data_MDX # _chem_comp.id MDX _chem_comp.name "11-MERCAPTOUNDECANOIC ACID" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C11 H22 O2 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2007-07-26 _chem_comp.pdbx_modified_date 2011-06-04 _chem_comp.pdbx_ambiguous_flag ? _chem_comp.pdbx_release_status REL _chem_comp.pdbx_replaced_by ? _chem_comp.pdbx_replaces ? _chem_comp.formula_weight 218.356 _chem_comp.one_letter_code ? _chem_comp.three_letter_code MDX _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 ? _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 MDX O1 O1 O 0 1 N N N 28.427 48.479 21.756 -6.388 -1.273 -0.000 O1 MDX 1 MDX C11 C11 C 0 1 N N N 27.297 48.996 21.628 -6.440 -0.066 -0.001 C11 MDX 2 MDX O2 O2 O 0 1 N N N 26.853 49.969 22.272 -7.630 0.555 0.004 O2 MDX 3 MDX C10 C10 C 0 1 N N N 26.380 48.385 20.585 -5.169 0.743 -0.002 C10 MDX 4 MDX C9 C9 C 0 1 N N N 25.817 47.080 21.107 -3.964 -0.200 -0.001 C9 MDX 5 MDX C8 C8 C 0 1 N N N 24.827 46.512 20.107 -2.673 0.621 -0.001 C8 MDX 6 MDX C7 C7 C 0 1 N N N 23.435 47.039 20.415 -1.469 -0.322 -0.000 C7 MDX 7 MDX C6 C6 C 0 1 N N N 22.616 45.978 21.136 -0.178 0.499 -0.001 C6 MDX 8 MDX C5 C5 C 0 1 N N N 21.996 44.980 20.160 1.027 -0.444 -0.000 C5 MDX 9 MDX C4 C4 C 0 1 N N N 20.916 45.621 19.299 2.318 0.377 -0.000 C4 MDX 10 MDX C3 C3 C 0 1 N N N 21.231 45.413 17.821 3.522 -0.567 0.000 C3 MDX 11 MDX C2 C2 C 0 1 N N N 20.684 44.068 17.352 4.813 0.255 0.000 C2 MDX 12 MDX C1 C1 C 0 1 N N N 19.185 44.023 17.581 6.018 -0.689 0.001 C1 MDX 13 MDX S1 S1 S 0 1 N N N 18.452 42.363 17.419 7.548 0.285 0.000 S1 MDX 14 MDX HO2 HO2 H 0 1 N N N 27.511 50.268 22.888 -8.418 -0.006 0.008 HO2 MDX 15 MDX H101 1H10 H 0 0 N N N 25.555 49.080 20.371 -5.138 1.371 -0.892 H101 MDX 16 MDX H102 2H10 H 0 0 N N N 26.950 48.195 19.663 -5.138 1.372 0.888 H102 MDX 17 MDX H91 1H9 H 0 1 N N N 26.637 46.362 21.256 -3.995 -0.828 0.890 H91 MDX 18 MDX H92 2H9 H 0 1 N N N 25.305 47.261 22.063 -3.995 -0.829 -0.890 H92 MDX 19 MDX H81 1H8 H 0 1 N N N 25.117 46.816 19.091 -2.642 1.249 -0.892 H81 MDX 20 MDX H82 2H8 H 0 1 N N N 24.826 45.414 20.176 -2.642 1.250 0.888 H82 MDX 21 MDX H71 1H7 H 0 1 N N N 23.519 47.929 21.056 -1.500 -0.950 0.890 H71 MDX 22 MDX H72 2H7 H 0 1 N N N 22.933 47.299 19.471 -1.499 -0.951 -0.890 H72 MDX 23 MDX H61 1H6 H 0 1 N N N 23.275 45.432 21.827 -0.147 1.127 -0.891 H61 MDX 24 MDX H62 2H6 H 0 1 N N N 21.801 46.482 21.676 -0.147 1.128 0.889 H62 MDX 25 MDX H51 1H5 H 0 1 N N N 22.788 