3-[6-(phenylcarbonyl)-1-propyl-naphthalen-2-yl]oxypropyl]indol-5-yl]oxyethanoic 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 DRY "Create component" 2006-08-09 PDBJ DRY "Modify descriptor" 2011-06-04 RCSB DRY "Modify synonyms" 2021-03-01 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id DRY _pdbx_chem_comp_synonyms.name "{1-[3-(6-BENZOYL-1-PROPYLNAPHTHALEN-2-YLOXY)PROPYL]-1H-INDOL-5-YLOXY}-ACETIC ACID" _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##