data_95H # _chem_comp.id 95H _chem_comp.name ;~{N}-[(1~{R},2~{R})-1-[(2~{R},3~{R},4~{S},5~{R},6~{R})-6-methylsulfanyl-3,4,5-tris(oxidanyl)oxan-2-yl]-2-oxidanyl-propy l]-4-nitro-benzamide ; _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C16 H22 N2 O8 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms RB02 _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2017-04-23 _chem_comp.pdbx_modified_date 2020-06-17 _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 402.419 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 95H _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 5NRG _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site EBI # # 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 95H O17 O1 O 0 1 N N N 14.820 -77.495 -4.514 -2.359 -3.061 0.046 O17 95H 1 95H O14 O2 O 0 1 N N N 12.133 -83.720 -7.390 -2.695 3.302 1.105 O14 95H 2 95H C5 C1 C 0 1 N N R 10.592 -80.461 -6.570 -4.325 0.102 0.007 C5 95H 3 95H C8 C2 C 0 1 N N R 13.678 -78.280 -4.864 -1.079 -2.533 -0.307 C8 95H 4 95H O10 O3 O 0 1 N N N 13.572 -81.598 -7.790 -1.724 0.894 2.151 O10 95H 5 95H C4 C3 C 0 1 N N R 10.801 -81.804 -7.285 -4.198 1.443 0.734 C4 95H 6 95H C3 C4 C 0 1 N N S 11.889 -82.623 -6.579 -2.854 2.085 0.374 C3 95H 7 95H C2 C5 C 0 1 N N R 13.152 -81.741 -6.499 -1.724 1.116 0.740 C2 95H 8 95H C1 C6 C 0 1 N N R 12.828 -80.470 -5.728 -1.947 -0.213 0.013 C1 95H 9 95H C12 C7 C 0 1 N N N 16.269 -80.800 -4.724 1.558 -1.065 0.722 C12 95H 10 95H C18 C8 C 0 1 Y N N 17.136 -80.575 -3.610 2.882 -0.519 0.356 C18 95H 11 95H C19 C9 C 0 1 Y N N 18.283 -81.299 -3.374 4.024 -0.931 1.044 C19 95H 12 95H C20 C10 C 0 1 Y N N 18.970 -80.984 -2.202 5.257 -0.418 0.697 C20 95H 13 95H C21 C11 C 0 1 Y N N 18.452 -79.956 -1.349 5.362 0.504 -0.329 C21 95H 14 95H C22 C12 C 0 1 Y N N 17.309 -79.260 -1.637 4.234 0.918 -1.014 C22 95H 15 95H C23 C13 C 0 1 Y N N 16.661 -79.585 -2.784 2.996 0.407 -0.682 C23 95H 16 95H C25 C14 C 0 1 N N N 8.057 -80.368 -5.274 -4.769 -1.242 -2.454 C25 95H 17 95H C7 C15 C 0 1 N N R 14.083 -79.645 -5.448 -0.856 -1.205 0.419 C7 95H 18 95H C9 C16 C 0 1 N N N 12.749 -78.369 -3.671 0.012 -3.526 0.099 C9 95H 19 95H N13 N1 N 0 1 N N N 14.898 -80.329 -4.438 0.456 -0.664 0.056 N13 95H 20 95H N24 N2 N 1 1 N N N 19.084 -79.518 -0.042 6.688 1.051 -0.695 N24 95H 21 95H O11 O4 O 0 1 N N N 16.633 -81.328 -5.727 1.462 -1.875 1.623 O11 95H 22 95H O15 O5 O 0 1 N N N 9.622 -82.615 -7.271 -5.262 2.307 0.331 O15 95H 23 95H O26 O6 O 0 1 N N N 18.355 -79.073 0.829 6.784 1.863 -1.598 O26 95H 24 95H O27 O7 O -1 1 N N N 20.292 -79.618 0.061 7.683 0.689 -0.093 O27 95H 25 95H O6 O8 O 0 1 N N N 11.828 -79.762 -6.471 -3.227 -0.739 0.368 O6 95H 26 95H S16 S1 S 0 1 N N N 9.802 -80.568 -4.934 -4.310 0.381 -1.785 S16 95H 27 95H H1 H1 H 0 1 N N N 14.535 -76.662 -4.158 -2.466 -3.232 0.992 H1 95H 28 95H H2 H2 H 0 1 N N N 12.804 -84.264 -6.995 -3.381 3.960 0.927 H2 95H 29 95H H3 H3 H 0 1 N N N 9.894 -79.867 -7.179 -5.260 -0.379 0.293 H3 95H 30 95H H4 H4 H 0 1 N N N 13.131 -77.748 -5.656 -1.038 -2.369 -1.384 H4 95H 31 95H H5 H5 H 0 1 N N N 14.354 -81.060 -7.811 -1.592 1.696 2.675 H5 95H 32 95H H6 H6 H 0 1 N N N 11.118 -81.610 -8.320 -4.248 1.281 1.811 H6 95H 33 95H H7 H7 H 0 1 N N N 11.559 -82.908 -5.569 -2.824 2.294 -0.695 H7 95H 34 95H H8 H8 H 0 1 N N N 13.906 -82.298 -5.923 -0.768 1.542 0.437 H8 95H 35 95H H9 H9 H 0 1 N N N 12.403 -80.768 -4.758 -1.907 -0.049 -1.064 H9 95H 36 95H H10 H10 H 0 1 N N N 18.629 -82.063 -4.054 3.944 -1.651 1.845 H10 95H 37 95H H11 H11 H 0 1 N N N 19.878 -81.507 -1.941 6.142 -0.736 1.228 H11 95H 38 95H H12 H12 H 0 1 N N N 16.939 -78.486 -0.980 4.322 1.639 -1.813 H12 95H 39 95H H13 H13 H 0 1 N N N 15.758 -79.057 -3.052 2.116 0.727 -1.221 H13 95H 40 95H H14 H14 H 0 1 N N N 7.491 -80.419 -4.332 -5.754 -1.523 -2.082 H14 95H 41 95H H15 H15 H 0 1 N N N 7.886 -79.392 -5.752 -4.792 -1.192 -3.543 H15 95H 42 95H H16 H16 H 0 1 N N N 7.721 -81.170 -5.948 -4.036 -1.985 -2.140 H16 95H 43 95H H17 H17 H 0 1 N N N 14.652 -79.499 -6.378 -0.897 -1.369 1.496 H17 95H 44 95H H18 H18 H 0 1 N N N 12.509 -77.356 -3.316 -0.146 -4.472 -0.419 H18 95H 45 95H H19 H19 H 0 1 N N N 11.822 -78.883 -3.966 0.989 -3.124 -0.171 H19 95H 46 95H H20 H20 H 0 1 N N N 13.241 -78.933 -2.865 -0.028 -3.690 1.176 H20 95H 47 95H H21 H21 H 0 1 N N N 14.514 -80.481 -3.527 0.532 -0.018 -0.663 H21 95H 48 95H H22 H22 H 0 1 N N N 8.913 -82.151 -7.699 -6.144 1.963 0.528 H22 95H 49 # # 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 95H O10 C2 SING N N 1 95H O14 C3 SING N N 2 95H C4 O15 SING N N 3 95H C4 C3 SING N N 4 95H C4 C5 SING N N 5 95H C3 C2 SING N N 6 95H C5 O6 SING N N 7 95H C5 S16 SING N N 8 95H C2 C1 SING N N 9 95H O6 C1 SING N N 10 95H C1 C7 SING N N 11 95H O11 C12 DOUB N N 12 95H C7 C8 SING N N 13 95H C7 N13 SING N N 14 95H C25 S16 SING N N 15 95H C8 O17 SING N N 16 95H C8 C9 SING N N 17 95H C12 N13 SING N N 18 95H C12 C18 SING N N 19 95H C18 C19 DOUB Y N 20 95H C18 C23 SING Y N 21 95H C19 C20 SING Y N 22 95H C23 C22 DOUB Y N 23 95H C20 C21 DOUB Y N 24 95H C22 C21 SING Y N 25 95H C21 N24 SING N N 26 95H N24 O27 SING N N 27 95H N24 O26 DOUB N N 28 95H O17 H1 SING N N 29 95H O14 H2 SING N N 30 95H C5 H3 SING N N 31 95H C8 H4 SING N N 32 95H O10 H5 SING N N 33 95H C4 H6 SING N N 34 95H C3 H7 SING N N 35 95H C2 H8 SING N N 36 95H C1 H9 SING N N 37 95H C19 H10 SING N N 38 95H C20 H11 SING N N 39 95H C22 H12 SING N N 40 95H C23 H13 SING N N 41 95H C25 H14 SING N N 42 95H C25 H15 SING N N 43 95H C25 H16 SING N N 44 95H C7 H17 SING N N 45 95H C9 H18 SING N N 46 95H C9 H19 SING N N 47 95H C9 H20 SING N N 48 95H N13 H21 SING N N 49 95H O15 H22 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 95H InChI InChI 1.03 "InChI=1S/C16H22N2O8S/c1-7(19)10(14-12(21)11(20)13(22)16(26-14)27-2)17-15(23)8-3-5-9(6-4-8)18(24)25/h3-7,10-14,16,19-22H,1-2H3,(H,17,23)/t7-,10-,11+,12-,13-,14-,16-/m1/s1" 95H InChIKey InChI 1.03 KAMQPAUJKUPLQE-CVTPPLIDSA-N 95H SMILES_CANONICAL CACTVS 3.385 "CS[C@H]1O[C@@H]([C@H](O)[C@H](O)[C@H]1O)[C@H](NC(=O)c2ccc(cc2)[N+]([O-])=O)[C@@H](C)O" 95H SMILES CACTVS 3.385 "CS[CH]1O[CH]([CH](O)[CH](O)[CH]1O)[CH](NC(=O)c2ccc(cc2)[N+]([O-])=O)[CH](C)O" 95H SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "C[C@H]([C@H]([C@@H]1[C@@H]([C@@H]([C@H]([C@H](O1)SC)O)O)O)NC(=O)c2ccc(cc2)[N+](=O)[O-])O" 95H SMILES "OpenEye OEToolkits" 2.0.6 "CC(C(C1C(C(C(C(O1)SC)O)O)O)NC(=O)c2ccc(cc2)[N+](=O)[O-])O" # _pdbx_chem_comp_identifier.comp_id 95H _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program "OpenEye OEToolkits" _pdbx_chem_comp_identifier.program_version 2.0.6 _pdbx_chem_comp_identifier.identifier "~{N}-[(1~{R},2~{R})-1-[(2~{R},3~{R},4~{S},5~{R},6~{R})-6-methylsulfanyl-3,4,5-tris(oxidanyl)oxan-2-yl]-2-oxidanyl-propyl]-4-nitro-benzamide" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 95H "Create component" 2017-04-23 EBI 95H "Initial release" 2017-08-09 RCSB 95H "Modify synonyms" 2020-06-05 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id 95H _pdbx_chem_comp_synonyms.name RB02 _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##