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                    2008-10-14 
_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 InChI            InChI                1.02b InChI=1/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                1.02b DFYGLJKFZQGYPA-UHFFFAOYAI                                                                                                     
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                                                                                 
# 
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" 
# 