44.594 19.501 0.996 -1.072 0.890 H51 MDX 26 MDX H52 2H5 H 0 1 N N N 21.531 44.173 20.746 0.996 -1.074 -0.890 H52 MDX 27 MDX H41 1H4 H 0 1 N N N 19.945 45.159 19.531 2.349 1.005 -0.891 H41 MDX 28 MDX H42 2H4 H 0 1 N N N 20.879 46.700 19.511 2.349 1.006 0.889 H42 MDX 29 MDX H31 1H3 H 0 1 N N N 20.766 46.219 17.234 3.491 -1.195 0.891 H31 MDX 30 MDX H32 2H3 H 0 1 N N N 22.322 45.427 17.680 3.492 -1.196 -0.889 H32 MDX 31 MDX H21 1H2 H 0 1 N N N 20.895 43.940 16.280 4.844 0.882 -0.890 H21 MDX 32 MDX H22 2H2 H 0 1 N N N 21.166 43.258 17.920 4.844 0.884 0.890 H22 MDX 33 MDX H11 1H1 H 0 1 N N N 18.988 44.381 18.602 5.987 -1.317 0.891 H11 MDX 34 MDX H12 2H1 H 0 1 N N N 18.726 44.651 16.803 5.987 -1.318 -0.889 H12 MDX 35 MDX HS1 HS1 H 0 1 N N N 18.277 42.087 16.161 8.507 -0.659 0.001 HS1 MDX 36 # 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 MDX O1 C11 DOUB N N 1 MDX C11 C10 SING N N 2 MDX C11 O2 SING N N 3 MDX O2 HO2 SING N N 4 MDX C10 C9 SING N N 5 MDX C10 H101 SING N N 6 MDX C10 H102 SING N N 7 MDX C9 C8 SING N N 8 MDX C9 H91 SING N N 9 MDX C9 H92 SING N N 10 MDX C8 C7 SING N N 11 MDX C8 H81 SING N N 12 MDX C8 H82 SING N N 13 MDX C7 C6 SING N N 14 MDX C7 H71 SING N N 15 MDX C7 H72 SING N N 16 MDX C6 C5 SING N N 17 MDX C6 H61 SING N N 18 MDX C6 H62 SING N N 19 MDX C5 C4 SING N N 20 MDX C5 H51 SING N N 21 MDX C5 H52 SING N N 22 MDX C4 C3 SING N N 23 MDX C4 H41 SING N N 24 MDX C4 H42 SING N N 25 MDX C3 C2 SING N N 26 MDX C3 H31 SING N N 27 MDX C3 H32 SING N N 28 MDX C2 C1 SING N N 29 MDX C2 H21 SING N N 30 MDX C2 H22 SING N N 31 MDX C1 S1 SING N N 32 MDX C1 H11 SING N N 33 MDX C1 H12 SING N N 34 MDX S1 HS1 SING N N 35 # 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 MDX SMILES ACDLabs 10.04 "O=C(O)CCCCCCCCCCS" MDX SMILES_CANONICAL CACTVS 3.341 "OC(=O)CCCCCCCCCCS" MDX SMILES CACTVS 3.341 "OC(=O)CCCCCCCCCCS" MDX SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "C(CCCCCS)CCCCC(=O)O" MDX SMILES "OpenEye OEToolkits" 1.5.0 "C(CCCCCS)CCCCC(=O)O" MDX InChI InChI 1.03 "InChI=1S/C11H22O2S/c12-11(13)9-7-5-3-1-2-4-6-8-10-14/h14H,1-10H2,(H,12,13)" MDX InChIKey InChI 1.03 GWOLZNVIRIHJHB-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 MDX "SYSTEMATIC NAME" ACDLabs 10.04 "11-sulfanylundecanoic acid" MDX "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "11-sulfanylundecanoic acid" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site MDX "Create component" 2007-07-26 RCSB MDX "Modify descriptor" 2011-06-04 RCSB #