data_RDE # _chem_comp.id RDE _chem_comp.name "2-(3-AMINO-2,5,6-TRIMETHOXYPHENYL)ETHYL 5-CHLORO-2,4-DIHYDROXYBENZOATE" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C18 H20 Cl N O7" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2005-06-29 _chem_comp.pdbx_modified_date 2011-06-04 _chem_comp.pdbx_ambiguous_flag N _chem_comp.pdbx_release_status REL _chem_comp.pdbx_replaced_by ? _chem_comp.pdbx_replaces ? _chem_comp.formula_weight 397.807 _chem_comp.one_letter_code ? _chem_comp.three_letter_code RDE _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 RDE CAC CAC C 0 1 N N N 12.880 7.100 1.700 3.265 -0.779 -3.058 CAC RDE 1 RDE OAP OAP O 0 1 N N N 12.630 6.600 0.370 3.006 -1.410 -1.803 OAP RDE 2 RDE CBA CBA C 0 1 Y N N 12.480 5.240 0.280 3.561 -0.621 -0.843 CBA RDE 3 RDE CAW CAW C 0 1 Y N N 13.640 4.460 0.110 4.904 -0.769 -0.514 CAW RDE 4 RDE OAN OAN O 0 1 N N N 14.850 5.110 0.080 5.663 -1.698 -1.154 OAN RDE 5 RDE CAA CAA C 0 1 N N N 15.880 4.700 -0.840 6.980 -1.604 -0.607 CAA RDE 6 RDE CAJ CAJ C 0 1 Y N N 13.520 3.060 0.010 5.470 0.034 0.464 CAJ RDE 7 RDE CAS CAS C 0 1 Y N N 12.260 2.460 0.080 4.696 0.982 1.116 CAS RDE 8 RDE NAD NAD N 0 1 N N N 12.190 1.140 -0.020 5.268 1.795 2.105 NAD RDE 9 RDE CAZ CAZ C 0 1 Y N N 11.100 3.250 0.250 3.350 1.125 0.789 CAZ RDE 10 RDE OAO OAO O 0 1 N N N 9.880 2.630 0.300 2.589 2.055 1.429 OAO RDE 11 RDE CAB CAB C 0 1 N N N 9.480 2.170 1.610 2.746 3.281 0.712 CAB RDE 12 RDE CAY CAY C 0 1 Y N N 11.190 4.660 0.350 2.785 0.322 -0.187 CAY RDE 13 RDE CAM CAM C 0 1 N N N 9.930 5.530 0.500 1.329 0.477 -0.542 CAM RDE 14 RDE CAL CAL C 0 1 N N N 9.540 6.220 -0.810 0.481 -0.386 0.395 CAL RDE 15 RDE OAQ OAQ O 0 1 N N N 8.400 7.110 -0.680 -0.927 -0.154 0.125 OAQ RDE 16 RDE CAR CAR C 0 1 N N N 8.590 8.350 -0.120 -1.866 -0.811 0.834 CAR RDE 17 RDE OAE OAE O 0 1 N N N 9.680 8.710 0.320 -1.534 -1.597 1.700 OAE RDE 18 RDE CAX CAX C 0 1 Y N N 7.370 9.290 -0.040 -3.292 -0.576 0.560 CAX RDE 19 RDE CAK CAK C 0 1 Y N N 6.090 8.710 0.020 -3.677 0.328 -0.436 CAK RDE 20 RDE CAV CAV C 0 1 Y N N 4.960 9.540 0.100 -5.012 0.544 -0.689 CAV RDE 21 RDE CLAH CLAH CL 0 0 N N N 3.410 8.750 0.160 -5.488 1.666 -1.925 CLAH RDE 22 RDE CAT CAT C 0 1 Y N N 5.100 10.940 0.130 -5.984 -0.134 0.044 CAT RDE 23 RDE OAF OAF O 0 1 N N N 4.030 11.780 0.210 -7.298 0.084 -0.212 OAF RDE 24 RDE CAI CAI C 0 1 Y N N 6.380 11.530 0.080 -5.613 -1.032 1.033 CAI RDE 25 RDE CAU CAU C 0 1 Y N N 7.500 10.700 -0.010 -4.273 -1.263 1.294 CAU RDE 26 RDE OAG OAG O 0 1 N N N 8.720 11.310 -0.070 -3.909 -2.141 2.261 OAG RDE 27 RDE HAC1 1HAC H 0 0 N N N 12.059 7.767 2.001 2.765 -1.331 -3.853 HAC1 RDE 28 RDE HAC2 2HAC H 0 0 N N N 13.828 7.658 1.710 2.889 0.244 -3.034 HAC2 RDE 29 RDE HAC3 3HAC H 0 0 N N N 12.944 6.257 2.403 4.339 -0.767 -3.244 HAC3 RDE 30 RDE HAA1 1HAA H 0 0 N N N 16.297 3.735 -0.517 6.944 -1.806 0.463 HAA1 RDE 31 RDE HAA2 2HAA H 0 0 N N N 16.678 5.457 -0.858 7.628 -2.334 -1.093 HAA2 RDE 32 RDE HAA3 3HAA H 0 0 N N N 15.452 4.595 -1.848 7.373 -0.601 -0.775 HAA3 RDE 33 RDE HAJ1 1HAJ H 0 0 N N N 14.402 2.450 -0.121 6.514 -0.078 0.717 HAJ1 RDE 34 RDE HAD HAD H 0 1 N N N 12.988 0.730 0.422 4.726 2.458 2.561 HAD RDE 35 RDE HAC HAC H 0 1 N N N 12.172 