data_X13 # _chem_comp.id X13 _chem_comp.name "N,N,N-trimethyl-13-[(methylsulfonyl)sulfanyl]tridecan-1-aminium" _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C17 H38 N O2 S2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 1 _chem_comp.pdbx_initial_date 2009-06-25 _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 352.619 _chem_comp.one_letter_code ? _chem_comp.three_letter_code X13 _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag Y _chem_comp.pdbx_ideal_coordinates_details Corina _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 2WLS _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 X13 C4 C4 C 0 1 N N N 14.075 -13.759 -37.807 6.080 1.464 -0.239 C4 X13 1 X13 C5 C5 C 0 1 N N N 14.103 -12.274 -38.183 4.870 0.781 0.401 C5 X13 2 X13 C6 C6 C 0 1 N N N 12.824 -11.539 -37.785 3.591 1.256 -0.291 C6 X13 3 X13 C7 C7 C 0 1 N N N 13.159 -10.270 -37.006 2.381 0.573 0.349 C7 X13 4 X13 C8 C8 C 0 1 N N N 11.959 -9.346 -36.806 1.102 1.048 -0.343 C8 X13 5 X13 C9 C9 C 0 1 N N N 12.295 -8.244 -35.801 -0.109 0.365 0.297 C9 X13 6 X13 C10 C10 C 0 1 N N N 11.054 -7.462 -35.368 -1.388 0.841 -0.395 C10 X13 7 X13 C11 C11 C 0 1 N N N 11.000 -6.109 -36.067 -2.598 0.157 0.245 C11 X13 8 X13 C12 C12 C 0 1 N N N 9.669 -5.397 -35.866 -3.877 0.633 -0.447 C12 X13 9 X13 C13 C13 C 0 1 N N N 9.647 -4.146 -36.742 -5.087 -0.050 0.193 C13 X13 10 X13 C14 C14 C 0 1 N N N 8.277 -3.475 -36.692 -6.366 0.425 -0.498 C14 X13 11 X13 C15 C15 C 0 1 N N N 7.949 -2.784 -38.012 -7.577 -0.258 0.142 C15 X13 12 X13 C16 C16 C 0 1 N N N 6.868 -1.726 -37.833 -8.856 0.218 -0.550 C16 X13 13 X13 N1 N1 N 1 1 N N N 5.519 -2.187 -38.213 -10.018 -0.438 0.064 N1 X13 14 X13 C19 C19 C 0 1 N N N 5.470 -2.401 -39.663 -9.893 -1.895 -0.084 C19 X13 15 X13 S18 S18 S 0 1 N N N 15.561 -14.564 -38.326 7.597 0.900 0.581 S18 X13 16 X13 S19 S19 S 0 1 N N N ? ? ? 7.754 -1.050 -0.031 S19 X13 17 X13 O1 O1 O 0 1 N N N ? ? ? 8.775 -1.595 0.794 O1 X13 18 X13 O2 O2 O 0 1 N N N ? ? ? 6.423 -1.544 0.027 O2 X13 19 X13 C20 C20 C 0 1 N N N ? ? ? 8.318 -0.940 -1.752 C20 X13 20 X13 C17 C17 C 0 1 N N N 4.540 -1.144 -37.867 -10.076 -0.095 1.491 C17 X13 21 X13 C18 C18 C 0 1 N N N 5.153 -3.425 -37.500 -11.246 0.018 -0.600 C18 X13 22 X13 H41C H41C H 0 0 N N N 13.979 -13.851 -36.715 6.123 1.209 -1.298 H41C X13 23 X13 H42C H42C H 0 0 N N N 13.220 -14.235 -38.310 5.988 2.544 -0.129 H42C X13 24 X13 H51C H51C H 0 0 N N N 14.950 -11.801 -37.665 4.962 -0.300 0.291 H51C X13 25 X13 H52C H52C H 0 0 N N N 14.198 -12.209 -39.277 4.827 1.036 1.460 H52C X13 26 X13 H61C H61C