data_LE3 # _chem_comp.id LE3 _chem_comp.name "N-{4-[(R)-methylsulfinyl]butyl}thioformamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C6 H13 N O S2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms "L-Sulforaphane, bound form" _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 179.304 _chem_comp.one_letter_code ? _chem_comp.three_letter_code LE3 _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 3SMC _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 LE3 C C C 0 1 N N N -63.783 29.577 41.587 4.193 0.614 -0.169 C LE3 1 LE3 N N N 0 1 N N N -63.093 28.868 42.579 2.928 1.075 -0.234 N LE3 2 LE3 S S S 0 1 N N N -63.144 29.731 40.016 4.467 -0.924 0.172 S LE3 3 LE3 C1 C1 C 0 1 N N N -62.003 28.074 41.996 1.804 0.169 0.013 C1 LE3 4 LE3 C2 C2 C 0 1 N N N -61.916 26.728 42.706 0.489 0.938 -0.122 C2 LE3 5 LE3 C3 C3 C 0 1 N N N -62.212 26.866 44.194 -0.685 -0.009 0.136 C3 LE3 6 LE3 C4 C4 C 0 1 N N N -61.742 25.640 44.968 -2.000 0.760 0.000 C4 LE3 7 LE3 S5 S5 S 0 1 N N R -62.609 24.115 44.492 -3.392 -0.362 0.306 S5 LE3 8 LE3 O5A O5A O 0 1 N N N -64.086 24.344 44.585 -3.412 -1.375 -0.691 O5A LE3 9 LE3 C5B C5B C 0 1 N N N -62.113 23.052 45.826 -4.837 0.715 0.104 C5B LE3 10 LE3 H1 H1 H 0 1 N N N -62.200 27.912 40.926 1.827 -0.644 -0.713 H1 LE3 11 LE3 H1A H1A H 0 1 N N N -61.052 28.614 42.116 1.883 -0.242 1.020 H1A LE3 12 LE3 H2 H2 H 0 1 N N N -62.651 26.042 42.259 0.467 1.750 0.604 H2 LE3 13 LE3 H2A H2A H 0 1 N N N -60.900 26.325 42.582 0.410 1.349 -1.129 H2A LE3 14 LE3 H3 H3 H 0 1 N N N -61.688 27.753 44.580 -0.663 -0.821 -0.591 H3 LE3 15 LE3 H3A H3A H 0 1 N N N -63.297 26.979 44.332 -0.606 -0.419 1.142 H3A LE3 16 LE3 H4 H4 H 0 1 N N N -60.668 25.501 44.773 -2.023 1.573 0.727 H4 LE3 17 LE3 H4A H4A H 0 1 N N N -61.922 25.819 46.038 -2.079 1.171 -1.006 H4A LE3 18 LE3 H5B H5B H 0 1 N N N -62.992 22.790 46.433 -4.845 1.126 -0.905 H5B LE3 19 LE3 H5BA H5BA H 0 0 N N N -61.664 22.135 45.416 -5.747 0.137 0.268 H5BA LE3 20 LE3 H5BB H5BB H 0 0 N N N -61.376 23.573 46.455 -4.788 1.528 0.828 H5BB LE3 21 LE3 H12 H12 H 0 1 N Y N -64.734 30.032 41.822 5.021 1.283 -0.351 H12 LE3 22 LE3 H13 H13 H 0 1 N N N -63.313 28.898 43.554 2.762 2.007 -0.445 H13 LE3 23 # # 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 LE3 C N SING N N 1 LE3 S C DOUB N N 2 LE3 C1 N SING N N 3 LE3 C1 C2 SING N N 4 LE3 C1 H1 SING N N 5 LE3 C1 H1A SING N N 6 LE3 C2 C3 SING N N 7 LE3 C2 H2 SING N N 8 LE3 C2 H2A SING N N 9 LE3 C3 C4 SING N N 10 LE3 C3 H3 SING N N 11 LE3 C3 H3A SING N N 12 LE3 C4 H4 SING N N 13 LE3 C4 H4A SING N N 14 LE3 S5 C4 SING N N 15 LE3 S5 O5A DOUB N N 16 LE3 S5 C5B SING N N 17 LE3 C5B H5B SING N N 18 LE3 C5B H5BA SING N N 19 LE3 C5B H5BB SING N N 20 LE3 C H12 SING N N 21 LE3 N H13 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 LE3 SMILES ACDLabs 12.01 "O=S(CCCCNC=S)C" LE3 InChI InChI 1.03 "InChI=1S/C6H13NOS2/c1-10(8)5-3-2-4-7-6-9/h6H,2-5H2,1H3,(H,7,9)/t10-/m1/s1" LE3 InChIKey InChI 1.03 ZWRKPZDQBQKJAE-SNVBAGLBSA-N LE3 SMILES_CANONICAL CACTVS 3.370 "C[S@@](=O)CCCCNC=S" LE3 SMILES CACTVS 3.370 "C[S](=O)CCCCNC=S" LE3 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.2 "C[S@@](=O)CCCCNC=S" LE3 SMILES "OpenEye OEToolkits" 1.7.2 "CS(=O)CCCCNC=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 LE3 "SYSTEMATIC NAME" ACDLabs 12.01 "N-{4-[(R)-methylsulfinyl]butyl}thioformamide" LE3 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.2 "N-[4-[(R)-methylsulfinyl]butyl]methanethioamide" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site LE3 "Create component" 2011-07-08 RCSB LE3 "Other modification" 2011-10-05 RCSB LE3 "Modify leaving atom flag" 2011-10-27 RCSB LE3 "Initial release" 2012-09-28 RCSB LE3 "Modify synonyms" 2020-06-05 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id LE3 _pdbx_chem_comp_synonyms.name "L-Sulforaphane, bound form" _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##