data_RHG # _chem_comp.id RHG _chem_comp.name "(3aR,8S,9aS)-2-[(trifluoromethyl)sulfonyl]decahydro-3a,8-epoxypyrrolo[3,4-c]azocine" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C10 H15 F3 N2 O3 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2020-02-12 _chem_comp.pdbx_modified_date 2020-04-03 _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 300.298 _chem_comp.one_letter_code ? _chem_comp.three_letter_code RHG _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details Corina _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 5QXN _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 RHG C10 C1 C 0 1 N N N 3.635 33.807 -0.774 4.681 -0.742 0.078 C10 RHG 1 RHG C13 C2 C 0 1 N N R 5.209 31.525 -1.693 1.648 -0.411 -0.333 C13 RHG 2 RHG C05 C3 C 0 1 N N N 4.890 29.160 -1.326 0.164 1.079 0.775 C05 RHG 3 RHG C06 C4 C 0 1 N N S 4.191 30.551 -1.313 1.285 0.098 1.143 C06 RHG 4 RHG C07 C5 C 0 1 N N N 3.146 30.682 -2.347 2.613 0.771 1.548 C07 RHG 5 RHG C08 C6 C 0 1 N N S 3.286 32.083 -2.731 3.222 1.252 0.252 C08 RHG 6 RHG C09 C7 C 0 1 N N N 2.703 33.012 -1.685 4.632 0.738 -0.160 C09 RHG 7 RHG C12 C8 C 0 1 N N N 5.546 32.391 -0.531 2.526 -1.594 0.068 C12 RHG 8 RHG C14 C9 C 0 1 N N N 6.422 30.778 -2.211 0.293 -0.603 -0.936 C14 RHG 9 RHG C16 C10 C 0 1 N N N 7.708 26.995 -1.405 -3.095 -0.560 0.451 C16 RHG 10 RHG F17 F1 F 0 1 N N N 7.920 25.745 -1.985 -4.472 -0.444 0.233 F17 RHG 11 RHG F18 F2 F 0 1 N N N 8.901 27.493 -0.888 -2.808 -0.267 1.789 F18 RHG 12 RHG F19 F3 F 0 1 N N N 6.794 26.892 -0.406 -2.685 -1.866 0.162 F19 RHG 13 RHG N04 N1 N 0 1 N N N 6.221 29.368 -1.919 -0.612 0.363 -0.268 N04 RHG 14 RHG N11 N2 N 0 1 N N N 4.531 33.126 0.166 3.758 -1.559 -0.687 N11 RHG 15 RHG O01 O1 O 0 1 N N N 6.280 27.389 -3.635 -2.330 0.211 -1.986 O01 RHG 16 RHG O03 O2 O 0 1 N N N 8.216 28.629 -3.498 -2.463 1.943 -0.224 O03 RHG 17 RHG O15 O3 O 0 1 N N N 4.688 32.311 -2.762 2.359 0.753 -0.784 O15 RHG 18 RHG S02 S1 S 0 1 N N N 7.117 28.103 -2.660 -2.212 0.603 -0.625 S02 RHG 19 RHG H1 H1 H 0 1 N N N 4.274 34.413 -1.432 5.693 -1.084 -0.138 H1 RHG 20 RHG H2 H2 H 0 1 N N N 2.995 34.469 -0.173 4.488 -0.918 1.137 H2 RHG 21 RHG H3 H3 H 0 1 N N N 4.310 28.449 -1.933 -0.462 1.285 1.643 H3 RHG 22 RHG H4 H4 H 0 1 N N N 4.987 28.773 -0.301 0.581 2.004 0.378 H4 RHG 23 RHG H5 H5 H 0 1 N N N 3.788 30.761 -0.311 0.963 -0.692 1.820 H5 RHG 24 RHG H6 H6 H 0 1 N N N 2.147 30.477 -1.936 2.422 1.614 2.213 H6 RHG 25 RHG H7 H7 H 0 1 N N N 3.337 30.012 -3.198 3.270 0.049 2.033 H7 RHG 26 RHG H8 H8 H 0 1 N N N 2.822 32.273 -3.710 3.209 2.342 0.225 H8 RHG 