data_DRD # _chem_comp.id DRD _chem_comp.name "2-[(1-{3-[(6-BENZOYL-1-PROPYL-2-NAPHTHYL)OXY]PROPYL}-1H-INDOL-4-YL)OXY]-2-METHYLPROPANOIC ACID" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C35 H35 N O5" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms "2-{1-[3-(6-BENZOYL-1-PROPYLNAPHTHALEN-2-YLOXY)PROPYL]-1H-INDOL-4-YLOXY}-2-METHYLPROPIONIC ACID" _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2006-08-04 _chem_comp.pdbx_modified_date 2020-06-17 _chem_comp.pdbx_ambiguous_flag ? _chem_comp.pdbx_release_status REL _chem_comp.pdbx_replaced_by ? _chem_comp.pdbx_replaces ? _chem_comp.formula_weight 549.656 _chem_comp.one_letter_code ? _chem_comp.three_letter_code DRD _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 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 DRD CAV CAV C 0 1 Y N N 33.767 -5.502 46.175 -4.254 -1.395 0.458 CAV DRD 1 DRD CAY CAY C 0 1 Y N N 34.189 -5.946 47.430 -5.334 -1.400 -0.424 CAY DRD 2 DRD CAX CAX C 0 1 Y N N 34.427 -7.306 47.607 -5.138 -1.727 -1.766 CAX DRD 3 DRD CAW CAW C 0 1 Y N N 34.236 -8.199 46.549 -3.861 -2.047 -2.226 CAW DRD 4 DRD CAZ CAZ C 0 1 Y N N 33.813 -7.749 45.304 -2.780 -2.041 -1.344 CAZ DRD 5 DRD CBA CBA C 0 1 Y N N 33.585 -6.388 45.104 -3.007 -1.715 -0.027 CBA DRD 6 DRD CBB CBB C 0 1 N N N 33.110 -5.856 43.729 -1.850 -1.709 0.917 CBB DRD 7 DRD OBO OBO O 0 1 N N N 31.917 -5.930 43.441 -2.080 -1.412 2.099 OBO DRD 8 DRD CBC CBC C 0 1 Y N N 34.080 -5.200 42.719 -0.497 -2.034 0.494 CBC DRD 9 DRD CBH CBH C 0 1 Y N N 35.444 -5.022 42.997 -0.048 -3.354 0.545 CBH DRD 10 DRD CBD CBD C 0 1 Y N N 33.572 -4.762 41.492 0.350 -1.027 0.039 CBD DRD 11 DRD CBG CBG C 0 1 Y N N 34.407 -4.160 40.553 1.648 -1.337 -0.367 CBG DRD 12 DRD CBF CBF C 0 1 Y N N 35.771 -3.965 40.807 2.117 -2.660 -0.322 CBF DRD 13 DRD CBK CBK C 0 1 Y N N 36.606 -3.349 39.836 3.421 -2.990 -0.727 CBK DRD 14 DRD CBL CBL C 0 1 N N N 36.074 -2.854 38.461 4.370 -1.941 -1.224 CBL DRD 15 DRD CBM CBM C 0 1 N N N 35.966 -4.005 37.442 4.266 -1.752 -2.742 CBM DRD 16 DRD CBN CBN C 0 1 N N N 35.431 -3.548 36.075 5.206 -0.666 -3.240 CBN DRD 17 DRD CBE CBE C 0 1 Y N N 36.281 -4.410 42.047 1.256 -3.684 0.140 CBE DRD 18 DRD CBI CBI C 0 1 Y N N 37.634 -4.243 42.340 1.724 -5.007 0.185 CBI DRD 19 DRD CBJ CBJ C 0 1 Y N N 38.471 -3.635 41.402 3.023 -5.317 -0.221 CBJ DRD 20 DRD CAE CAE C 0 1 Y N N 37.974 -3.196 40.164 3.869 -4.310 -0.676 CAE DRD 21 DRD OAD OAD O 0 1 N N N 38.852 -2.603 39.283 5.134 -4.636 -1.067 OAD DRD 22 DRD CAC CAC C 0 1 N N N 39.498 -3.528 38.342 5.260 -5.563 -2.143 CAC DRD 23 DRD CAB CAB C 0 