data_O48 # _chem_comp.id O48 _chem_comp.name "decyl sulfamate" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C10 H23 N O3 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms "n-decyl sulfamate" _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2009-07-20 _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 237.360 _chem_comp.one_letter_code ? _chem_comp.three_letter_code O48 _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 3IBU _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 O48 C1 C1 C 0 1 N N N -4.668 1.902 14.586 2.398 -0.174 0.076 C1 O48 1 O48 N1 N1 N 0 1 N N N -5.398 -0.497 16.245 5.118 -0.787 -1.368 N1 O48 2 O48 O1 O1 O 0 1 N N N -7.144 1.223 16.402 4.708 -1.049 1.051 O1 O48 3 O48 S1 S1 S 0 1 N N N -5.802 0.937 16.763 4.869 -0.024 0.080 S1 O48 4 O48 C2 C2 C 0 1 N N N -5.478 2.997 13.915 1.113 0.650 -0.029 C2 O48 5 O48 O2 O2 O 0 1 N N N -5.429 1.041 18.129 5.861 0.989 0.176 O2 O48 6 O48 C3 C3 C 0 1 N N N -5.130 4.416 14.347 -0.098 -0.278 0.067 C3 O48 7 O48 O3 O3 O 0 1 N N N -4.887 1.995 16.029 3.530 0.693 -0.013 O3 O48 8 O48 C4 C4 C 0 1 N N N -3.839 4.964 13.783 -1.383 0.546 -0.038 C4 O48 9 O48 C5 C5 C 0 1 N N N -3.537 6.360 14.265 -2.595 -0.383 0.058 C5 O48 10 O48 C6 C6 C 0 1 N N N -2.224 6.906 13.789 -3.879 0.442 -0.047 C6 O48 11 O48 C7 C7 C 0 1 N N N -1.907 8.276 14.335 -5.091 -0.487 0.049 C7 O48 12 O48 C8 C8 C 0 1 N N N -0.501 8.721 14.040 -6.376 0.338 -0.056 C8 O48 13 O48 C9 C9 C 0 1 N N N -0.268 10.204 14.197 -7.587 -0.591 0.040 C9 O48 14 O48 C10 C10 C 0 1 N N N 0.165 10.627 15.567 -8.872 0.233 -0.065 C10 O48 15 O48 H1 H1 H 0 1 N N N -4.993 0.917 14.220 2.416 -0.698 1.033 H1 O48 16 O48 H1A H1A H 0 1 N N N -3.600 2.033 14.359 2.431 -0.900 -0.736 H1A O48 17 O48 HN1 HN1 H 0 1 N N N -4.452 -0.691 16.503 5.223 -1.751 -1.397 HN1 O48 18 O48 HN1A HN1A H 0 0 N N N -6.002 -1.181 16.654 5.160 -0.270 -2.188 HN1A O48 19 O48 H2 H2 H 0 1 N N N -5.301 2.926 12.832 1.080 1.376 0.784 H2 O48 20 O48 H2A H2A H 0 1 N N N -6.537 2.825 14.158 1.095 1.174 -0.985 H2A O48 21 O48 H3 H3 H 0 1 N N N -5.945 5.075 14.012 -0.065 -1.005 -0.745 H3 O48 22 O48 H3A H3A H 0 1 N N N -5.041 4.417 15.443 -0.080 -0.802 1.023 H3A O48 23 O48 H4 H4 H 0 1 N N N -3.016 4.304 14.095 -1.416 1.272 0.774 H4 O48 24 O48 H4A H4A H 0 1 N N N -3.921 4.986 12.686 -1.401 1.069 -0.994 H4A O48 25 O48 H5 H5 H 0 1 N N N -4.333 7.024 13.897 -2.562 -1.109 -0.754 H5 O48 26 O48 H5A H5A H 0 1 N N N -3.517 6.341 15.365 -2.576 -0.906 1.014 H5A O48 27 O48 H6 H6 H 0 1 N N N -1.430 6.217 14.111 -3.912 1.168 0.765 H6 O48 28 O48 H6A H6A H 0 1 N N N -2.259 6.975 12.692 -3.898 0.965 -1.003 H6A O48 29 O48 H7 H7 H 0 1 N N N -2.600 8.998 13.878 -5.058 -1.213 -0.763 H7 O48 30 O48 H7A H7A H 0 1 N N N -2.038 8.250 15.427 -5.073 -1.010 1.005 H7A O48 31 O48 H8 H8 H 0 1 N N N 0.171 8.199 14.737 -6.409 1.064 0.756 H8 O48 32 O48 H8A H8A H 0 1 N N N -0.275 8.453 12.997 -6.394 0.861 -1.012 H8A O48 33 O48 H9 H9 H 0 1 N N N 0.522 10.497 13.490 -7.554 -1.317 -0.772 H9 O48 34 O48 H9A H9A H 0 1 N N N -1.213 10.718 13.970 -7.569 -1.115 0.996 H9A O48 35 O48 H10 H10 H 0 1 N N N 0.310 11.717 15.586 -9.735 -0.428 0.003 H10 O48 36 O48 H10A H10A H 0 0 N N N -0.608 10.347 16.298 -8.905 0.959 0.747 H10A O48 37 O48 H10B H10B H 0 0 N N N 1.111 10.127 15.823 -8.890 0.757 -1.021 H10B O48 38 # # 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 O48 C1 C2 SING N N 1 O48 C1 O3 SING N N 2 O48 N1 S1 SING N N 3 O48 O1 S1 DOUB N N 4 O48 S1 O2 DOUB N N 5 O48 S1 O3 SING N N 6 O48 C2 C3 SING N N 7 O48 C3 C4 SING N N 8 O48 C4 C5 SING N N 9 O48 C5 C6 SING N N 10 O48 C6 C7 SING N N 11 O48 C7 C8 SING N N 12 O48 C8 C9 SING N N 13 O48 C9 C10 SING N N 14 O48 C1 H1 SING N N 15 O48 C1 H1A SING N N 16 O48 N1 HN1 SING N N 17 O48 N1 HN1A SING N N 18 O48 C2 H2 SING N N 19 O48 C2 H2A SING N N 20 O48 C3 H3 SING N N 21 O48 C3 H3A SING N N 22 O48 C4 H4 SING N N 23 O48 C4 H4A SING N N 24 O48 C5 H5 SING N N 25 O48 C5 H5A SING N N 26 O48 C6 H6 SING N N 27 O48 C6 H6A SING N N 28 O48 C7 H7 SING N N 29 O48 C7 H7A SING N N 30 O48 C8 H8 SING N N 31 O48 C8 H8A SING N N 32 O48 C9 H9 SING N N 33 O48 C9 H9A SING N N 34 O48 C10 H10 SING N N 35 O48 C10 H10A SING N N 36 O48 C10 H10B SING N N 37 # # 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 O48 SMILES ACDLabs 11.02 "O=S(=O)(OCCCCCCCCCC)N" O48 SMILES_CANONICAL CACTVS 3.352 "CCCCCCCCCCO[S](N)(=O)=O" O48 SMILES CACTVS 3.352 "CCCCCCCCCCO[S](N)(=O)=O" O48 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "CCCCCCCCCCOS(=O)(=O)N" O48 SMILES "OpenEye OEToolkits" 1.7.0 "CCCCCCCCCCOS(=O)(=O)N" O48 InChI InChI 1.03 "InChI=1S/C10H23NO3S/c1-2-3-4-5-6-7-8-9-10-14-15(11,12)13/h2-10H2,1H3,(H2,11,12,13)" O48 InChIKey InChI 1.03 JBKMRMOTMJVNML-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 O48 "SYSTEMATIC NAME" ACDLabs 11.02 "decyl sulfamate" O48 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.6.1 "decyl 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 O48 "Create component" 2009-07-20 PDBJ O48 "Modify descriptor" 2011-06-04 RCSB O48 "Modify synonyms" 2020-06-05 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id O48 _pdbx_chem_comp_synonyms.name "n-decyl sulfamate" _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##