27 RHG H9 H9 H 0 1 N N N 2.080 33.744 -2.220 5.394 1.233 0.442 H9 RHG 28 RHG H10 H10 H 0 1 N N N 2.067 32.397 -1.032 4.805 0.947 -1.216 H10 RHG 29 RHG H11 H11 H 0 1 N N N 6.027 31.740 0.214 2.751 -1.535 1.132 H11 RHG 30 RHG H12 H12 H 0 1 N N N 6.273 33.132 -0.895 1.999 -2.524 -0.141 H12 RHG 31 RHG H13 H13 H 0 1 N N N 7.330 31.141 -1.707 0.329 -0.402 -2.007 H13 RHG 32 RHG H14 H14 H 0 1 N N N 6.520 30.927 -3.296 -0.053 -1.621 -0.759 H14 RHG 33 RHG H15 H15 H 0 1 N N N 4.967 33.807 0.754 3.608 -1.171 -1.607 H15 RHG 34 # # 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 RHG O01 S02 DOUB N N 1 RHG O03 S02 DOUB N N 2 RHG O15 C08 SING N N 3 RHG O15 C13 SING N N 4 RHG C08 C07 SING N N 5 RHG C08 C09 SING N N 6 RHG S02 N04 SING N N 7 RHG S02 C16 SING N N 8 RHG C07 C06 SING N N 9 RHG C14 N04 SING N N 10 RHG C14 C13 SING N N 11 RHG F17 C16 SING N N 12 RHG N04 C05 SING N N 13 RHG C13 C06 SING N N 14 RHG C13 C12 SING N N 15 RHG C09 C10 SING N N 16 RHG C16 F18 SING N N 17 RHG C16 F19 SING N N 18 RHG C05 C06 SING N N 19 RHG C10 N11 SING N N 20 RHG C12 N11 SING N N 21 RHG C10 H1 SING N N 22 RHG C10 H2 SING N N 23 RHG C05 H3 SING N N 24 RHG C05 H4 SING N N 25 RHG C06 H5 SING N N 26 RHG C07 H6 SING N N 27 RHG C07 H7 SING N N 28 RHG C08 H8 SING N N 29 RHG C09 H9 SING N N 30 RHG C09 H10 SING N N 31 RHG C12 H11 SING N N 32 RHG C12 H12 SING N N 33 RHG C14 H13 SING N N 34 RHG C14 H14 SING N N 35 RHG N11 H15 SING N N 36 # # 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 RHG SMILES ACDLabs 12.01 "C2NCC13C(CN(C1)S(C(F)(F)F)(=O)=O)CC(C2)O3" RHG InChI InChI 1.03 "InChI=1S/C10H15F3N2O3S/c11-10(12,13)19(16,17)15-4-7-3-8-1-2-14-5-9(7,6-15)18-8/h7-8,14H,1-6H2/t7-,8+,9+/m0/s1" RHG InChIKey InChI 1.03 SDCYRSFOCAJCPQ-DJLDLDEBSA-N RHG SMILES_CANONICAL CACTVS 3.385 "FC(F)(F)[S](=O)(=O)N1C[C@@H]2C[C@H]3CCNC[C@]2(C1)O3" RHG SMILES CACTVS 3.385 "FC(F)(F)[S](=O)(=O)N1C[CH]2C[CH]3CCNC[C]2(C1)O3" RHG SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "C1CNC[C@@]23CN(C[C@@H]2C[C@@H]1O3)S(=O)(=O)C(F)(F)F" RHG SMILES "OpenEye OEToolkits" 2.0.6 "C1CNCC23CN(CC2CC1O3)S(=O)(=O)C(F)(F)F" # # 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 RHG "SYSTEMATIC NAME" ACDLabs 12.01 "(3aR,8S,9aS)-2-[(trifluoromethyl)sulfonyl]decahydro-3a,8-epoxypyrrolo[3,4-c]azocine" RHG "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "(1~{R},5~{S},7~{S})-3-(trifluoromethylsulfonyl)-12-oxa-3,10-diazatricyclo[5.4.1.0^{1,5}]dodecane" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site RHG "Create component" 2020-02-12 RCSB RHG "Initial release" 2020-04-08 RCSB ##