data_C15 # _chem_comp.id C15 _chem_comp.name N-DODECYL-N,N-DIMETHYL-3-AMMONIO-1-PROPANESULFONATE _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C17 H38 N O3 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 1 _chem_comp.pdbx_initial_date 2002-05-28 _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 336.554 _chem_comp.one_letter_code ? _chem_comp.three_letter_code C15 _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag Y _chem_comp.pdbx_ideal_coordinates_details ? _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 1GZR _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 C15 C1 C1 C 0 1 N N N 19.989 6.932 31.199 1.149 -7.559 -4.579 C1 C15 1 C15 C2 C2 C 0 1 N N N 20.058 8.315 30.521 2.076 -6.445 -5.045 C2 C15 2 C15 C3 C3 C 0 1 N N N 21.456 8.601 29.945 3.451 -6.942 -5.469 C3 C15 3 C15 C5 C5 C 0 1 N N N 18.890 19.198 38.311 -3.319 3.997 -3.989 C5 C15 4 C15 C6 C6 C 0 1 N N N 17.595 18.461 38.154 -1.962 3.310 -3.992 C6 C15 5 C15 C7 C7 C 0 1 N N N 17.443 18.149 36.682 -1.843 2.310 -5.142 C7 C15 6 C15 C8 C8 C 0 1 N N N 17.548 16.671 36.376 -0.466 1.646 -5.161 C8 C15 7 C15 N1 N1 N 1 1 N N N 21.661 10.007 29.600 4.329 -5.773 -5.938 N1 C15 8 C15 C1N C1N C 0 1 N N N ? ? ? 4.422 -4.758 -4.789 C1N C15 9 C15 C2N C2N C 0 1 N N N ? ? ? 5.740 -6.316 -6.207 C2N C15 10 C15 C9 C9 C 0 1 N N N 17.323 16.597 34.885 -0.359 0.621 -6.292 C9 C15 11 C15 C10 C10 C 0 1 N N N 17.775 15.261 34.339 1.033 -0.014 -6.334 C10 C15 12 C15 C11 C11 C 0 1 N N N 19.000 15.499 33.480 1.219 -0.997 -7.494 C11 C15 13 C15 C12 C12 C 0 1 N N N 19.698 14.175 33.254 2.603 -1.651 -7.521 C12 C15 14 C15 C13 C13 C 0 1 N N N 19.509 13.693 31.829 2.741 -2.600 -8.714 C13 C15 15 C15 C14 C14 C 0 1 N N N 20.230 12.354 31.655 4.138 -3.216 -8.844 C14 C15 16 C15 C15 C15 C 0 1 N N N 20.817 12.234 30.256 4.643 -3.988 -7.619 C15 C15 17 C15 C16 C16 C 0 1 N N N 20.504 10.885 29.618 3.764 -5.143 -7.154 C16 C15 18 C15 S1 S1 S 0 1 N N N 18.395 6.550 31.973 -0.418 -6.918 -4.075 S1 C15 19 C15 O1S O1S O 0 1 N N N 18.647 5.532 32.948 -1.031 -6.237 -5.200 O1S C15 20 C15 O2S O2S O 0 1 N N N 17.824 7.671 32.636 -0.264 -6.269 -2.786 O2S C15 21 C15 O3S O3S O 0 1 N N N 17.322 5.811 30.790 -1.170 -8.349 -3.854 O3S C15 22 C15 H1C1 1H1C H 0 0 N N N 20.180 6.170 30.429 1.566 -8.089 -3.718 H1C1 C15 23 C15 H1C2 2H1C H 0 0 N N N 20.737 6.939 32.006 0.945 -8.280 -5.375 H1C2 C15 24 C15 H2C1 1H2C H 0 0 N N N 19.326 8.342 29.700 2.207 -5.722 -4.230 H2C1 C15 25 C15 H2C2 2H2C H 0 0 N N N 19.837 9.080 31.280 1.606 -5.894 -5.870 H2C2 C15 26 