data_SFF # _chem_comp.id SFF _chem_comp.name "(4aS,8aR)-N-cyclohexyl-4a,5,6,7,8,8a-hexahydro-4,1,2-benzoxathiazin-3-amine 1,1-dioxide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C13 H22 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 2013-04-27 _chem_comp.pdbx_modified_date 2014-04-04 _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 286.390 _chem_comp.one_letter_code ? _chem_comp.three_letter_code SFF _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 4K1L _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 SFF C15 C15 C 0 1 N N N -9.682 0.867 39.927 -3.654 -1.193 0.927 C15 SFF 1 SFF C16 C16 C 0 1 N N N -10.703 1.960 40.353 -4.957 -0.405 0.779 C16 SFF 2 SFF C17 C17 C 0 1 N N N -10.365 2.530 41.742 -5.254 -0.185 -0.706 C17 SFF 3 SFF C18 C18 C 0 1 N N N -10.267 1.404 42.809 -4.108 0.601 -1.344 C18 SFF 4 SFF C19 C19 C 0 1 N N N -9.207 0.341 42.403 -2.805 -0.187 -1.197 C19 SFF 5 SFF C14 C14 C 0 1 N N N -9.497 -0.254 41.004 -2.507 -0.407 0.288 C14 SFF 6 SFF N13 N13 N 0 1 N N N -8.373 -1.111 40.583 -1.260 -1.162 0.429 N13 SFF 7 SFF C8 C8 C 0 1 N N N -8.549 -2.104 39.719 -0.054 -0.504 0.421 C8 SFF 8 SFF O7 O7 O 0 1 N N N -9.815 -2.475 39.334 1.033 -1.263 0.555 O7 SFF 9 SFF C3 C3 C 0 1 N N S -10.097 -3.248 38.234 2.276 -0.704 0.976 C3 SFF 10 SFF C2 C2 C 0 1 N N N -11.490 -3.108 37.626 3.378 -1.759 0.832 C2 SFF 11 SFF C1 C1 C 0 1 N N N -11.370 -1.923 36.658 3.424 -2.248 -0.617 C1 SFF 12 SFF C6 C6 C 0 1 N N N -10.149 -2.054 35.689 3.727 -1.071 -1.546 C6 SFF 13 SFF C5 C5 C 0 1 N N N -8.819 -2.573 36.307 2.640 -0.005 -1.394 C5 SFF 14 SFF C4 C4 C 0 1 N N R -9.012 -3.774 37.288 2.600 0.495 0.066 C4 SFF 15 SFF S10 S10 S 0 1 N N N -7.522 -4.072 38.326 1.264 1.716 0.250 S10 SFF 16 SFF O11 O11 O 0 1 N N N -7.786 -5.380 39.007 1.295 2.304 1.544 O11 SFF 17 SFF O12 O12 O 0 1 N N N -6.360 -4.093 37.384 1.150 2.516 -0.918 O12 SFF 18 SFF N9 N9 N 0 1 N N N -7.417 -2.841 39.352 -0.104 0.773 0.280 N9 SFF 19 SFF H1 H1 H 0 1 N N N -10.036 0.402 38.995 -3.442 -1.350 1.984 H1 SFF 20 SFF H2 H2 H 0 1 N N N -8.708 1.347 39.751 -3.755 -2.158 0.429 H2 SFF 21 SFF H3 H3 H 0 1 N N N -10.682 2.776 39.616 -5.774 -0.965 1.234 H3 SFF 22 SFF H4 H4 H 0 1 N N N -11.710 1.518 40.382 -4.857 0.560 1.276 H4 SFF 23 SFF H5 H5 H 0 1 N N N -9.401 3.056 41.688 -5.355 -1.149 -1.203 H5 SFF 24 SFF H6 H6 H 0 1 N N N -11.153 3.238 42.040 -6.183 0.377 -0.811 H6 SFF 25 SFF H7 H7 H 0 1 N N N -9.980 1.847 43.774 -4.319 0.758 -2.402 H7 SFF 26 SFF H8 H8 H 0 1 N N N -11.247 0.915 42.907 -4.007 1.566 -0.847 H8 SFF 27 SFF H9 H9 H 0 1 N N N -9.215 -0.472 43.144 -2.905 -1.151 -1.694 H9 SFF 28 SFF H10 H10 H 0 1 N N N -8.214 0.815 42.390 -1.987 0.373 -1.651 H10 SFF 29 SFF H11 H11 H 0 1 N N N -10.421 -0.849 41.055 -2.407 0.558 0.785 H11 SFF 30 SFF H12 H12 H 0 1 N N N -7.461 -0.941 40.955 -1.285 -2.126 0.529 H12 SFF 31 SFF H13 H13 H 0 1 N N N -10.279 -4.195 38.764 