data_RDC
# 
_chem_comp.id                                    RDC 
_chem_comp.name                                  RADICICOL 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C18 H17 Cl O6" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         MONORDEN 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     1999-07-08 
_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                        364.777 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     RDC 
_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        1BGQ 
_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 
RDC C1   C1   C  0 1 N N N 18.469 -2.407 -5.876 -1.210 0.171  -0.407 C1   RDC 1  
RDC C2   C2   C  0 1 Y N N 18.510 -3.231 -4.624 -1.081 0.096  1.055  C2   RDC 2  
RDC C3   C3   C  0 1 Y N N 19.479 -4.316 -4.580 -2.189 -0.229 1.852  C3   RDC 3  
RDC C4   C4   C  0 1 Y N N 19.600 -5.156 -3.476 -2.051 -0.296 3.228  C4   RDC 4  
RDC C5   C5   C  0 1 Y N N 18.783 -4.960 -2.370 -0.820 -0.043 3.814  C5   RDC 5  
RDC C6   C6   C  0 1 Y N N 17.812 -3.900 -2.354 0.280  0.281  3.026  C6   RDC 6  
RDC C7   C7   C  0 1 Y N N 17.655 -3.025 -3.456 0.155  0.353  1.658  C7   RDC 7  
RDC C8   C8   C  0 1 N N N 16.589 -1.883 -3.401 1.343  0.709  0.804  C8   RDC 8  
RDC C9   C9   C  0 1 N N N 15.075 -2.234 -3.357 2.241  -0.489 0.652  C9   RDC 9  
RDC C10  C10  C  0 1 N N N 14.557 -3.415 -4.069 2.682  -0.886 -0.624 C10  RDC 10 
RDC C11  C11  C  0 1 N N N 14.644 -3.611 -5.381 2.214  -0.262 -1.735 C11  RDC 11 
RDC C12  C12  C  0 1 N N N 14.134 -4.786 -6.082 2.707  -0.646 -3.054 C12  RDC 12 
RDC C13  C13  C  0 1 N N N 14.212 -5.004 -7.396 2.138  -0.163 -4.161 C13  RDC 13 
RDC C14  C14  C  0 1 N N R 14.792 -4.224 -8.582 0.961  0.772  -4.067 C14  RDC 14 
RDC C15  C15  C  0 1 N N R 15.029 -2.810 -8.602 -0.417 0.154  -3.818 C15  RDC 15 
RDC C16  C16  C  0 1 N N N 16.473 -2.327 -8.700 -1.415 0.955  -2.981 C16  RDC 16 
RDC C17  C17  C  0 1 N N R 17.031 -1.434 -7.619 -2.504 0.018  -2.451 C17  RDC 17 
RDC C18  C18  C  0 1 N N N 16.203 -0.230 -7.208 -2.329 -1.370 -3.070 C18  RDC 18 
RDC O1   O1   O  0 1 N N N 17.250 -2.220 -6.382 -2.393 -0.077 -1.005 O1   RDC 19 
RDC O2   O2   O  0 1 N N N 19.491 -1.935 -6.409 -0.242 0.461  -1.083 O2   RDC 20 
RDC O3   O3   O  0 1 N N N 20.320 -4.584 -5.619 -3.392 -0.477 1.276  O3   RDC 21 
RDC O4   O4   O  0 1 N N N 18.870 -5.771 -1.258 -0.689 -0.111 5.164  O4   RDC 22 
RDC CL1  CL1  CL 0 0 N N N 16.865 -3.754 -0.932 1.816  0.596  3.772  CL1  RDC 23 
RDC O5   O5   O  0 1 N N N 14.311 -1.557 -2.719 2.587  -1.115 1.633  O5   RDC 24 
RDC O6   O6   O  0 1 N N N 14.203 -3.449 -9.565 -0.033 0.686  -5.088 O6   RDC 25 
RDC H4   H4   H  0 1 N N N 20.340 -5.973 -3.477 -2.902 -0.546 3.844  H4   RDC 26 
RDC H81  1H8  H  0 1 N N N 16.823 -1.223 -2.533 1.898  1.520  1.275  H81  RDC 27 
RDC H82  2H8  H  0 1 N N N 16.766 -1.193 -4.259 0.999  1.031  -0.178 H82  RDC 28 
RDC H10  H10  H  0 1 N N N 14.044 -4.249 -3.560 3.393  -1.694 -0.721 H10  RDC 29 
RDC H11  H11  H  0 1 N N N 15.150 -2.779 -5.899 1.475  0.519  -1.641 H11  RDC 30 
RDC H12  H12  H  0 1 N N N 13.627 -5.610 -5.553 3.544  -1.325 -3.137 H12  RDC 31 
RDC H13  H13  H  0 1 N N N 13.719 -5.983 -7.521 2.526  -0.444 -5.131 H13  RDC 32 
RDC H14  H14  H  0 1 N N N 15.376 -5.172 -8.626 1.162  1.747  -3.626 H14  RDC 33 
RDC H15  H15  H  0 1 N N N 14.864 -1.885 -8.000 -0.468 -0.929 -3.714 H15  RDC 34 
RDC H161 1H16 H  0 0 N N N 17.139 -3.214 -8.807 -1.871 1.728  -3.600 H161 RDC 35 
RDC H162 2H16 H  0 0 N N N 16.614 -1.824 -9.685 -0.896 1.419  -2.143 H162 RDC 36 