1 N N N 40.923 -3.084 37.935 6.530 -5.239 -2.920 CAB DRD 24 DRD CAA CAA C 0 1 N N N 41.684 -4.151 37.121 6.782 -6.188 -4.092 CAA DRD 25 DRD NAT NAT N 0 1 Y N N 40.825 -5.077 36.309 5.692 -6.231 -5.059 NAT DRD 26 DRD CAU CAU C 0 1 Y N N 40.065 -4.767 35.242 4.642 -7.097 -4.984 CAU DRD 27 DRD CAM CAM C 0 1 Y N N 39.447 -5.866 34.788 3.820 -6.845 -6.058 CAM DRD 28 DRD CAN CAN C 0 1 Y N N 39.826 -6.888 35.564 4.400 -5.785 -6.809 CAN DRD 29 DRD CAO CAO C 0 1 Y N N 40.710 -6.383 36.532 5.579 -5.418 -6.156 CAO DRD 30 DRD CAR CAR C 0 1 Y N N 41.275 -7.224 37.490 6.414 -4.396 -6.622 CAR DRD 31 DRD CAQ CAQ C 0 1 Y N N 40.967 -8.574 37.487 6.031 -3.732 -7.791 CAQ DRD 32 DRD CAP CAP C 0 1 Y N N 40.090 -9.076 36.529 4.860 -4.077 -8.463 CAP DRD 33 DRD CAS CAS C 0 1 Y N N 39.506 -8.252 35.558 4.035 -5.101 -7.985 CAS DRD 34 DRD OAF OAF O 0 1 N N N 38.646 -8.716 34.586 2.891 -5.416 -8.668 OAF DRD 35 DRD CAG CAG C 0 1 N N N 38.190 -10.106 34.323 1.708 -4.718 -8.295 CAG DRD 36 DRD CAL CAL C 0 1 N N N 36.834 -10.275 35.010 0.519 -5.645 -8.529 CAL DRD 37 DRD CAK CAK C 0 1 N N N 39.125 -11.207 34.822 1.626 -3.445 -9.132 CAK DRD 38 DRD CAH CAH C 0 1 N N N 38.036 -10.248 32.752 1.873 -4.396 -6.815 CAH DRD 39 DRD OAJ OAJ O 0 1 N N N 38.586 -11.239 32.191 0.790 -3.780 -6.274 OAJ DRD 40 DRD OAI OAI O 0 1 N N N 37.383 -9.352 32.133 2.872 -4.658 -6.156 OAI DRD 41 DRD HAJ HAJ H 0 1 N N N 38.431 -11.199 31.255 0.856 -3.555 -5.323 HAJ DRD 42 DRD HAP HAP H 0 1 N N N 39.853 -10.130 36.535 4.589 -3.541 -9.370 HAP DRD 43 DRD HAQ HAQ H 0 1 N N N 41.404 -9.233 38.223 6.657 -2.933 -8.180 HAQ DRD 44 DRD HAR HAR H 0 1 N N N 41.950 -6.824 38.232 7.326 -4.124 -6.103 HAR DRD 45 DRD HAU HAU H 0 1 N N N 39.968 -3.780 34.815 4.560 -7.818 -4.181 HAU DRD 46 DRD HAM HAM H 0 1 N N N 38.768 -5.917 33.950 2.900 -7.369 -6.278 HAM DRD 47 DRD HAA1 1HAA H 0 0 N N N 42.352 -3.623 36.425 7.704 -5.919 -4.620 HAA1 DRD 48 DRD HAA2 2HAA H 0 0 N N N 42.205 -4.782 37.856 6.917 -7.212 -3.721 HAA2 DRD 49 DRD HAB1 1HAB H 0 0 N N N 40.838 -2.177 37.319 6.457 -4.214 -3.304 HAB1 DRD 50 DRD HAB2 2HAB H 0 0 N N N 41.490 -2.911 38.861 7.385 -5.236 -2.232 HAB2 DRD 51 DRD HAC1 1HAC H 0 0 N N N 39.568 -4.515 38.822 5.297 -6.572 -1.722 HAC1 DRD 52 DRD HAC2 2HAC H 0 0 N N N 38.886 -3.550 37.428 4.377 -5.473 -2.783 HAC2 DRD 53 DRD HBJ HBJ H 0 1 N N N 39.518 -3.500 41.632 3.366 -6.347 -0.179 HBJ DRD 54 DRD HBI HBI H 0 1 N N N 38.032 -4.581 43.285 1.080 -5.810 0.536 HBI DRD 55 DRD HBH HBH H 0 1 N N N 35.851 -5.355 43.940 -0.719 -4.134 0.902 HBH DRD 56 DRD HBD HBD H 0 1 N N N 32.523 -4.892 