2.206 -0.377 2.014 H13 SFF 32 SFF H14 H14 H 0 1 N N N -12.236 -2.898 38.407 4.339 -1.319 1.098 H14 SFF 33 SFF H15 H15 H 0 1 N N N -11.772 -4.024 37.086 3.166 -2.599 1.493 H15 SFF 34 SFF H16 H16 H 0 1 N N N -11.256 -1.000 37.245 4.204 -3.002 -0.721 H16 SFF 35 SFF H17 H17 H 0 1 N N N -12.290 -1.864 36.058 2.461 -2.682 -0.884 H17 SFF 36 SFF H18 H18 H 0 1 N N N -9.953 -1.059 35.264 4.695 -0.643 -1.287 H18 SFF 37 SFF H19 H19 H 0 1 N N N -10.435 -2.747 34.884 3.750 -1.421 -2.579 H19 SFF 38 SFF H20 H20 H 0 1 N N N -8.158 -2.895 35.489 2.858 0.834 -2.055 H20 SFF 39 SFF H21 H21 H 0 1 N N N -8.346 -1.747 36.858 1.672 -0.432 -1.655 H21 SFF 40 SFF H22 H22 H 0 1 N N N -9.292 -4.706 36.776 3.562 0.926 0.342 H22 SFF 41 # 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 SFF C6 C5 SING N N 1 SFF C6 C1 SING N N 2 SFF C5 C4 SING N N 3 SFF C1 C2 SING N N 4 SFF C4 C3 SING N N 5 SFF C4 S10 SING N N 6 SFF O12 S10 DOUB N N 7 SFF C2 C3 SING N N 8 SFF C3 O7 SING N N 9 SFF S10 O11 DOUB N N 10 SFF S10 N9 SING N N 11 SFF O7 C8 SING N N 12 SFF N9 C8 DOUB N N 13 SFF C8 N13 SING N N 14 SFF C15 C16 SING N N 15 SFF C15 C14 SING N N 16 SFF C16 C17 SING N N 17 SFF N13 C14 SING N N 18 SFF C14 C19 SING N N 19 SFF C17 C18 SING N N 20 SFF C19 C18 SING N N 21 SFF C15 H1 SING N N 22 SFF C15 H2 SING N N 23 SFF C16 H3 SING N N 24 SFF C16 H4 SING N N 25 SFF C17 H5 SING N N 26 SFF C17 H6 SING N N 27 SFF C18 H7 SING N N 28 SFF C18 H8 SING N N 29 SFF C19 H9 SING N N 30 SFF C19 H10 SING N N 31 SFF C14 H11 SING N N 32 SFF N13 H12 SING N N 33 SFF C3 H13 SING N N 34 SFF C2 H14 SING N N 35 SFF C2 H15 SING N N 36 SFF C1 H16 SING N N 37 SFF C1 H17 SING N N 38 SFF C6 H18 SING N N 39 SFF C6 H19 SING N N 40 SFF C5 H20 SING N N 41 SFF C5 H21 SING N N 42 SFF C4 H22 SING N N 43 # 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 SFF SMILES ACDLabs 12.01 "O=S2(=O)N=C(OC1C2CCCC1)NC3CCCCC3" SFF InChI InChI 1.03 "InChI=1S/C13H22N2O3S/c16-19(17)12-9-5-4-8-11(12)18-13(15-19)14-10-6-2-1-3-7-10/h10-12H,1-9H2,(H,14,15)/t11-,12+/m0/s1" SFF InChIKey InChI 1.03 ZMDVQNCMHSXAPA-NWDGAFQWSA-N SFF SMILES_CANONICAL CACTVS 3.370 "O=[S]1(=O)N=C(NC2CCCCC2)O[C@H]3CCCC[C@@H]13" SFF SMILES CACTVS 3.370 "O=[S]1(=O)N=C(NC2CCCCC2)O[CH]3CCCC[CH]13" SFF SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "C1CCC(CC1)NC2=NS(=O)(=O)[C@@H]3CCCC[C@@H]3O2" SFF SMILES "OpenEye OEToolkits" 1.7.6 "C1CCC(CC1)NC2=NS(=O)(=O)C3CCCCC3O2" # 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 SFF "SYSTEMATIC NAME" ACDLabs 12.01 "(4aS,8aR)-N-cyclohexyl-4a,5,6,7,8,8a-hexahydro-4,1,2-benzoxathiazin-3-amine 1,1-dioxide" SFF "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "(4aS,8aR)-N-cyclohexyl-1,1-bis(oxidanylidene)-4a,5,6,7,8,8a-hexahydro-4,1$l^{6},2-benzoxathiazin-3-amine" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site SFF "Create component" 2013-04-27 RCSB SFF "Initial release" 2014-04-09 RCSB #