H 0 0 N N N 12.266 -11.268 -38.693 3.498 2.337 -0.181 H61C X13 27 X13 H62C H62C H 0 0 N N N 12.217 -12.199 -37.148 3.634 1.001 -1.350 H62C X13 28 X13 H71C H71C H 0 0 N N N 13.534 -10.565 -36.015 2.473 -0.507 0.239 H71C X13 29 X13 H72C H72C H 0 0 N N N 13.905 -9.714 -37.592 2.337 0.828 1.408 H72C X13 30 X13 H81C H81C H 0 0 N N N 11.693 -8.887 -37.769 1.009 2.129 -0.233 H81C X13 31 X13 H82C H82C H 0 0 N N N 11.115 -9.936 -36.420 1.145 0.794 -1.402 H82C X13 32 X13 H91C H91C H 0 0 N N N 12.747 -8.707 -34.911 -0.016 -0.715 0.187 H91C X13 33 X13 H92C H92C H 0 0 N N N 12.988 -7.541 -36.286 -0.152 0.620 1.356 H92C X13 34 X13 H101 H101 H 0 0 N N N 10.155 -8.039 -35.632 -1.480 1.921 -0.285 H101 X13 35 X13 H102 H102 H 0 0 N N N 11.099 -7.298 -34.281 -1.344 0.586 -1.454 H102 X13 36 X13 H111 H111 H 0 0 N N N 11.799 -5.474 -35.657 -2.506 -0.923 0.135 H111 X13 37 X13 H112 H112 H 0 0 N N N 11.125 -6.285 -37.146 -2.641 0.412 1.304 H112 X13 38 X13 H121 H121 H 0 0 N N N 8.843 -6.065 -36.152 -3.970 1.714 -0.336 H121 X13 39 X13 H122 H122 H 0 0 N N N 9.550 -5.117 -34.809 -3.834 0.378 -1.505 H122 X13 40 X13 H131 H131 H 0 0 N N N 10.407 -3.439 -36.377 -4.995 -1.131 0.083 H131 X13 41 X13 H132 H132 H 0 0 N N N 9.860 -4.438 -37.781 -5.131 0.205 1.252 H132 X13 42 X13 H141 H141 H 0 0 N N N 7.513 -4.241 -36.492 -6.459 1.506 -0.388 H141 X13 43 X13 H142 H142 H 0 0 N N N 8.290 -2.716 -35.896 -6.323 0.170 -1.557 H142 X13 44 X13 H151 H151 H 0 0 N N N 8.859 -2.300 -38.395 -7.484 -1.338 0.031 H151 X13 45 X13 H152 H152 H 0 0 N N N 7.579 -3.542 -38.718 -7.620 -0.003 1.201 H152 X13 46 X13 H161 H161 H 0 0 N N N 6.844 -1.438 -36.772 -8.948 1.298 -0.440 H161 X13 47 X13 H162 H162 H 0 0 N N N 7.123 -0.887 -38.497 -8.812 -0.037 -1.609 H162 X13 48 X13 H171 H171 H 0 0 N N N 4.296 -1.210 -36.797 -10.168 0.985 1.602 H171 X13 49 X13 H172 H172 H 0 0 N N N 4.967 -0.154 -38.085 -10.938 -0.582 1.947 H172 X13 50 X13 H173 H173 H 0 0 N N N 3.626 -1.288 -38.461 -9.165 -0.434 1.984 H173 X13 51 X13 H181 H181 H 0 0 N N N 5.062 -4.251 -38.221 -11.202 -0.237 -1.659 H181 X13 52 X13 H182 H182 H 0 0 N N N 5.932 -3.667 -36.762 -12.108 -0.469 -0.144 H182 X13 53 X13 H183 H183 H 0 0 N N N 4.192 -3.281 -36.985 -11.338 1.099 -0.490 H183 X13 54 X13 H191 H191 H 0 0 N N N 5.458 -1.429 -40.177 -8.982 -2.233 0.409 H191 X13 55 X13 H192 H192 H 0 0 N N N 6.355 -2.972 -39.979 -10.755 -2.381 0.372 H192 X13 56 X13 H193 H193 H 0 0 N N N 4.560 -2.963 -39.920 -9.850 -2.149 -1.143 H193 X13 57 X13 H201 H201 H 0 0 N N N ? ? ? 9.277 -0.424 -1.788 H201 X13 58 X13 H202 H202 H 0 0 N N N ? ? ? 