data_8E7 # _chem_comp.id 8E7 _chem_comp.name "2-(decylamino)ethane-1-thiol" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C12 H27 N S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2017-01-27 _chem_comp.pdbx_modified_date 2017-06-09 _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 217.414 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 8E7 _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 5UM6 _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 8E7 C14 C1 C 0 1 N N N 124.643 208.861 259.061 8.831 0.305 0.006 C14 8E7 1 8E7 C13 C2 C 0 1 N N N 123.349 209.106 258.293 7.564 -0.554 -0.011 C13 8E7 2 8E7 C12 C3 C 0 1 N N N 122.336 209.847 259.158 6.333 0.354 0.008 C12 8E7 3 8E7 C11 C4 C 0 1 N N N 120.986 209.141 259.200 5.066 -0.505 -0.009 C11 8E7 4 8E7 C10 C5 C 0 1 N N N 120.370 209.181 260.595 3.835 0.402 0.010 C10 8E7 5 8E7 S01 S1 S 0 1 N N N 113.791 206.763 254.666 -7.583 -0.317 0.001 S01 8E7 6 8E7 C02 C6 C 0 1 N N N 115.513 207.343 254.629 -6.055 0.660 0.020 C02 8E7 7 8E7 C03 C7 C 0 1 N N N 116.070 207.332 256.048 -4.848 -0.280 0.000 C03 8E7 8 8E7 N04 N1 N 0 1 N N N 116.428 208.672 256.468 -3.610 0.512 0.016 N04 8E7 9 8E7 C05 C8 C 0 1 N N N 115.526 209.081 257.530 -2.428 -0.359 -0.003 C05 8E7 10 8E7 C06 C9 C 0 1 N N N 115.929 208.408 258.838 -1.161 0.500 0.014 C06 8E7 11 8E7 C07 C10 C 0 1 N N N 116.667 209.363 259.768 0.070 -0.408 -0.005 C07 8E7 12 8E7 C08 C11 C 0 1 N N N 118.154 209.356 259.442 1.337 0.451 0.012 C08 8E7 13 8E7 C09 C12 C 0 1 N N N 119.015 209.879 260.585 2.568 -0.456 -0.007 C09 8E7 14 8E7 H1 H1 H 0 1 N N N 125.357 208.326 258.417 8.842 0.952 -0.871 H1 8E7 15 8E7 H2 H2 H 0 1 N N N 125.076 209.825 259.366 8.843 0.916 0.909 H2 8E7 16 8E7 H3 H3 H 0 1 N N N 124.430 208.255 259.954 9.708 -0.342 -0.008 H3 8E7 17 8E7 H4 H4 H 0 1 N N N 123.569 209.709 257.399 7.552 -1.165 -0.914 H4 8E7 18 8E7 H5 H5 H 0 1 N N N 122.923 208.139 257.987 7.552 -1.201 0.866 H5 8E7 19 8E7 H6 H6 H 0 1 N N N 122.730 209.918 260.182 6.345 0.964 0.911 H6 8E7 20 8E7 H7 H7 H 0 1 N N N 122.194 210.858 258.749 6.345 1.001 -0.869 H7 8E7 21 8E7 H8 H8 H 0 1 N N N 120.303 209.637 258.495 5.054 -1.116 -0.912 H8 8E7 22 8E7 H9 H9 H 0 1 N N N 121.123 208.091 258.901 5.055 -1.152 0.868 H9 8E7 23 8E7 H10 H10 H 0 1 N N N 120.239 208.151 260.958 3.847 1.013 0.913 H10 8E7 24 8E7 H11 H11 H 0 1 N N N 121.048 209.725 261.270 3.846 1.049 -0.867 H11 8E7 25 8E7 H12 H12 H 0 1 N N N 113.458 206.826 253.411 -8.544 0.623 0.020 H12 8E7 26 8E7 H13 H13 H 0 1 N N N 116.113 206.677 253.992 -6.026 1.307 -0.857 H13 8E7 27 8E7 H14 H14 H 0 1 N N N 115.549 208.366 254.226 -6.025 1.270 0.923 H14 8E7 28 8E7 H15 H15 H 0 1 N N N 115.308 206.931 256.732 -4.876 -0.926 0.877 H15 8E7 29 8E7 H16 H16 H 0 