C15 H3C1 1H3C H 0 0 N N N 22.204 8.319 30.701 3.395 -7.655 -6.298 H3C1 C15 27 C15 H3C2 2H3C H 0 0 N N N 21.555 8.017 29.018 3.974 -7.406 -4.628 H3C2 C15 28 C15 H5C1 1H5C H 0 0 N N N 19.332 19.379 37.320 -4.127 3.268 -3.876 H5C1 C15 29 C15 H5C2 2H5C H 0 0 N N N 18.706 20.160 38.811 -3.481 4.548 -4.921 H5C2 C15 30 C15 H5C3 3H5C H 0 0 N N N 19.583 18.596 38.917 -3.383 4.707 -3.159 H5C3 C15 31 C15 H6C1 1H6C H 0 0 N N N 17.610 17.532 38.742 -1.818 2.796 -3.035 H6C1 C15 32 C15 H6C2 2H6C H 0 0 N N N 16.752 19.068 38.516 -1.175 4.069 -4.075 H6C2 C15 33 C15 H7C1 1H7C H 0 0 N N N 16.453 18.500 36.355 -2.620 1.542 -5.042 H7C1 C15 34 C15 H7C2 2H7C H 0 0 N N N 18.262 18.656 36.150 -2.017 2.824 -6.095 H7C2 C15 35 C15 H8C1 1H8C H 0 0 N N N 18.535 16.272 36.654 0.309 2.413 -5.285 H8C1 C15 36 C15 H8C2 2H8C H 0 0 N N N 16.824 16.068 36.944 -0.282 1.152 -4.200 H8C2 C15 37 C15 HCN1 1HCN H 0 0 N N N ? ? ? 3.810 -3.895 -5.055 HCN1 C15 38 C15 HCN2 2HCN H 0 0 N N N ? ? ? 4.047 -5.242 -3.885 HCN2 C15 39 C15 HCN3 3HCN H 0 0 N N N ? ? ? 5.471 -4.476 -4.676 HCN3 C15 40 C15 HCN4 4HCN H 0 0 N N N ? ? ? 5.697 -6.922 -7.114 HCN4 C15 41 C15 HCN5 5HCN H 0 0 N N N ? ? ? 6.408 -5.462 -6.337 HCN5 C15 42 C15 HCN6 6HCN H 0 0 N N N ? ? ? 6.036 -6.918 -5.346 HCN6 C15 43 C15 H9C1 1H9C H 0 0 N N N 16.250 16.725 34.677 -1.121 -0.153 -6.146 H9C1 C15 44 C15 H9C2 2H9C H 0 0 N N N 17.907 17.393 34.400 -0.569 1.109 -7.251 H9C2 C15 45 C15 H101 1H10 H 0 0 N N N 18.023 14.581 35.167 1.238 -0.523 -5.384 H101 C15 46 C15 H102 2H10 H 0 0 N N N 16.973 14.801 33.743 1.785 0.778 -6.435 H102 C15 47 C15 H111 1H11 H 0 0 N N N 18.698 15.930 32.514 1.063 -0.450 -8.432 H111 C15 48 C15 H112 2H11 H 0 0 N N N 19.681 16.200 33.985 0.444 -1.772 -7.447 H112 C15 49 C15 H121 1H12 H 0 0 N N N 20.773 14.301 33.448 2.765 -2.207 -6.592 H121 C15 50 C15 H122 2H12 H 0 0 N N N 19.263 13.429 33.936 3.376 -0.875 -7.578 H122 C15 51 C15 H131 1H13 H 0 0 N N N 18.436 13.564 31.622 1.985 -3.391 -8.650 H131 C15 52 C15 H132 2H13 H 0 0 N N N 19.925 14.432 31.129 2.529 -2.048 -9.638 H132 C15 53 C15 H141 1H14 H 0 0 N N N 21.043 12.286 32.392 4.146 -3.878 -9.719 H141 C15 54 C15 H142 2H14 H 0 0 N N N 19.505 11.540 31.805 4.857 -2.418 -9.066 H142 C15 55 C15 H151 1H15 H 0 0 N N N 20.389 13.028 29.626 5.646 -4.371 -7.848 H151 C15 56 C15 H152 2H15 H 0 0 N N N 21.910 12.328 30.336 4.775 -3.292 -6.782 H152 C15 57 C15 H161 1H16 H 0 0 N N N 20.176 11.055 28.582 2.767 -4.783 -6.884 H161 C15 58 C15 H162 2H16 H 0 0 N N N 19.719 10.400 30.216 3.664 -5.928 -7.908 H162 C15 