data_RDI # _chem_comp.id RDI _chem_comp.name RADICICOL _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C18 H23 Cl O6" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2003-09-10 _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 370.825 _chem_comp.one_letter_code ? _chem_comp.three_letter_code RDI _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 1QY8 _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 RDI C1 C1 C 0 1 N N N 19.310 -20.950 54.733 0.099 -0.749 -1.219 C1 RDI 1 RDI C2 C2 C 0 1 N N S 18.065 -20.532 55.421 -1.177 -0.888 -0.440 C2 RDI 2 RDI C3 C3 C 0 1 N N N 17.142 -21.603 55.822 -2.336 -1.103 -1.390 C3 RDI 3 RDI C4 C4 C 0 1 N N N 15.886 -21.324 56.455 -3.728 -1.188 -0.776 C4 RDI 4 RDI C5 C5 C 0 1 N N N 15.532 -19.975 56.725 -3.868 0.066 0.078 C5 RDI 5 RDI C6 C6 C 0 1 N N S 16.439 -18.892 56.375 -2.761 0.311 1.085 C6 RDI 6 RDI C7 C7 C 0 1 N N R 17.704 -19.144 55.719 -1.423 0.403 0.349 C7 RDI 7 RDI C8 C8 C 0 1 N N N 18.637 -17.951 55.347 -1.437 1.601 -0.598 C8 RDI 8 RDI C9 C9 C 0 1 N N N 18.075 -16.753 54.506 -0.440 2.631 -0.130 C9 RDI 9 RDI C10 C10 C 0 1 N N N 17.199 -16.974 53.334 0.966 2.638 -0.672 C10 RDI 10 RDI C11 C11 C 0 1 N N N 17.327 -18.001 52.517 1.901 1.950 0.325 C11 RDI 11 RDI C12 C12 C 0 1 N N N 16.509 -18.292 51.372 3.350 2.353 0.035 C12 RDI 12 RDI C13 C13 C 0 1 N N N 16.689 -19.341 50.564 4.296 1.298 0.612 C13 RDI 13 RDI C14 C14 C 0 1 N N R 17.676 -20.533 50.464 4.114 -0.019 -0.147 C14 RDI 14 RDI C15 C15 C 0 1 N N R 19.128 -20.489 50.415 3.972 -1.302 0.663 C15 RDI 15 RDI C16 C16 C 0 1 N N N 19.983 -21.268 51.416 3.123 -2.441 0.091 C16 RDI 16 RDI C17 C17 C 0 1 N N R 20.561 -20.642 52.656 1.629 -2.110 0.191 C17 RDI 17 RDI C18 C18 C 0 1 N N N 21.362 -19.361 52.550 1.322 -1.562 1.584 C18 RDI 18 RDI O1 O1 O 0 1 N N N 19.447 -20.378 53.552 1.286 -1.165 -0.833 O1 RDI 19 RDI O2 O2 O 0 1 N N N 20.105 -21.756 55.195 0.036 -0.206 -2.308 O2 RDI 20 RDI O3 O3 O 0 1 N N N 17.422 -22.909 55.611 -2.172 -1.204 -2.580 O3 RDI 21 RDI O4 O4 O 0 1 N N N 14.329 -19.648 57.317 -4.805 0.816 -0.036 O4 RDI 22 RDI CL1 CL1 CL 0 0 N N N 15.961 -17.302 56.784 -2.709 -1.052 2.264 CL1 RDI 23 RDI O5 O5 O 0 1 N N N 18.294 -15.636 54.859 -0.773 3.459 0.685 O5 RDI 24 RDI O6 O6 O 0 1 N N N 18.350 -21.018 49.367 5.171 -0.979 -0.046 O6 RDI 25 RDI H2 H2 H 0 1 N N N 18.595 -19.569 55.234 -1.124 -1.733 0.243 H2 RDI 26 RDI H41 1H4 H 0 1 N N N 15.071 -21.795 55.857 -3.809 -2.076 -0.152 H41 RDI 27 RDI H42 2H4 H 0 1 N N N 15.825 -21.906 57.403 -4.485 -1.199 -1.558 H42 RDI 28 RDI H6 H6 H 0 1 N N N 17.224 -19.209 55.650 -2.948 1.244 1.615 H6 RDI 29 RDI H7 H7 H 0 1 N N N 18.709 -18.855 55.331 -0.622 0.531 1.079 H7 RDI 30 RDI H81 1H8 H 0 1 N N N 19.083 -17.545 56.284 -2.434 2.049 -0.597 H81 RDI 31 RDI H82 2H8 H 0 1 N N N 19.537 -18.355 54.828 -1.193 1.291 -1.611 H82 RDI 32 RDI H101 1H10 H 0 0 N N N 16.146 -16.972 53.702 1.293 3.665 -0.824 H101 RDI 33 RDI H102 2H10 H 0 0 N N N 17.237 -16.049 52.712 0.992 2.104 -1.623 H102 RDI 34 RDI H111 1H11 H 0 0 N N N 18.379 -17.976 52.149 1.801 0.868 0.227 H111 RDI 35 RDI H112 2H11 H 0 0 N N N 17.300 -18.913 53.157 1.639 2.249 1.340 H112 RDI 36 RDI H121 1H12 H 0 0 N N N 15.453 -18.333 51.728 3.556 3.317 