data_LE2 # _chem_comp.id LE2 _chem_comp.name "N-(2-phenylethyl)thioformamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C9 H11 N S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms "Phenylethyl isothiocyanate, bound form; N-(2-phenylethyl)thiocarbamyl group" _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2011-07-08 _chem_comp.pdbx_modified_date 2020-06-17 _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 165.255 _chem_comp.one_letter_code ? _chem_comp.three_letter_code LE2 _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 3SMB _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 LE2 C C C 0 1 N N N 23.952 -7.789 19.372 3.468 -0.444 -0.002 C LE2 1 LE2 N N N 0 1 N N N 24.585 -6.560 19.609 2.294 -1.107 -0.006 N LE2 2 LE2 S S S 0 1 N N N 24.554 -9.248 20.017 3.484 1.155 0.006 S LE2 3 LE2 C1 C1 C 0 1 N N N 25.887 -6.722 20.268 1.033 -0.362 -0.002 C1 LE2 4 LE2 C2 C2 C 0 1 N N N 27.021 -6.494 19.264 -0.140 -1.344 -0.007 C2 LE2 5 LE2 C3 C3 C 0 1 Y N N 26.775 -5.332 18.331 -1.437 -0.578 -0.003 C3 LE2 6 LE2 C4 C4 C 0 1 Y N N 26.705 -4.031 18.820 -2.033 -0.220 -1.198 C4 LE2 7 LE2 C5 C5 C 0 1 Y N N 26.539 -2.965 17.944 -3.223 0.483 -1.194 C5 LE2 8 LE2 C6 C6 C 0 1 Y N N 26.439 -3.194 16.576 -3.817 0.829 0.005 C6 LE2 9 LE2 C7 C7 C 0 1 Y N N 26.504 -4.493 16.085 -3.222 0.470 1.200 C7 LE2 10 LE2 C8 C8 C 0 1 Y N N 26.672 -5.559 16.963 -2.035 -0.238 1.196 C8 LE2 11 LE2 H1 H1 H 0 1 N N N 25.973 -5.990 21.084 0.981 0.261 0.891 H1 LE2 12 LE2 H1A H1A H 0 1 N N N 25.963 -7.741 20.674 0.981 0.270 -0.888 H1A LE2 13 LE2 H2 H2 H 0 1 N N N 27.943 -6.291 19.829 -0.088 -1.967 -0.901 H2 LE2 14 LE2 H2A H2A H 0 1 N N N 27.129 -7.405 18.656 -0.088 -1.977 0.879 H2A LE2 15 LE2 H4 H4 H 0 1 N N N 26.780 -3.849 19.882 -1.568 -0.489 -2.135 H4 LE2 16 LE2 H5 H5 H 0 1 N N N 26.488 -1.956 18.327 -3.687 0.763 -2.128 H5 LE2 17 LE2 H6 H6 H 0 1 N N N 26.311 -2.364 15.896 -4.747 1.378 0.008 H6 LE2 18 LE2 H7 H7 H 0 1 N N N 26.424 -4.674 15.023 -3.687 0.740 2.137 H7 LE2 19 LE2 H8 H8 H 0 1 N N N 26.723 -6.568 16.580 -1.571 -0.518 2.130 H8 LE2 20 LE2 H10 H10 H 0 1 N Y N 23.059 -7.812 18.765 4.398 -0.994 -0.001 H10 LE2 21 LE2 H11 H11 H 0 1 N N N 24.194 -5.674 19.358 2.285 -2.077 -0.012 H11 LE2 22 # # 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 LE2 C N SING N N 1 LE2 C S DOUB N N 2 LE2 N C1 SING N N 3 LE2 C1 H1 SING N N 4 LE2 C1 H1A SING N N 5 LE2 C2 C1 SING N N 6 LE2 C2 H2 SING N N 7 LE2 C2 H2A SING N N 8 LE2 C3 C2 SING N N 9 LE2 C3 C4 SING Y N 10 LE2 C4 H4 SING N N 11 LE2 C5 C4 DOUB Y N 12 LE2 C5 H5 SING N N 13 LE2 C6 C5 SING Y N 14 LE2 C6 H6 SING N N 15 LE2 C7 C6 DOUB Y N 16 LE2 C7 C8 SING Y N 17 LE2 C7 H7 SING N N 18 LE2 C8 C3 DOUB Y N 19 LE2 C8 H8 SING N N 20 LE2 C H10 SING N N 21 LE2 N H11 SING N N 22 # # 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 LE2 SMILES ACDLabs 12.01 S=CNCCc1ccccc1 LE2 InChI InChI 1.03 "InChI=1S/C9H11NS/c11-8-10-7-6-9-4-2-1-3-5-9/h1-5,8H,6-7H2,(H,10,11)" LE2 InChIKey InChI 1.03 WVJCPUDEWCGDGL-UHFFFAOYSA-N LE2 SMILES_CANONICAL CACTVS 3.370 S=CNCCc1ccccc1 LE2 SMILES CACTVS 3.370 S=CNCCc1ccccc1 LE2 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.2 "c1ccc(cc1)CCNC=S" LE2 SMILES "OpenEye OEToolkits" 1.7.2 "c1ccc(cc1)CCNC=S" # # 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 LE2 "SYSTEMATIC NAME" ACDLabs 12.01 "N-(2-phenylethyl)thioformamide" LE2 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.2 N-phenethylmethanethioamide # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site LE2 "Create component" 2011-07-08 RCSB LE2 "Other modification" 2011-10-05 RCSB LE2 "Other modification" 2011-10-27 RCSB LE2 "Modify synonyms" 2020-06-05 PDBE # # loop_ _pdbx_chem_comp_synonyms.ordinal _pdbx_chem_comp_synonyms.comp_id _pdbx_chem_comp_synonyms.name _pdbx_chem_comp_synonyms.provenance _pdbx_chem_comp_synonyms.type 1 LE2 "Phenylethyl isothiocyanate, bound form" ? ? 2 LE2 "N-(2-phenylethyl)thiocarbamyl group" ? ? ##