data_DSC # _chem_comp.id DSC _chem_comp.name "DODECANESULFONATE ION" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C12 H25 O3 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge -1 _chem_comp.pdbx_initial_date 1999-07-08 _chem_comp.pdbx_modified_date 2011-06-04 _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 249.390 _chem_comp.one_letter_code ? _chem_comp.three_letter_code DSC _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details ? _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 1LPN _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 DSC S S S 0 1 N N N 66.263 53.645 -16.248 -5.636 -0.131 -0.001 S DSC 1 DSC O1S O1S O 0 1 N N N 66.060 52.854 -15.086 -6.787 0.760 0.008 O1S DSC 2 DSC O2S O2S O 0 1 N N N 67.571 54.142 -16.489 -5.667 -0.981 1.178 O2S DSC 3 DSC O3S O3S O -1 1 N Y N 65.826 52.821 -17.431 -5.667 -0.956 -1.199 O3S DSC 4 DSC C1 C1 C 0 1 N N N 65.035 54.976 -16.254 -4.114 0.856 0.009 C1 DSC 5 DSC C2 C2 C 0 1 N N N 65.134 55.898 -17.459 -2.902 -0.077 -0.001 C2 DSC 6 DSC C3 C3 C 0 1 N N N 64.145 57.038 -17.293 -1.618 0.755 0.008 C3 DSC 7 DSC C4 C4 C 0 1 N N N 63.793 57.662 -18.602 -0.405 -0.178 -0.002 C4 DSC 8 DSC C5 C5 C 0 1 N N N 62.782 58.750 -18.401 0.879 0.654 0.007 C5 DSC 9 DSC C6 C6 C 0 1 N N N 62.499 59.455 -19.690 2.091 -0.279 -0.003 C6 DSC 10 DSC C7 C7 C 0 1 N N N 61.426 60.486 -19.486 3.375 0.553 0.006 C7 DSC 11 DSC C8 C8 C 0 1 N N N 60.096 59.856 -19.170 4.588 -0.380 -0.004 C8 DSC 12 DSC C9 C9 C 0 1 N N N 59.021 60.917 -19.220 5.872 0.452 0.005 C9 DSC 13 DSC C10 C10 C 0 1 N N N 57.655 60.336 -18.950 7.084 -0.481 -0.005 C10 DSC 14 DSC C11 C11 C 0 1 N N N 57.411 60.169 -17.484 8.368 0.351 0.004 C11 DSC 15 DSC C12 C12 C 0 1 N N N 57.166 61.548 -16.890 9.581 -0.582 -0.006 C12 DSC 16 DSC H11 1H1 H 0 1 N N N 64.004 54.559 -16.161 -4.089 1.475 0.906 H11 DSC 17 DSC H12 2H1 H 0 1 N N N 65.086 55.561 -15.306 -4.089 1.494 -0.874 H12 DSC 18 DSC H21 1H2 H 0 1 N N N 66.174 56.260 -17.631 -2.927 -0.696 -0.898 H21 DSC 19 DSC H22 2H2 H 0 1 N N N 64.996 55.353 -18.422 -2.927 -0.716 0.882 H22 DSC 20 DSC H31 1H3 H 0 1 N N N 63.233 56.707 -16.742 -1.592 1.374 0.905 H31 DSC 21 DSC H32 2H3 H 0 1 N N N 64.520 57.798 -16.568 -1.592 1.393 -0.875 H32 DSC 22 DSC H41 1H4 H 0 1 N N N 64.695 58.027 -19.145 -0.431 -0.797 -0.899 H41 DSC 23 DSC H42 2H4 H 0 1 N N N 63.448 56.905 -19.345 -0.431 -0.817 0.881 H42 DSC 24 DSC H51 1H5 H 0 1 N N N 61.849 58.364 -17.927 0.904 1.273 0.904 H51 DSC 25 DSC H52 2H5 H 0 1 N N N 63.094 59.461 -17.601 0.904 1.292 -0.876 H52 DSC 26 DSC H61 1H6 H 0 1 N N N 63.421 59.894 -20.137 2.066 -0.898 -0.900 H61 DSC 27 DSC H62 2H6 H 0 1 N N N 62.244 58.742 -20.509 2.066 -0.918 0.880 H62 DSC 28 DSC H71 1H7 H 0 1 N N N 61.719 61.227 -18.706 3.401 1.172 0.903 H71 DSC 29 DSC H72 