0.498 H121 RDI 37 RDI H122 2H12 H 0 0 N N N 16.514 -17.381 50.728 3.501 2.424 -1.040 H122 RDI 38 RDI H131 1H13 H 0 0 N N N 15.693 -19.843 50.582 4.068 1.147 1.665 H131 RDI 39 RDI H132 2H13 H 0 0 N N N 16.765 -18.869 49.556 5.326 1.640 0.509 H132 RDI 40 RDI H14 H14 H 0 1 N N N 16.903 -20.937 51.158 3.573 0.051 -1.089 H14 RDI 41 RDI H15 H15 H 0 1 N N N 19.947 -19.733 50.461 4.012 -1.233 1.752 H15 RDI 42 RDI H161 1H16 H 0 0 N N N 19.395 -22.160 51.734 3.326 -3.361 0.639 H161 RDI 43 RDI H162 2H16 H 0 0 N N N 20.825 -21.728 50.849 3.383 -2.588 -0.961 H162 RDI 44 RDI H17 H17 H 0 1 N N N 21.318 -21.386 52.994 1.055 -3.030 0.037 H17 RDI 45 RDI H181 1H18 H 0 0 N N N 21.790 -18.897 53.469 1.889 -0.646 1.747 H181 RDI 46 RDI H182 2H18 H 0 0 N N N 22.186 -19.519 51.816 0.256 -1.348 1.663 H182 RDI 47 RDI H183 3H18 H 0 0 N N N 20.741 -18.598 52.025 1.601 -2.301 2.335 H183 RDI 48 # 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 RDI C1 C2 SING N N 1 RDI C1 O1 SING N N 2 RDI C1 O2 DOUB N N 3 RDI C2 C3 SING N N 4 RDI C2 C7 SING N N 5 RDI C2 H2 SING N N 6 RDI C3 C4 SING N N 7 RDI C3 O3 DOUB N N 8 RDI C4 C5 SING N N 9 RDI C4 H41 SING N N 10 RDI C4 H42 SING N N 11 RDI C5 C6 SING N N 12 RDI C5 O4 DOUB N N 13 RDI C6 C7 SING N N 14 RDI C6 CL1 SING N N 15 RDI C6 H6 SING N N 16 RDI C7 C8 SING N N 17 RDI C7 H7 SING N N 18 RDI C8 C9 SING N N 19 RDI C8 H81 SING N N 20 RDI C8 H82 SING N N 21 RDI C9 C10 SING N N 22 RDI C9 O5 DOUB N N 23 RDI C10 C11 SING N N 24 RDI C10 H101 SING N N 25 RDI C10 H102 SING N N 26 RDI C11 C12 SING N N 27 RDI C11 H111 SING N N 28 RDI C11 H112 SING N N 29 RDI C12 C13 SING N N 30 RDI C12 H121 SING N N 31 RDI C12 H122 SING N N 32 RDI C13 C14 SING N N 33 RDI C13 H131 SING N N 34 RDI C13 H132 SING N N 35 RDI C14 C15 SING N N 36 RDI C14 O6 SING N N 37 RDI C14 H14 SING N N 38 RDI C15 C16 SING N N 39 RDI C15 O6 SING N N 40 RDI C15 H15 SING N N 41 RDI C16 C17 SING N N 42 RDI C16 H161 SING N N 43 RDI C16 H162 SING N N 44 RDI C17 C18 SING N N 45 RDI C17 O1 SING N N 46 RDI C17 H17 SING N N 47 RDI C18 H181 SING N N 48 RDI C18 H182 SING N N 49 RDI C18 H183 SING N N 50 # 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 RDI SMILES ACDLabs 10.04 "O=C2CC(=O)C(Cl)C3CC(=O)CCCCC1OC1CC(OC(=O)C23)C" RDI SMILES_CANONICAL CACTVS 3.341 "C[C@@H]1C[C@H]2O[C@@H]2CCCCC(=O)C[C@H]3[C@H](Cl)C(=O)CC(=O)[C@H]3C(=O)O1" RDI SMILES CACTVS 3.341 "C[CH]1C[CH]2O[CH]2CCCCC(=O)C[CH]3[CH](Cl)C(=O)CC(=O)[CH]3C(=O)O1" RDI SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "C[C@@H]1C[C@@H]2[C@H](O2)CCCCC(=O)CC3C(C(=O)CC(=O)C3Cl)C(=O)O1" RDI SMILES "OpenEye OEToolkits" 1.5.0 "CC1CC2C(O2)CCCCC(=O)CC3C(C(=O)CC(=O)C3Cl)C(=O)O1" RDI InChI InChI 1.03 "InChI=1S/C18H23ClO6/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/h9,11,14-17H,2-8H2,1H3/t9-,11-,14-,15-,16?,17+/m1/s1" RDI InChIKey InChI 1.03 AECPBJMOGBFQDN-NIODCRKGSA-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 RDI "SYSTEMATIC NAME" ACDLabs 10.04 "(1aR,7aR,8S,11aS,14R,15aR)-8-chloro-14-methyloctahydro-2H-oxireno[e][2]benzoxacyclotetradecine-6,9,11,12(3H,7H,8H,10H)-tetrone" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site RDI "Create component" 2003-09-10 RCSB RDI "Modify descriptor" 2011-06-04 RCSB #