1 N N N 116.964 206.692 256.080 -4.877 -0.890 -0.903 H16 8E7 30 8E7 H17 H17 H 0 1 N N N 117.370 208.679 256.804 -3.590 1.166 -0.752 H17 8E7 31 8E7 H19 H19 H 0 1 N N N 115.576 210.173 257.651 -2.440 -1.006 0.874 H19 8E7 32 8E7 H20 H20 H 0 1 N N N 114.498 208.787 257.270 -2.440 -0.970 -0.905 H20 8E7 33 8E7 H21 H21 H 0 1 N N N 115.022 208.048 259.346 -1.150 1.147 -0.863 H21 8E7 34 8E7 H22 H22 H 0 1 N N N 116.586 207.555 258.611 -1.149 1.110 0.917 H22 8E7 35 8E7 H23 H23 H 0 1 N N N 116.269 210.380 259.637 0.058 -1.055 0.872 H23 8E7 36 8E7 H24 H24 H 0 1 N N N 116.520 209.044 260.810 0.058 -1.019 -0.907 H24 8E7 37 8E7 H25 H25 H 0 1 N N N 118.459 208.323 259.217 1.349 1.098 -0.865 H25 8E7 38 8E7 H26 H26 H 0 1 N N N 118.322 209.989 258.558 1.349 1.062 0.915 H26 8E7 39 8E7 H27 H27 H 0 1 N N N 119.166 210.961 260.459 2.556 -1.067 -0.910 H27 8E7 40 8E7 H28 H28 H 0 1 N N N 118.503 209.689 261.540 2.556 -1.104 0.870 H28 8E7 41 # 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 8E7 C02 S01 SING N N 1 8E7 C02 C03 SING N N 2 8E7 C03 N04 SING N N 3 8E7 N04 C05 SING N N 4 8E7 C05 C06 SING N N 5 8E7 C13 C14 SING N N 6 8E7 C13 C12 SING N N 7 8E7 C06 C07 SING N N 8 8E7 C12 C11 SING N N 9 8E7 C11 C10 SING N N 10 8E7 C08 C07 SING N N 11 8E7 C08 C09 SING N N 12 8E7 C09 C10 SING N N 13 8E7 C14 H1 SING N N 14 8E7 C14 H2 SING N N 15 8E7 C14 H3 SING N N 16 8E7 C13 H4 SING N N 17 8E7 C13 H5 SING N N 18 8E7 C12 H6 SING N N 19 8E7 C12 H7 SING N N 20 8E7 C11 H8 SING N N 21 8E7 C11 H9 SING N N 22 8E7 C10 H10 SING N N 23 8E7 C10 H11 SING N N 24 8E7 S01 H12 SING N N 25 8E7 C02 H13 SING N N 26 8E7 C02 H14 SING N N 27 8E7 C03 H15 SING N N 28 8E7 C03 H16 SING N N 29 8E7 N04 H17 SING N N 30 8E7 C05 H19 SING N N 31 8E7 C05 H20 SING N N 32 8E7 C06 H21 SING N N 33 8E7 C06 H22 SING N N 34 8E7 C07 H23 SING N N 35 8E7 C07 H24 SING N N 36 8E7 C08 H25 SING N N 37 8E7 C08 H26 SING N N 38 8E7 C09 H27 SING N N 39 8E7 C09 H28 SING N N 40 # 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 8E7 SMILES ACDLabs 12.01 CCCCCCCCCCNCCS 8E7 InChI InChI 1.03 InChI=1S/C12H27NS/c1-2-3-4-5-6-7-8-9-10-13-11-12-14/h13-14H,2-12H2,1H3 8E7 InChIKey InChI 1.03 WOWHRXFAFVDNAP-UHFFFAOYSA-N 8E7 SMILES_CANONICAL CACTVS 3.385 CCCCCCCCCCNCCS 8E7 SMILES CACTVS 3.385 CCCCCCCCCCNCCS 8E7 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 CCCCCCCCCCNCCS 8E7 SMILES "OpenEye OEToolkits" 2.0.6 CCCCCCCCCCNCCS # 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 8E7 "SYSTEMATIC NAME" ACDLabs 12.01 "2-(decylamino)ethane-1-thiol" 8E7 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "2-(decylamino)ethanethiol" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 8E7 "Create component" 2017-01-27 RCSB 8E7 "Initial release" 2017-06-14 RCSB #