2H7 H 0 1 N N N 61.351 61.172 -20.361 3.401 1.191 -0.877 H72 DSC 30 DSC H81 1H8 H 0 1 N N N 59.868 58.990 -19.835 4.562 -0.999 -0.901 H81 DSC 31 DSC H82 2H8 H 0 1 N N N 60.106 59.308 -18.198 4.562 -1.019 0.879 H82 DSC 32 DSC H91 1H9 H 0 1 N N N 59.248 61.760 -18.527 5.897 1.071 0.902 H91 DSC 33 DSC H92 2H9 H 0 1 N N N 59.043 61.474 -20.185 5.897 1.090 -0.878 H92 DSC 34 DSC H101 1H10 H 0 0 N N N 56.851 60.941 -19.431 7.059 -1.100 -0.902 H101 DSC 35 DSC H102 2H10 H 0 0 N N N 57.502 59.378 -19.500 7.059 -1.120 0.878 H102 DSC 36 DSC H111 1H11 H 0 0 N N N 56.587 59.450 -17.262 8.393 0.970 0.901 H111 DSC 37 DSC H112 2H11 H 0 0 N N N 58.232 59.617 -16.969 8.393 0.989 -0.879 H112 DSC 38 DSC H121 1H12 H 0 0 N N N 56.984 61.423 -15.797 10.495 0.011 0.000 H121 DSC 39 DSC H122 2H12 H 0 0 N N N 57.989 62.266 -17.111 9.555 -1.220 0.877 H122 DSC 40 DSC H123 3H12 H 0 0 N N N 56.345 62.100 -17.404 9.555 -1.201 -0.903 H123 DSC 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 DSC S O1S DOUB N N 1 DSC S O2S DOUB N N 2 DSC S O3S SING N N 3 DSC S C1 SING N N 4 DSC C1 C2 SING N N 5 DSC C1 H11 SING N N 6 DSC C1 H12 SING N N 7 DSC C2 C3 SING N N 8 DSC C2 H21 SING N N 9 DSC C2 H22 SING N N 10 DSC C3 C4 SING N N 11 DSC C3 H31 SING N N 12 DSC C3 H32 SING N N 13 DSC C4 C5 SING N N 14 DSC C4 H41 SING N N 15 DSC C4 H42 SING N N 16 DSC C5 C6 SING N N 17 DSC C5 H51 SING N N 18 DSC C5 H52 SING N N 19 DSC C6 C7 SING N N 20 DSC C6 H61 SING N N 21 DSC C6 H62 SING N N 22 DSC C7 C8 SING N N 23 DSC C7 H71 SING N N 24 DSC C7 H72 SING N N 25 DSC C8 C9 SING N N 26 DSC C8 H81 SING N N 27 DSC C8 H82 SING N N 28 DSC C9 C10 SING N N 29 DSC C9 H91 SING N N 30 DSC C9 H92 SING N N 31 DSC C10 C11 SING N N 32 DSC C10 H101 SING N N 33 DSC C10 H102 SING N N 34 DSC C11 C12 SING N N 35 DSC C11 H111 SING N N 36 DSC C11 H112 SING N N 37 DSC C12 H121 SING N N 38 DSC C12 H122 SING N N 39 DSC C12 H123 SING N N 40 # 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 DSC SMILES ACDLabs 10.04 "O=S(=O)([O-])CCCCCCCCCCCC" DSC SMILES_CANONICAL CACTVS 3.341 "CCCCCCCCCCCC[S]([O-])(=O)=O" DSC SMILES CACTVS 3.341 "CCCCCCCCCCCC[S]([O-])(=O)=O" DSC SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "CCCCCCCCCCCCS(=O)(=O)[O-]" DSC SMILES "OpenEye OEToolkits" 1.5.0 "CCCCCCCCCCCCS(=O)(=O)[O-]" DSC InChI InChI 1.03 "InChI=1S/C12H26O3S/c1-2-3-4-5-6-7-8-9-10-11-12-16(13,14)15/h2-12H2,1H3,(H,13,14,15)/p-1" DSC InChIKey InChI 1.03 LDMOEFOXLIZJOW-UHFFFAOYSA-M # 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 DSC "SYSTEMATIC NAME" ACDLabs 10.04 dodecane-1-sulfonate DSC "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 dodecane-1-sulfonate # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site DSC "Create component" 1999-07-08 RCSB DSC "Modify descriptor" 2011-06-04 RCSB #