0.879 -0.985 6.206 1.695 2.332 HAC RDE 36 RDE HAB1 1HAB H 0 0 N N N 8.515 2.625 1.879 3.804 3.537 0.656 HAB1 RDE 37 RDE HAB2 2HAB H 0 0 N N N 10.242 2.460 2.349 2.346 3.166 -0.296 HAB2 RDE 38 RDE HAB3 3HAB H 0 0 N N N 9.378 1.075 1.599 2.206 4.075 1.227 HAB3 RDE 39 RDE HAM1 1HAM H 0 0 N N N 10.146 6.312 1.242 1.039 1.522 -0.435 HAM1 RDE 40 RDE HAM2 2HAM H 0 0 N N N 9.097 4.886 0.818 1.170 0.159 -1.572 HAM2 RDE 41 RDE HAL1 1HAL H 0 0 N N N 9.257 5.431 -1.522 0.715 -1.438 0.231 HAL1 RDE 42 RDE HAL2 2HAL H 0 0 N N N 10.400 6.813 -1.154 0.701 -0.122 1.430 HAL2 RDE 43 RDE HAK1 1HAK H 0 0 N N N 5.977 7.636 0.005 -2.927 0.856 -1.006 HAK1 RDE 44 RDE HAA HAA H 0 1 N N N 3.848 11.975 1.122 -7.561 -0.555 -0.889 HAA RDE 45 RDE HAI1 1HAI H 0 0 N N N 6.492 12.604 0.111 -6.370 -1.555 1.598 HAI1 RDE 46 RDE HAB HAB H 0 1 N N N 8.959 11.452 -0.978 -3.830 -3.007 1.838 HAB RDE 47 # 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 RDE CAC OAP SING N N 1 RDE CAC HAC1 SING N N 2 RDE CAC HAC2 SING N N 3 RDE CAC HAC3 SING N N 4 RDE OAP CBA SING N N 5 RDE CBA CAW SING Y N 6 RDE CBA CAY DOUB Y N 7 RDE CAW OAN SING N N 8 RDE CAW CAJ DOUB Y N 9 RDE OAN CAA SING N N 10 RDE CAA HAA1 SING N N 11 RDE CAA HAA2 SING N N 12 RDE CAA HAA3 SING N N 13 RDE CAJ CAS SING Y N 14 RDE CAJ HAJ1 SING N N 15 RDE CAS NAD SING N N 16 RDE CAS CAZ DOUB Y N 17 RDE NAD HAD SING N N 18 RDE NAD HAC SING N N 19 RDE CAZ OAO SING N N 20 RDE CAZ CAY SING Y N 21 RDE OAO CAB SING N N 22 RDE CAB HAB1 SING N N 23 RDE CAB HAB2 SING N N 24 RDE CAB HAB3 SING N N 25 RDE CAY CAM SING N N 26 RDE CAM CAL SING N N 27 RDE CAM HAM1 SING N N 28 RDE CAM HAM2 SING N N 29 RDE CAL OAQ SING N N 30 RDE CAL HAL1 SING N N 31 RDE CAL HAL2 SING N N 32 RDE OAQ CAR SING N N 33 RDE CAR OAE DOUB N N 34 RDE CAR CAX SING N N 35 RDE CAX CAK SING Y N 36 RDE CAX CAU DOUB Y N 37 RDE CAK CAV DOUB Y N 38 RDE CAK HAK1 SING N N 39 RDE CAV CLAH SING N N 40 RDE CAV CAT SING Y N 41 RDE CAT OAF SING N N 42 RDE CAT CAI DOUB Y N 43 RDE OAF HAA SING N N 44 RDE CAI CAU SING Y N 45 RDE CAI HAI1 SING N N 46 RDE CAU OAG SING N N 47 RDE OAG HAB SING N N 48 # 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 RDE SMILES ACDLabs 10.04 "Clc1cc(c(O)cc1O)C(=O)OCCc2c(OC)c(N)cc(OC)c2OC" RDE SMILES_CANONICAL CACTVS 3.341 "COc1cc(N)c(OC)c(CCOC(=O)c2cc(Cl)c(O)cc2O)c1OC" RDE SMILES CACTVS 3.341 "COc1cc(N)c(OC)c(CCOC(=O)c2cc(Cl)c(O)cc2O)c1OC" RDE SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "COc1cc(c(c(c1OC)CCOC(=O)c2cc(c(cc2O)O)Cl)OC)N" RDE SMILES "OpenEye OEToolkits" 1.5.0 "COc1cc(c(c(c1OC)CCOC(=O)c2cc(c(cc2O)O)Cl)OC)N" RDE InChI InChI 1.03 "InChI=1S/C18H20ClNO7/c1-24-15-7-12(20)16(25-2)9(17(15)26-3)4-5-27-18(23)10-6-11(19)14(22)8-13(10)21/h6-8,21-22H,4-5,20H2,1-3H3" RDE InChIKey InChI 1.03 DFYGLJKFZQGYPA-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 RDE "SYSTEMATIC NAME" ACDLabs 10.04 "2-(3-amino-2,5,6-trimethoxyphenyl)ethyl 5-chloro-2,4-dihydroxybenzoate" RDE "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "2-(3-amino-2,5,6-trimethoxy-phenyl)ethyl 5-chloro-2,4-dihydroxy-benzoate" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site RDE "Create component" 2005-06-29 RCSB RDE "Modify descriptor" 2011-06-04 RCSB #