RDC H17  H17  H  0 1 N N N 17.959 -1.035 -8.090 -3.484 0.413  -2.715 H17  RDC 37 
RDC H181 1H18 H  0 0 N N N 16.615 0.429  -6.409 -1.412 -1.823 -2.692 H181 RDC 38 
RDC H182 2H18 H  0 0 N N N 15.971 0.383  -8.109 -3.180 -1.996 -2.804 H182 RDC 39 
RDC H183 3H18 H  0 0 N N N 15.181 -0.567 -6.916 -2.269 -1.279 -4.155 H183 RDC 40 
RDC HO3  HO3  H  0 1 N N N 20.952 -5.292 -5.590 -3.856 0.369  1.223  HO3  RDC 41 
RDC HO4  HO4  H  0 1 N N N 18.311 -5.636 -0.501 -0.878 0.772  5.508  HO4  RDC 42 
# 
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 
RDC C1  C2   SING N N 1  
RDC C1  O1   SING N N 2  
RDC C1  O2   DOUB N N 3  
RDC C2  C3   DOUB Y N 4  
RDC C2  C7   SING Y N 5  
RDC C3  C4   SING Y N 6  
RDC C3  O3   SING N N 7  
RDC C4  C5   DOUB Y N 8  
RDC C4  H4   SING N N 9  
RDC C5  C6   SING Y N 10 
RDC C5  O4   SING N N 11 
RDC C6  C7   DOUB Y N 12 
RDC C6  CL1  SING N N 13 
RDC C7  C8   SING N N 14 
RDC C8  C9   SING N N 15 
RDC C8  H81  SING N N 16 
RDC C8  H82  SING N N 17 
RDC C9  C10  SING N N 18 
RDC C9  O5   DOUB N N 19 
RDC C10 C11  DOUB N E 20 
RDC C10 H10  SING N N 21 
RDC C11 C12  SING N N 22 
RDC C11 H11  SING N N 23 
RDC C12 C13  DOUB N Z 24 
RDC C12 H12  SING N N 25 
RDC C13 C14  SING N N 26 
RDC C13 H13  SING N N 27 
RDC C14 C15  SING N N 28 
RDC C14 O6   SING N N 29 
RDC C14 H14  SING N N 30 
RDC C15 C16  SING N N 31 
RDC C15 O6   SING N N 32 
RDC C15 H15  SING N N 33 
RDC C16 C17  SING N N 34 
RDC C16 H161 SING N N 35 
RDC C16 H162 SING N N 36 
RDC C17 C18  SING N N 37 
RDC C17 O1   SING N N 38 
RDC C17 H17  SING N N 39 
RDC C18 H181 SING N N 40 
RDC C18 H182 SING N N 41 
RDC C18 H183 SING N N 42 
RDC O3  HO3  SING N N 43 
RDC O4  HO4  SING N N 44 
# 
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 
RDC SMILES           ACDLabs              10.04 O=C2C=CC=CC3OC3CC(OC(=O)c1c(O)cc(O)c(Cl)c1C2)C                                                                                                             
RDC InChI            InChI                1.02b InChI=1/C18H17ClO6/c1-9-6-15-14(25-15)5-3-2-4-10(20)7-11-16(18(23)24-9)12(21)8-13(22)17(11)19/h2-5,8-9,14-15,21-22H,6-7H2,1H3/b4-2+,5-3-/t9-,14-,15-/m1/s1 
RDC InChIKey         InChI                1.02b WYZWZEOGROVVHK-GTMNPGAYBX                                                                                                                                  
RDC SMILES_CANONICAL CACTVS               3.341 C[C@@H]1C[C@H]2O[C@@H]2\C=C/C=C/C(=O)Cc3c(Cl)c(O)cc(O)c3C(=O)O1                                                                                            
RDC SMILES           CACTVS               3.341 C[CH]1C[CH]2O[CH]2C=CC=CC(=O)Cc3c(Cl)c(O)cc(O)c3C(=O)O1                                                                                                    
RDC SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 C[C@@H]1C[C@@H]2[C@H](O2)\C=C/C=C/C(=O)Cc3c(c(cc(c3Cl)O)O)C(=O)O1                                                                                          
RDC SMILES           "OpenEye OEToolkits" 1.5.0 CC1CC2C(O2)C=CC=CC(=O)Cc3c(c(cc(c3Cl)O)O)C(=O)O1                                                                                                           
# 
_pdbx_chem_comp_identifier.comp_id           RDC 
_pdbx_chem_comp_identifier.type              "SYSTEMATIC NAME" 
_pdbx_chem_comp_identifier.program           ACDLabs 
_pdbx_chem_comp_identifier.program_version   10.04 
_pdbx_chem_comp_identifier.identifier        (1aR,2Z,4E,14R,15aR)-8-chloro-9,11-dihydroxy-14-methyl-1a,14,15,15a-tetrahydro-6H-oxireno[e][2]benzoxacyclotetradecine-6,12(7H)-dione 
# 