41.270 0.010 0.004 -0.004 HBD DRD 57 DRD HBG HBG H 0 1 N N N 33.994 -3.837 39.609 2.278 -0.522 -0.716 HBG DRD 58 DRD HBL1 1HBL H 0 0 N N N 35.075 -2.416 38.606 4.173 -0.982 -0.721 HBL1 DRD 59 DRD HBL2 2HBL H 0 0 N N N 36.782 -2.111 38.066 5.404 -2.210 -0.959 HBL2 DRD 60 DRD HBM1 1HBM H 0 0 N N N 36.969 -4.432 37.295 4.501 -2.693 -3.254 HBM1 DRD 61 DRD HBM2 2HBM H 0 0 N N N 35.255 -4.740 37.847 3.237 -1.490 -3.017 HBM2 DRD 62 DRD HBN1 1HBN H 0 0 N N N 34.338 -3.439 36.126 4.975 0.297 -2.773 HBN1 DRD 63 DRD HBN2 2HBN H 0 0 N N N 35.884 -2.581 35.809 6.248 -0.916 -3.015 HBN2 DRD 64 DRD HBN3 3HBN H 0 0 N N N 35.689 -4.297 35.312 5.111 -0.549 -4.324 HBN3 DRD 65 DRD HAZ HAZ H 0 1 N N N 33.662 -8.449 44.496 -1.789 -2.292 -1.713 HAZ DRD 66 DRD HAW HAW H 0 1 N N N 34.419 -9.252 46.701 -3.707 -2.300 -3.271 HAW DRD 67 DRD HAX HAX H 0 1 N N N 34.761 -7.673 48.566 -5.979 -1.731 -2.452 HAX DRD 68 DRD HAY HAY H 0 1 N N N 34.327 -5.250 48.244 -6.329 -1.151 -0.065 HAY DRD 69 DRD HAV HAV H 0 1 N N N 33.576 -4.450 46.026 -4.419 -1.139 1.502 HAV DRD 70 DRD HAL1 1HAL H 0 0 N N N 36.977 -10.316 36.100 -0.435 -5.161 -8.296 HAL1 DRD 71 DRD HAL2 2HAL H 0 0 N N N 36.186 -9.423 34.757 0.486 -5.983 -9.571 HAL2 DRD 72 DRD HAL3 3HAL H 0 0 N N N 36.363 -11.208 34.667 0.600 -6.545 -7.909 HAL3 DRD 73 DRD HAK1 1HAK H 0 0 N N N 39.350 -11.900 33.997 2.487 -2.795 -8.934 HAK1 DRD 74 DRD HAK2 2HAK H 0 0 N N N 40.060 -10.756 35.187 0.717 -2.872 -8.924 HAK2 DRD 75 DRD HAK3 3HAK H 0 0 N N N 38.639 -11.758 35.641 1.648 -3.678 -10.202 HAK3 DRD 76 # # 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 DRD CAV CAY SING Y N 1 DRD CAV CBA DOUB Y N 2 DRD CAV HAV SING N N 3 DRD CAY CAX DOUB Y N 4 DRD CAY HAY SING N N 5 DRD CAX CAW SING Y N 6 DRD CAX HAX SING N N 7 DRD CAW CAZ DOUB Y N 8 DRD CAW HAW SING N N 9 DRD CAZ CBA SING Y N 10 DRD CAZ HAZ SING N N 11 DRD CBA CBB SING N N 12 DRD CBB CBC SING N N 13 DRD CBB OBO DOUB N N 14 DRD CBC CBH DOUB Y N 15 DRD CBC CBD SING Y N 16 DRD CBH CBE SING Y N 17 DRD CBH HBH SING N N 18 DRD CBD HBD SING N N 19 DRD CBD CBG DOUB Y N 20 DRD CBG HBG SING N N 21 DRD CBG CBF SING Y N 22 DRD CBF CBE DOUB Y N 23 DRD CBF CBK SING Y N 24 DRD CBK CAE DOUB Y N 25 DRD CBK CBL SING N N 26 DRD CBL HBL1 SING N N 27 DRD CBL HBL2 SING N N 28 DRD CBL CBM SING N N 29 DRD CBM HBM1 SING N N 30 DRD CBM HBM2 SING N N 31 DRD CBM CBN SING N N 32 DRD CBN HBN1 SING N N 33 DRD CBN HBN2 SING N N 34 DRD CBN HBN3 SING N N 35 DRD CBE CBI SING Y N 36 DRD CBI CBJ DOUB Y N 37 DRD CBI HBI SING N N 38 DRD CBJ CAE SING Y N 39 DRD CBJ HBJ SING N N 40 DRD CAE