data_UDT # _chem_comp.id UDT _chem_comp.name "O-DECYL HYDROGEN THIOCARBONATE" _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 UDT _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 UDT C11 C11 C 0 1 N N N 18.576 46.883 1.626 8.562 -0.420 0.001 C11 UDT 1 UDT C10 C10 C 0 1 N N N 17.794 47.969 2.379 7.312 0.462 -0.002 C10 UDT 2 UDT C9 C9 C 0 1 N N N 18.398 48.233 3.767 6.063 -0.423 0.001 C9 UDT 3 UDT C8 C8 C 0 1 N N N 17.325 48.684 4.775 4.813 0.459 -0.002 C8 UDT 4 UDT C7 C7 C 0 1 N N N 17.870 48.715 6.217 3.565 -0.426 0.001 C7 UDT 5 UDT C6 C6 C 0 1 N N N 17.750 47.355 6.939 2.315 0.456 -0.002 C6 UDT 6 UDT C5 C5 C 0 1 N N N 17.460 47.560 8.432 1.066 -0.428 0.001 C5 UDT 7 UDT C4 C4 C 0 1 N N N 17.829 46.338 9.278 -0.184 0.454 -0.002 C4 UDT 8 UDT C3 C3 C 0 1 N N N 17.451 46.582 10.748 -1.432 -0.431 0.002 C3 UDT 9 UDT C2 C2 C 0 1 N N N 18.063 45.539 11.696 -2.682 0.451 -0.002 C2 UDT 10 UDT O2 O2 O 0 1 N N N 17.036 44.968 12.562 -3.867 -0.388 0.001 O2 UDT 11 UDT C1 C1 C 0 1 N N N 17.460 44.605 13.817 -5.060 0.237 -0.001 C1 UDT 12 UDT O1 O1 O 0 1 N N N 16.729 44.687 14.806 -5.109 1.452 -0.005 O1 UDT 13 UDT S1 S1 S 0 1 N N N 19.053 44.005 14.056 -6.549 -0.705 0.002 S1 UDT 14 UDT H111 1H11 H 0 0 N N N 18.763 47.214 0.594 8.563 -1.046 0.893 H111 UDT 15 UDT H112 2H11 H 0 0 N N N 19.536 46.704 2.133 8.563 -1.053 -0.886 H112 UDT 16 UDT H113 3H11 H 0 0 N N N 17.989 45.953 1.612 9.451 0.210 -0.001 H113 UDT 17 UDT H101 1H10 H 0 0 N N N 17.827 48.900 1.794 7.311 1.094 0.886 H101 UDT 18 UDT H102 2H10 H 0 0 N N N 16.758 47.623 2.511 7.311 1.088 -0.894 H102 UDT 19 UDT H91 1H9 H 0 1 N N N 18.861 47.305 4.134 6.064 -1.055 -0.886 H91 UDT 20 UDT H92 2H9 H 0 1 N N N 19.143 49.037 3.672 6.064 -1.049 0.893 H92 UDT 21 UDT H81 1H8 H 0 1 N N N 16.989 49.696 4.503 4.813 1.092 0.886 H81 UDT 22 UDT H82 2H8 H 0 1 N N N 16.495 47.963 4.738 4.813 1.086 -0.894 H82 UDT 23 UDT H71 1H7 H 0 1 N N N 18.934 48.992 6.178 3.566 -1.058 -0.886 H71 UDT 24 UDT H72 2H7 H 0 1 N N N 17.269 49.443 6.782 3.566 -1.052 0.893 H72 UDT 25 UDT H61 1H6 H 0 1 N N N 16.928 46.780 6.488 2.314 1.089 0.886 H61 UDT 26 UDT H62 2H6 H 0 1 N N N 18.700 46.811 6.833 2.314 1.083 -0.894 H62 UDT 27 UDT H51 1H5 H 0 1 N N N 18.050 48.419 8.786 1.067 -1.060 -0.886 H51 UDT 28 UDT H52 2H5 H 0 1 N N N 16.379 47.729 8.542 1.067 -1.054 0.893 H52 UDT 29 UDT H41 1H4 H 0 1 N N N 17.284 45.459 8.904 -0.184 1.086 0.886 H41 UDT 30 UDT H42 2H4 H 0 1 N N N 18.913 46.164 9.208 -0.184 1.080 -0.894 H42 UDT 31 UDT H31 1H3 H 0 1 N N N 17.818 47.577 11.041 -1.431 -1.063 -0.886 H31 UDT 32 UDT H32 2H3 H 0 1 N N N 16.357 46.507 10.829 -1.431 -1.057 0.893 H32 UDT 33 UDT H21 1H2 H 0 1 N N N 18.519 44.735 11.100 -2.683 1.084 0.886 H21 UDT 34 UDT H22 2H2 H 0 1 N N N 18.823 46.030 12.322 -2.683 1.078 -0.894 H22 UDT 35 UDT HS1 HS1 H 0 1 N N N 19.637 43.854 12.904 -7.498 0.338 -0.001 HS1 UDT 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 UDT C11 C10 SING N N 1 UDT C11 H111 SING N N 2 UDT C11 H112 SING N N 3 UDT C11 H113 SING N N 4 UDT C10 C9 SING N N 5 UDT C10 H101 SING N N 6 UDT C10 H102 SING N N 7 UDT C9 C8 SING N N 8 UDT C9 H91 SING N N 9 UDT C9 H92 SING N N 10 UDT C8 C7 SING N N 11 UDT C8 H81 SING N N 12 UDT C8 H82 SING N N 13 UDT C7 C6 SING N N 14 UDT C7 H71 SING N N 15 UDT C7 H72 SING N N 16 UDT C6 C5 SING N N 17 UDT C6 H61 SING N N 18 UDT C6 H62 SING N N 19 UDT C5 C4 SING N N 20 UDT C5 H51 SING N N 21 UDT C5 H52 SING N N 22 UDT C4 C3 SING N N 23 UDT C4 H41 SING N N 24 UDT C4 H42 SING N N 25 UDT C3 C2 SING N N 26 UDT C3 H31 SING N N 27 UDT C3 H32 SING N N 28 UDT C2 O2 SING N N 29 UDT C2 H21 SING N N 30 UDT C2 H22 SING N N 31 UDT O2 C1 SING N N 32 UDT C1 S1 SING N N 33 UDT C1 O1 DOUB N N 34 UDT 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 UDT SMILES ACDLabs 10.04 "O=C(OCCCCCCCCCC)S" UDT SMILES_CANONICAL CACTVS 3.341 "CCCCCCCCCCOC(S)=O" UDT SMILES CACTVS 3.341 "CCCCCCCCCCOC(S)=O" UDT SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "CCCCCCCCCCOC(=O)S" UDT SMILES "OpenEye OEToolkits" 1.5.0 "CCCCCCCCCCOC(=O)S" UDT InChI InChI 1.03 "InChI=1S/C11H22O2S/c1-2-3-4-5-6-7-8-9-10-13-11(12)14/h2-10H2,1H3,(H,12,14)" UDT InChIKey InChI 1.03 RFWUWWWJCLPVPT-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 UDT "SYSTEMATIC NAME" ACDLabs 10.04 "O-decyl hydrogen thiocarbonate" UDT "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "decoxymethanethioic S-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 UDT "Create component" 2007-07-26 RCSB UDT "Modify descriptor" 2011-06-04 RCSB #