8.430 -1.944 -2.162 H202 X13 59 X13 H203 H203 H 0 0 N N N ? ? ? 7.585 -0.387 -2.339 H203 X13 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 X13 C4 C5 SING N N 1 X13 C4 S18 SING N N 2 X13 C5 C6 SING N N 3 X13 C6 C7 SING N N 4 X13 C7 C8 SING N N 5 X13 C8 C9 SING N N 6 X13 C9 C10 SING N N 7 X13 C10 C11 SING N N 8 X13 C11 C12 SING N N 9 X13 C12 C13 SING N N 10 X13 C13 C14 SING N N 11 X13 C14 C15 SING N N 12 X13 C15 C16 SING N N 13 X13 C16 N1 SING N N 14 X13 N1 C17 SING N N 15 X13 N1 C18 SING N N 16 X13 N1 C19 SING N N 17 X13 C4 H41C SING N N 18 X13 C4 H42C SING N N 19 X13 C5 H51C SING N N 20 X13 C5 H52C SING N N 21 X13 C6 H61C SING N N 22 X13 C6 H62C SING N N 23 X13 C7 H71C SING N N 24 X13 C7 H72C SING N N 25 X13 C8 H81C SING N N 26 X13 C8 H82C SING N N 27 X13 C9 H91C SING N N 28 X13 C9 H92C SING N N 29 X13 C10 H101 SING N N 30 X13 C10 H102 SING N N 31 X13 C11 H111 SING N N 32 X13 C11 H112 SING N N 33 X13 C12 H121 SING N N 34 X13 C12 H122 SING N N 35 X13 C13 H131 SING N N 36 X13 C13 H132 SING N N 37 X13 C14 H141 SING N N 38 X13 C14 H142 SING N N 39 X13 C15 H151 SING N N 40 X13 C15 H152 SING N N 41 X13 C16 H161 SING N N 42 X13 C16 H162 SING N N 43 X13 C17 H171 SING N N 44 X13 C17 H172 SING N N 45 X13 C17 H173 SING N N 46 X13 C18 H181 SING N N 47 X13 C18 H182 SING N N 48 X13 C18 H183 SING N N 49 X13 C19 H191 SING N N 50 X13 C19 H192 SING N N 51 X13 C19 H193 SING N N 52 X13 S18 S19 SING N N 53 X13 S19 O1 DOUB N N 54 X13 S19 O2 DOUB N N 55 X13 C20 S19 SING N N 56 X13 C20 H201 SING N N 57 X13 C20 H202 SING N N 58 X13 C20 H203 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 X13 SMILES ACDLabs 10.04 "O=S(=O)(SCCCCCCCCCCCCC[N+](C)(C)C)C" X13 SMILES_CANONICAL CACTVS 3.352 "C[N+](C)(C)CCCCCCCCCCCCCS[S](C)(=O)=O" X13 SMILES CACTVS 3.352 "C[N+](C)(C)CCCCCCCCCCCCCS[S](C)(=O)=O" X13 SMILES_CANONICAL "OpenEye OEToolkits" 1.6.1 "C[N+](C)(C)CCCCCCCCCCCCCSS(=O)(=O)C" X13 SMILES "OpenEye OEToolkits" 1.6.1 "C[N+](C)(C)CCCCCCCCCCCCCSS(=O)(=O)C" X13 InChI InChI 1.03 "InChI=1S/C17H38NO2S2/c1-18(2,3)16-14-12-10-8-6-5-7-9-11-13-15-17-21-22(4,19)20/h5-17H2,1-4H3/q+1" X13 InChIKey InChI 1.03 HCQJSWUFRMNETG-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 X13 "SYSTEMATIC NAME" ACDLabs 10.04 "N,N,N-trimethyl-13-[(methylsulfonyl)sulfanyl]tridecan-1-aminium" X13 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.6.1 "trimethyl-(13-methylsulfonylsulfanyltridecyl)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 X13 "Create component" 2009-06-25 EBI X13 "Modify descriptor" 2011-06-04 RCSB #