OAD SING N N 41 DRD OAD CAC SING N N 42 DRD CAC CAB SING N N 43 DRD CAC HAC1 SING N N 44 DRD CAC HAC2 SING N N 45 DRD CAB CAA SING N N 46 DRD CAB HAB1 SING N N 47 DRD CAB HAB2 SING N N 48 DRD CAA NAT SING N N 49 DRD CAA HAA1 SING N N 50 DRD CAA HAA2 SING N N 51 DRD NAT CAO SING Y N 52 DRD NAT CAU SING Y N 53 DRD CAU HAU SING N N 54 DRD CAU CAM DOUB Y N 55 DRD CAM HAM SING N N 56 DRD CAM CAN SING Y N 57 DRD CAN CAS SING Y N 58 DRD CAN CAO DOUB Y N 59 DRD CAO CAR SING Y N 60 DRD CAR CAQ DOUB Y N 61 DRD CAR HAR SING N N 62 DRD CAQ CAP SING Y N 63 DRD CAQ HAQ SING N N 64 DRD CAP CAS DOUB Y N 65 DRD CAP HAP SING N N 66 DRD CAS OAF SING N N 67 DRD OAF CAG SING N N 68 DRD CAG CAH SING N N 69 DRD CAG CAL SING N N 70 DRD CAG CAK SING N N 71 DRD CAL HAL1 SING N N 72 DRD CAL HAL2 SING N N 73 DRD CAL HAL3 SING N N 74 DRD CAK HAK1 SING N N 75 DRD CAK HAK2 SING N N 76 DRD CAK HAK3 SING N N 77 DRD CAH OAJ SING N N 78 DRD CAH OAI DOUB N N 79 DRD OAJ HAJ SING N N 80 # # 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 DRD SMILES ACDLabs 10.04 "O=C(O)C(Oc1cccc2c1ccn2CCCOc5ccc4cc(C(=O)c3ccccc3)ccc4c5CCC)(C)C" DRD SMILES_CANONICAL CACTVS 3.341 "CCCc1c(OCCCn2ccc3c(OC(C)(C)C(O)=O)cccc23)ccc4cc(ccc14)C(=O)c5ccccc5" DRD SMILES CACTVS 3.341 "CCCc1c(OCCCn2ccc3c(OC(C)(C)C(O)=O)cccc23)ccc4cc(ccc14)C(=O)c5ccccc5" DRD SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "CCCc1c2ccc(cc2ccc1OCCCn3ccc4c3cccc4OC(C)(C)C(=O)O)C(=O)c5ccccc5" DRD SMILES "OpenEye OEToolkits" 1.5.0 "CCCc1c2ccc(cc2ccc1OCCCn3ccc4c3cccc4OC(C)(C)C(=O)O)C(=O)c5ccccc5" DRD InChI InChI 1.03 "InChI=1S/C35H35NO5/c1-4-10-28-27-17-15-26(33(37)24-11-6-5-7-12-24)23-25(27)16-18-31(28)40-22-9-20-36-21-19-29-30(36)13-8-14-32(29)41-35(2,3)34(38)39/h5-8,11-19,21,23H,4,9-10,20,22H2,1-3H3,(H,38,39)" DRD InChIKey InChI 1.03 PTLLEIWUBIYUFA-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 DRD "SYSTEMATIC NAME" ACDLabs 10.04 "2-methyl-2-{[1-(3-{[6-(phenylcarbonyl)-1-propylnaphthalen-2-yl]oxy}propyl)-1H-indol-4-yl]oxy}propanoic acid" DRD "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "2-methyl-2-[1-[3-[6-(phenylcarbonyl)-1-propyl-naphthalen-2-yl]oxypropyl]indol-4-yl]oxy-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 DRD "Create component" 2006-08-04 RCSB DRD "Modify descriptor" 2011-06-04 RCSB DRD "Modify synonyms" 2020-06-05 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id DRD _pdbx_chem_comp_synonyms.name "2-{1-[3-(6-BENZOYL-1-PROPYLNAPHTHALEN-2-YLOXY)PROPYL]-1H-INDOL-4-YLOXY}-2-METHYLPROPIONIC ACID" _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##