data_D1T # _chem_comp.id D1T _chem_comp.name DECANE-1-THIOL _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C10 H22 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 174.347 _chem_comp.one_letter_code ? _chem_comp.three_letter_code D1T _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 D1T C10 C10 C 0 1 N N N 32.053 13.466 42.997 6.929 -0.475 0.000 C10 D1T 1 D1T C9 C9 C 0 1 N N N 30.516 13.572 42.959 5.698 0.433 -0.000 C9 D1T 2 D1T C8 C8 C 0 1 N N N 29.921 13.687 44.366 4.431 -0.424 0.000 C8 D1T 3 D1T C7 C7 C 0 1 N N N 28.382 13.699 44.363 3.200 0.485 -0.000 C7 D1T 4 D1T C6 C6 C 0 1 N N N 27.766 12.290 44.316 1.933 -0.373 0.000 C6 D1T 5 D1T C5 C5 C 0 1 N N N 26.232 12.369 44.326 0.702 0.536 -0.000 C5 D1T 6 D1T C4 C4 C 0 1 N N N 25.714 12.482 45.753 -0.565 -0.322 0.000 C4 D1T 7 D1T C3 C3 C 0 1 N N N 24.250 12.012 45.872 -1.796 0.587 -0.000 C3 D1T 8 D1T C2 C2 C 0 1 N N N 23.645 12.386 47.236 -3.063 -0.270 0.000 C2 D1T 9 D1T C1 C1 C 0 1 N N N 22.124 12.527 47.064 -4.294 0.639 -0.000 C1 D1T 10 D1T S1 S1 S 0 1 N N N 21.222 12.694 48.643 -5.796 -0.378 0.000 S1 D1T 11 D1T H101 1H10 H 0 0 N N N 32.445 13.441 41.969 7.831 0.135 -0.000 H101 D1T 12 D1T H102 2H10 H 0 0 N N N 32.467 14.337 43.526 6.916 -1.105 0.890 H102 D1T 13 D1T H103 3H10 H 0 0 N N N 32.344 12.545 43.523 6.916 -1.105 -0.890 H103 D1T 14 D1T H91 1H9 H 0 1 N N N 30.238 14.467 42.384 5.711 1.062 0.890 H91 D1T 15 D1T H92 2H9 H 0 1 N N N 30.120 12.659 42.491 5.711 1.062 -0.890 H92 D1T 16 D1T H81 1H8 H 0 1 N N N 30.260 12.824 44.958 4.418 -1.053 -0.890 H81 D1T 17 D1T H82 2H8 H 0 1 N N N 30.261 14.641 44.795 4.418 -1.053 0.890 H82 D1T 18 D1T H71 1H7 H 0 1 N N N 28.039 14.194 45.283 3.213 1.114 0.890 H71 D1T 19 D1T H72 2H7 H 0 1 N N N 28.059 14.230 43.456 3.213 1.114 -0.890 H72 D1T 20 D1T H61 1H6 H 0 1 N N N 28.094 11.785 43.396 1.920 -1.002 -0.890 H61 D1T 21 D1T H62 2H6 H 0 1 N N N 28.098 11.728 45.201 1.920 -1.002 0.890 H62 D1T 22 D1T H51 1H5 H 0 1 N N N 25.913 13.254 43.755 0.715 1.165 0.890 H51 D1T 23 D1T H52 2H5 H 0 1 N N N 25.825 11.454 43.870 0.715 1.165 -0.890 H52 D1T 24 D1T H41 1H4 H 0 1 N N N 26.339 11.855 46.405 -0.578 -0.951 -0.890 H41 D1T 25 D1T H42 2H4 H 0 1 N N N 25.759 13.540 46.051 -0.578 -0.951 0.890 H42 D1T 26 D1T H31 1H3 H 0 1 N N N 23.658 12.492 45.079 -1.783 1.217 0.890 H31 D1T 27 D1T H32 2H3 H 0 1 N N N 24.230 10.917 45.774 -1.783 1.217 -0.890 H32 D1T 28 D1T H21 1H2 H 0 1 N N N 23.867 11.600 47.972 -3.076 -0.899 -0.890 H21 D1T 29 D1T H22 2H2 H 0 1 N N N 24.076 13.332 47.596 -3.076 -0.899 0.890 H22 D1T 30 D1T H11 1H1 H 0 1 N N N 21.930 13.427 46.462 -4.281 1.268 0.890 H11 D1T 31 D1T H12 2H1 H 0 1 N N N 21.765 11.606 46.581 -4.281 1.268 -0.890 H12 D1T 32 D1T HS1 HS1 H 0 1 N N N 22.072 12.734 49.626 -6.781 0.538 -0.000 HS1 D1T 33 # 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 D1T C10 C9 SING N N 1 D1T C10 H101 SING N N 2 D1T C10 H102 SING N N 3 D1T C10 H103 SING N N 4 D1T C9 C8 SING N N 5 D1T C9 H91 SING N N 6 D1T C9 H92 SING N N 7 D1T C8 C7 SING N N 8 D1T C8 H81 SING N N 9 D1T C8 H82 SING N N 10 D1T C7 C6 SING N N 11 D1T C7 H71 SING N N 12 D1T C7 H72 SING N N 13 D1T C6 C5 SING N N 14 D1T C6 H61 SING N N 15 D1T C6 H62 SING N N 16 D1T C5 C4 SING N N 17 D1T C5 H51 SING N N 18 D1T C5 H52 SING N N 19 D1T C4 C3 SING N N 20 D1T C4 H41 SING N N 21 D1T C4 H42 SING N N 22 D1T C3 C2 SING N N 23 D1T C3 H31 SING N N 24 D1T C3 H32 SING N N 25 D1T C2 C1 SING N N 26 D1T C2 H21 SING N N 27 D1T C2 H22 SING N N 28 D1T C1 S1 SING N N 29 D1T C1 H11 SING N N 30 D1T C1 H12 SING N N 31 D1T S1 HS1 SING N N 32 # 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 D1T SMILES ACDLabs 10.04 SCCCCCCCCCC D1T SMILES_CANONICAL CACTVS 3.341 CCCCCCCCCCS D1T SMILES CACTVS 3.341 CCCCCCCCCCS D1T SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 CCCCCCCCCCS D1T SMILES "OpenEye OEToolkits" 1.5.0 CCCCCCCCCCS D1T InChI InChI 1.03 InChI=1S/C10H22S/c1-2-3-4-5-6-7-8-9-10-11/h11H,2-10H2,1H3 D1T InChIKey InChI 1.03 VTXVGVNLYGSIAR-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 D1T "SYSTEMATIC NAME" ACDLabs 10.04 decane-1-thiol D1T "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 decane-1-thiol # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site D1T "Create component" 2007-07-26 RCSB D1T "Modify descriptor" 2011-06-04 RCSB #