data_O60 # _chem_comp.id O60 _chem_comp.name "decane-1,10-diyl disulfamate" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C10 H24 N2 O6 S2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms "1,10-decanediol disulfamate" _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2009-07-20 _chem_comp.pdbx_modified_date 2021-03-13 _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 332.437 _chem_comp.one_letter_code ? _chem_comp.three_letter_code O60 _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 3IBN _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site PDBJ # # 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 O60 C1 C1 C 0 1 N N N -4.946 1.805 14.460 5.636 -0.181 0.049 C1 O60 1 O60 N1 N1 N 0 1 N N N -5.318 -0.546 16.085 8.346 -0.594 -1.483 N1 O60 2 O60 O1 O1 O 0 1 N N N -7.137 1.047 16.442 7.958 -1.158 0.888 O1 O60 3 O60 S1 S1 S 0 1 N N N -5.762 0.838 16.708 8.106 -0.019 0.051 S1 O60 4 O60 C2 C2 C 0 1 N N N -4.315 3.027 13.913 4.347 0.643 0.058 C2 O60 5 O60 N2 N2 N 0 1 N N N -2.074 12.543 10.555 -8.346 0.626 -1.470 N2 O60 6 O60 O2 O2 O 0 1 N N N -5.289 0.899 18.046 9.095 0.979 0.265 O2 O60 7 O60 S2 S2 S 0 1 N N N -2.470 13.147 11.969 -8.106 0.018 0.052 S2 O60 8 O60 C3 C3 C 0 1 N N N -5.107 4.279 14.152 3.140 -0.297 0.048 C3 O60 9 O60 O3 O3 O 0 1 N N N -4.999 1.951 15.913 6.763 0.697 0.059 O3 O60 10 O60 C4 C4 C 0 1 N N N -4.474 5.507 13.558 1.851 0.528 0.057 C4 O60 11 O60 O4 O4 O 0 1 N N N -2.455 11.955 12.993 -6.763 -0.698 0.044 O4 O60 12 O60 C5 C5 C 0 1 N N N -3.160 5.879 14.179 0.644 -0.413 0.047 C5 O60 13 O60 O5 O5 O 0 1 N N N -1.445 14.045 12.387 -7.958 1.138 0.913 O5 O60 14 O60 C6 C6 C 0 1 N N N -2.519 7.042 13.544 -0.644 0.412 0.056 C6 O60 15 O60 O6 O6 O 0 1 N N N -3.821 13.598 11.907 -9.095 -0.985 0.243 O6 O60 16 O60 C7 C7 C 0 1 N N N -1.288 7.511 14.261 -1.851 -0.529 0.046 C7 O60 17 O60 C8 C8 C 0 1 N N N -0.714 8.790 13.714 -3.140 0.296 0.055 C8 O60 18 O60 C9 C9 C 0 1 N N N -1.616 9.972 13.896 -4.347 -0.645 0.044 C9 O60 19 O60 C10 C10 C 0 1 N N N -1.273 11.107 13.028 -5.636 0.180 0.054 C10 O60 20 O60 H1 H1 H 0 1 N N N -5.962 1.689 14.054 5.665 -0.819 0.933 H1 O60 21 O60 H1A H1A H 0 1 N N N -4.353 0.919 14.190 5.665 -0.800 -0.847 H1A O60 22 O60 HN1 HN1 H 0 1 N N N -4.347 -0.699 16.270 7.678 -0.439 -2.169 HN1 O60 23 O60 HN1A HN1A H 0 0 N N N -5.855 -1.283 16.494 9.155 -1.086 -1.696 HN1A O60 24 O60 H2 H2 H 0 1 N N N -3.333 3.148 14.395 4.318 1.262 0.955 H2 O60 25 O60 H2A H2A H 0 1 N N N -4.205 2.896 12.826 4.318 1.282 -0.825 H2A O60 26 O60 HN2 HN2 H 0 1 N N N -2.071 13.271 9.870 -7.678 0.486 -2.159 HN2 O60 27 O60 HN2A HN2A H 0 0 N N N -1.163 12.134 10.611 -9.155 1.123 -1.671 HN2A O60 28 O60 H3 H3 H 0 1 N N N -6.100 4.150 13.696 3.169 -0.916 -0.849 H3 O60 29 O60 H3A H3A H 0 1 N N N -5.194 4.428 15.238 3.169 -0.935 0.931 H3A O60 30 O60 H4 H4 H 0 1 N N N -4.302 5.317 12.488 1.822 1.146 0.954 H4 O60 31 O60 H4A H4A H 0 1 N N N -5.167 6.349 13.701 1.822 1.166 -0.826 H4A O60 32 O60 H5 H5 H 0 1 N N N -3.337 6.121 15.237 0.674 -1.032 -0.850 