data_1F8 # _chem_comp.id 1F8 _chem_comp.name "2-methyl-N-(2-sulfanylethyl)-1-benzofuran-3-carboxamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C12 H13 N O2 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2010-09-08 _chem_comp.pdbx_modified_date 2011-06-04 _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 235.302 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 1F8 _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 3ORX _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 1F8 SD SD S 0 1 N N N 7.351 102.144 53.549 -5.485 -0.666 0.290 SD 1F8 1 1F8 C15 C15 C 0 1 N N N 8.858 101.294 53.236 -3.784 -0.425 0.872 C15 1F8 2 1F8 C16 C16 C 0 1 N N N 8.787 99.930 53.907 -2.882 -0.084 -0.316 C16 1F8 3 1F8 N17 N17 N 0 1 N N N 8.981 100.167 55.326 -1.508 0.111 0.154 N17 1F8 4 1F8 C18 C18 C 0 1 N N N 8.969 99.224 56.260 -0.533 0.421 -0.723 C18 1F8 5 1F8 O19 O19 O 0 1 N N N 8.775 98.055 55.977 -0.794 0.540 -1.905 O19 1F8 6 1F8 C20 C20 C 0 1 Y N N 9.193 99.603 57.678 0.846 0.617 -0.251 C20 1F8 7 1F8 C21 C21 C 0 1 Y N N 8.256 99.236 58.770 1.902 -0.409 -0.134 C21 1F8 8 1F8 C22 C22 C 0 1 Y N N 8.869 99.772 59.889 3.027 0.268 0.359 C22 1F8 9 1F8 O23 O23 O 0 1 Y N N 10.029 100.393 59.643 2.686 1.563 0.521 O23 1F8 10 1F8 C24 C24 C 0 1 Y N N 10.325 100.335 58.299 1.415 1.781 0.162 C24 1F8 11 1F8 C25 C25 C 0 1 Y N N 8.275 99.641 61.138 4.203 -0.439 0.579 C25 1F8 12 1F8 C26 C26 C 0 1 Y N N 7.061 98.963 61.226 4.253 -1.791 0.314 C26 1F8 13 1F8 C27 C27 C 0 1 Y N N 6.457 98.427 60.087 3.139 -2.458 -0.173 C27 1F8 14 1F8 C28 C28 C 0 1 Y N N 7.053 98.555 58.833 1.964 -1.773 -0.397 C28 1F8 15 1F8 C29 C29 C 0 1 N N N 11.593 100.983 57.802 0.718 3.116 0.212 C29 1F8 16 1F8 HSD HSD H 0 1 N N N 7.543 103.272 52.931 -6.154 -0.954 1.421 HSD 1F8 17 1F8 H15 H15 H 0 1 N N N 8.999 101.170 52.152 -3.759 0.392 1.594 H15 1F8 18 1F8 H15A H15A H 0 0 N N N 9.702 101.868 53.645 -3.429 -1.340 1.347 H15A 1F8 19 1F8 H16 H16 H 0 1 N N N 7.810 99.459 53.724 -2.907 -0.901 -1.037 H16 1F8 20 1F8 H16A H16A H 0 0 N N N 9.571 99.265 53.515 -3.237 0.831 -0.790 H16A 1F8 21 1F8 HN17 HN17 H 0 0 N N N 9.135 101.110 55.621 -1.300 0.016 1.097 HN17 1F8 22 1F8 H25 H25 H 0 1 N N N 8.743 100.055 62.019 5.077 0.070 0.958 H25 1F8 23 1F8 H26 H26 H 0 1 N N N 6.581 98.851 62.187 5.169 -2.336 0.487 H26 1F8 24 1F8 H27 H27 H 0 1 N N N 5.515 97.906 60.179 3.192 -3.517 -0.377 H27 1F8 25 1F8 H28 H28 H 0 1 N N N 6.595 98.140 57.948 1.096 -2.293 -0.776 H28 1F8 26 1F8 H29 H29 H 0 1 N N N 12.129 101.437 58.648 0.248 3.244 1.187 H29 1F8 27 1F8 H29A H29A H 0 0 N N N 12.232 100.223 57.329 1.446 3.912 0.052 H29A 1F8 28 1F8 H29B H29B H 0 0 N N N 11.343 101.762 57.066 -0.043 3.158 -0.567 H29B 1F8 29 # 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 1F8 C15 SD SING N N 1 1F8 SD HSD SING N N 2 1F8 C15 C16 SING N N 3 1F8 C15 H15 SING N N 4 1F8 C15 H15A SING N N 5 1F8 C16 N17 SING N N 6 1F8 C16 H16 SING N N 7 1F8 C16 H16A SING N N 8 1F8 N17 C18 SING N N 9 1F8 N17 HN17 SING N N 10 1F8 O19 C18 DOUB N N 11 1F8 C18 C20 SING N N 12 1F8 C20 C24 DOUB Y N 13 1F8 C20 C21 SING Y N 14 1F8 C21 C28 SING Y N 15 1F8 C21 C22 DOUB Y N 16 1F8 O23 C22 SING Y N 17 1F8 C22 C25 SING Y N 18 1F8 C24 O23 SING Y N 19 1F8 C29 C24 SING N N 20 1F8 C25 C26 DOUB Y N 21 1F8 C25 H25 SING N N 22 1F8 C27 C26 SING Y N 23 1F8 C26 H26 SING N N 24 1F8 C28 C27 DOUB Y N 25 1F8 C27 H27 SING N N 26 1F8 C28 H28 SING N N 27 1F8 C29 H29 SING N N 28 1F8 C29 H29A SING N N 29 1F8 C29 H29B SING N N 30 # 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 1F8 SMILES ACDLabs 12.01 "O=C(c1c2ccccc2oc1C)NCCS" 1F8 SMILES_CANONICAL CACTVS 3.370 "Cc1oc2ccccc2c1C(=O)NCCS" 1F8 SMILES CACTVS 3.370 "Cc1oc2ccccc2c1C(=O)NCCS" 1F8 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "Cc1c(c2ccccc2o1)C(=O)NCCS" 1F8 SMILES "OpenEye OEToolkits" 1.7.0 "Cc1c(c2ccccc2o1)C(=O)NCCS" 1F8 InChI InChI 1.03 "InChI=1S/C12H13NO2S/c1-8-11(12(14)13-6-7-16)9-4-2-3-5-10(9)15-8/h2-5,16H,6-7H2,1H3,(H,13,14)" 1F8 InChIKey InChI 1.03 MMIVKJYKVVAJCP-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 1F8 "SYSTEMATIC NAME" ACDLabs 12.01 "2-methyl-N-(2-sulfanylethyl)-1-benzofuran-3-carboxamide" 1F8 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.0 "2-methyl-N-(2-sulfanylethyl)-1-benzofuran-3-carboxamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 1F8 "Create component" 2010-09-08 RCSB 1F8 "Modify aromatic_flag" 2011-06-04 RCSB 1F8 "Modify descriptor" 2011-06-04 RCSB #