59 C15 H3S H3S H 0 1 N N N 16.465 5.678 31.178 -1.379 -8.848 -4.678 H3S C15 60 # 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 C15 C1 C2 SING N N 1 C15 C1 S1 SING N N 2 C15 C1 H1C1 SING N N 3 C15 C1 H1C2 SING N N 4 C15 C2 C3 SING N N 5 C15 C2 H2C1 SING N N 6 C15 C2 H2C2 SING N N 7 C15 C3 N1 SING N N 8 C15 C3 H3C1 SING N N 9 C15 C3 H3C2 SING N N 10 C15 C5 C6 SING N N 11 C15 C5 H5C1 SING N N 12 C15 C5 H5C2 SING N N 13 C15 C5 H5C3 SING N N 14 C15 C6 C7 SING N N 15 C15 C6 H6C1 SING N N 16 C15 C6 H6C2 SING N N 17 C15 C7 C8 SING N N 18 C15 C7 H7C1 SING N N 19 C15 C7 H7C2 SING N N 20 C15 C8 C9 SING N N 21 C15 C8 H8C1 SING N N 22 C15 C8 H8C2 SING N N 23 C15 N1 C1N SING N N 24 C15 N1 C2N SING N N 25 C15 N1 C16 SING N N 26 C15 C1N HCN1 SING N N 27 C15 C1N HCN2 SING N N 28 C15 C1N HCN3 SING N N 29 C15 C2N HCN4 SING N N 30 C15 C2N HCN5 SING N N 31 C15 C2N HCN6 SING N N 32 C15 C9 C10 SING N N 33 C15 C9 H9C1 SING N N 34 C15 C9 H9C2 SING N N 35 C15 C10 C11 SING N N 36 C15 C10 H101 SING N N 37 C15 C10 H102 SING N N 38 C15 C11 C12 SING N N 39 C15 C11 H111 SING N N 40 C15 C11 H112 SING N N 41 C15 C12 C13 SING N N 42 C15 C12 H121 SING N N 43 C15 C12 H122 SING N N 44 C15 C13 C14 SING N N 45 C15 C13 H131 SING N N 46 C15 C13 H132 SING N N 47 C15 C14 C15 SING N N 48 C15 C14 H141 SING N N 49 C15 C14 H142 SING N N 50 C15 C15 C16 SING N N 51 C15 C15 H151 SING N N 52 C15 C15 H152 SING N N 53 C15 C16 H161 SING N N 54 C15 C16 H162 SING N N 55 C15 S1 O1S DOUB N N 56 C15 S1 O2S DOUB N N 57 C15 S1 O3S SING N N 58 C15 O3S H3S SING N N 59 # 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 C15 SMILES ACDLabs 10.04 "O=S(=O)(O)CCC[N+](C)(CCCCCCCCCCCC)C" C15 SMILES_CANONICAL CACTVS 3.341 "CCCCCCCCCCCC[N+](C)(C)CCC[S](O)(=O)=O" C15 SMILES CACTVS 3.341 "CCCCCCCCCCCC[N+](C)(C)CCC[S](O)(=O)=O" C15 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "CCCCCCCCCCCC[N+](C)(C)CCCS(=O)(=O)O" C15 SMILES "OpenEye OEToolkits" 1.5.0 "CCCCCCCCCCCC[N+](C)(C)CCCS(=O)(=O)O" C15 InChI InChI 1.03 "InChI=1S/C17H37NO3S/c1-4-5-6-7-8-9-10-11-12-13-15-18(2,3)16-14-17-22(19,20)21/h4-17H2,1-3H3/p+1" C15 InChIKey InChI 1.03 IZWSFJTYBVKZNK-UHFFFAOYSA-O # 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 C15 "SYSTEMATIC NAME" ACDLabs 10.04 "N,N-dimethyl-N-(3-sulfopropyl)dodecan-1-aminium" C15 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "dodecyl-dimethyl-(3-sulfopropyl)azanium" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site C15 "Create component" 2002-05-28 EBI C15 "Modify descriptor" 2011-06-04 RCSB #