H5 O60 33 O60 H5A H5A H 0 1 N N N -2.481 5.019 14.084 0.674 -1.051 0.930 H5A O60 34 O60 H6 H6 H 0 1 N N N -2.233 6.759 12.520 -0.674 1.031 0.953 H6 O60 35 O60 H6A H6A H 0 1 N N N -3.244 7.869 13.531 -0.674 1.050 -0.827 H6A O60 36 O60 H7 H7 H 0 1 N N N -1.552 7.680 15.315 -1.822 -1.148 -0.851 H7 O60 37 O60 H7A H7A H 0 1 N N N -0.521 6.727 14.169 -1.822 -1.167 0.929 H7A O60 38 O60 H8 H8 H 0 1 N N N 0.231 8.995 14.239 -3.169 0.914 0.951 H8 O60 39 O60 H8A H8A H 0 1 N N N -0.539 8.655 12.637 -3.169 0.934 -0.828 H8A O60 40 O60 H9 H9 H 0 1 N N N -2.644 9.659 13.661 -4.318 -1.263 -0.852 H9 O60 41 O60 H9A H9A H 0 1 N N N -1.540 10.304 14.942 -4.318 -1.283 0.928 H9A O60 42 O60 H10 H10 H 0 1 N N N -1.015 10.758 12.017 -5.665 0.818 -0.830 H10 O60 43 O60 H10A H10A H 0 0 N N N -0.411 11.658 13.432 -5.665 0.799 0.950 H10A O60 44 # # 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 O60 C1 C2 SING N N 1 O60 C1 O3 SING N N 2 O60 N1 S1 SING N N 3 O60 O1 S1 DOUB N N 4 O60 S1 O2 DOUB N N 5 O60 S1 O3 SING N N 6 O60 C2 C3 SING N N 7 O60 N2 S2 SING N N 8 O60 S2 O4 SING N N 9 O60 S2 O5 DOUB N N 10 O60 S2 O6 DOUB N N 11 O60 C3 C4 SING N N 12 O60 C4 C5 SING N N 13 O60 O4 C10 SING N N 14 O60 C5 C6 SING N N 15 O60 C6 C7 SING N N 16 O60 C7 C8 SING N N 17 O60 C8 C9 SING N N 18 O60 C9 C10 SING N N 19 O60 C1 H1 SING N N 20 O60 C1 H1A SING N N 21 O60 N1 HN1 SING N N 22 O60 N1 HN1A SING N N 23 O60 C2 H2 SING N N 24 O60 C2 H2A SING N N 25 O60 N2 HN2 SING N N 26 O60 N2 HN2A SING N N 27 O60 C3 H3 SING N N 28 O60 C3 H3A SING N N 29 O60 C4 H4 SING N N 30 O60 C4 H4A SING N N 31 O60 C5 H5 SING N N 32 O60 C5 H5A SING N N 33 O60 C6 H6 SING N N 34 O60 C6 H6A SING N N 35 O60 C7 H7 SING N N 36 O60 C7 H7A SING N N 37 O60 C8 H8 SING N N 38 O60 C8 H8A SING N N 39 O60 C9 H9 SING N N 40 O60 C9 H9A SING N N 41 O60 C10 H10 SING N N 42 O60 C10 H10A 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 O60 SMILES ACDLabs 11.02 "O=S(=O)(OCCCCCCCCCCOS(=O)(=O)N)N" O60 SMILES_CANONICAL CACTVS 3.352 "N[S](=O)(=O)OCCCCCCCCCCO[S](N)(=O)=O" O60 SMILES CACTVS 3.352 "N[S](=O)(=O)OCCCCCCCCCCO[S](N)(=O)=O" O60 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "C(CCCCCOS(=O)(=O)N)CCCCOS(=O)(=O)N" O60 SMILES "OpenEye OEToolkits" 1.7.0 "C(CCCCCOS(=O)(=O)N)CCCCOS(=O)(=O)N" O60 InChI InChI 1.03 "InChI=1S/C10H24N2O6S2/c11-19(13,14)17-9-7-5-3-1-2-4-6-8-10-18-20(12,15)16/h1-10H2,(H2,11,13,14)(H2,12,15,16)" O60 InChIKey InChI 1.03 XPDWKENHTJHZSC-UHFFFAOYSA-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 O60 "SYSTEMATIC NAME" ACDLabs 11.02 "decane-1,10-diyl disulfamate" O60 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.6.1 "10-sulfamoyloxydecyl sulfamate" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site O60 "Create component" 2009-07-20 PDBJ O60 "Modify descriptor" 2011-06-04 RCSB O60 "Modify synonyms" 2021-03-13 RCSB # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id O60 _pdbx_chem_comp_synonyms.name "1,10-decanediol disulfamate" _pdbx_chem_comp_synonyms.provenance PDB _pdbx_chem_comp_synonyms.type ? ##