data_FC1 # _chem_comp.id FC1 _chem_comp.name THIOCOUMARIN _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C14 H17 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 2005-01-12 _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 263.355 _chem_comp.one_letter_code ? _chem_comp.three_letter_code FC1 _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details ? _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 2BHJ _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site EBI # 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 FC1 O6 O6 O 0 1 N N N -16.185 70.639 -23.276 -0.897 1.070 0.384 O6 FC1 1 FC1 S7 S7 S 0 1 Y N N -17.234 68.485 -27.098 -0.341 -0.497 -3.597 S7 FC1 2 FC1 C8 C8 C 0 1 Y N N -19.001 70.659 -27.316 2.321 -0.459 -2.828 C8 FC1 3 FC1 C9 C9 C 0 1 Y N N -19.115 72.418 -25.609 2.991 0.303 -0.655 C9 FC1 4 FC1 C5 C5 C 0 1 Y N N -15.818 68.784 -24.724 -1.853 0.421 -1.563 C5 FC1 5 FC1 C1 C1 C 0 1 Y N N -17.540 70.543 -25.330 0.660 0.315 -1.221 C1 FC1 6 FC1 C2 C2 C 0 1 Y N N -16.488 69.940 -24.448 -0.723 0.578 -0.864 C2 FC1 7 FC1 C3 C3 C 0 1 Y N N -17.993 69.994 -26.567 1.011 -0.204 -2.486 C3 FC1 8 FC1 C4 C4 C 0 1 Y N N -18.111 71.759 -24.853 1.697 0.559 -0.306 C4 FC1 9 FC1 C10 C10 C 0 1 Y N N -16.019 67.931 -25.933 -1.924 -0.074 -2.886 C10 FC1 10 FC1 C17 C17 C 0 1 N N N -15.924 73.431 -21.529 -0.271 -1.302 5.954 C17 FC1 11 FC1 C18 C18 C 0 1 N N N -14.138 73.415 -19.932 0.628 0.756 5.242 C18 FC1 12 FC1 N16 N16 N 0 1 N N N -14.913 72.576 -20.861 -0.517 -0.147 5.078 N16 FC1 13 FC1 C11 C11 C 0 1 N N N -15.635 69.992 -22.121 -0.665 -0.010 1.290 C11 FC1 14 FC1 C12 C12 C 0 1 Y N N -19.563 71.867 -26.842 3.317 -0.203 -1.905 C12 FC1 15 FC1 O13 O13 O 0 1 N N N -15.371 66.892 -26.114 -2.977 -0.203 -3.490 O13 FC1 16 FC1 C14 C14 C 0 1 N N N -16.391 70.508 -20.904 -0.716 0.509 2.728 C14 FC1 17 FC1 C15 C15 C 0 1 N N N -15.536 71.481 -20.066 -0.467 -0.647 3.698 C15 FC1 18 FC1 H8 H8 H 0 1 N N N -19.347 70.231 -28.272 2.565 -0.854 -3.803 H8 FC1 19 FC1 H9 H9 H 0 1 N N N -19.550 73.362 -25.239 3.779 0.499 0.057 H9 FC1 20 FC1 H5 H5 H 0 1 N N N -15.064 68.451 -23.992 -2.781 0.694 -1.081 H5 FC1 21 FC1 H4 H4 H 0 1 N N N -17.772 72.188 -23.895 1.471 0.954 0.673 H4 FC1 22 FC1 H171 1H17 H 0 0 N N N -16.511 72.796 -22.233 -0.298 -0.980 6.995 H171 FC1 23 FC1 H172 2H17 H 0 0 N N N -15.472 74.320 -22.028 -1.041 -2.055 5.786 H172 FC1 24 FC1 H173 3H17 H 0 0 N N N -16.570 73.978 -20.803 0.707 -1.726 5.729 H173 FC1 25 FC1 H181 1H18 H 0 0 N N N -13.378 72.772 -19.430 0.492 1.633 4.608 H181 FC1 26 FC1 H182 2H18 H 0 0 N N N -14.785 73.962 -19.206 0.699 1.068 6.284 H182 FC1 27 FC1 H183 3H18 H 0 0 N N N -13.686 74.303 -20.431 1.543 0.239 4.954 H183 FC1 28 FC1 H111 1H11 H 0 0 N N N -14.531 70.122 -22.034 0.316 -0.442 1.095 H111 FC1 29 FC1 H112 2H11 H 0 0 N N N -15.645 68.880 -22.200 -1.432 -0.771 1.151 H112 FC1 30 FC1 H12 H12 H 0 1 N N N -20.346 72.380 -27.426 4.349 -0.397 -2.156 H12 FC1 31 FC1 H141 1H14 H 0 0 N N N -16.778 69.668 -20.281 -1.698 0.942 2.923 H141 FC1 32 FC1 H142 2H14 H 0 0 N N N -17.362 70.971 -21.196 0.050 1.271 2.867 H142 FC1 33 FC1 H151 1H15 H 0 0 N N N -16.132 71.900 -19.222 0.513 -1.079 3.503 H151 FC1 34 FC1 H152 2H15 H 0 0 N N N -14.760 70.925 -19.490 -1.234 -1.408 3.559 H152 FC1 35 # 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 FC1 O6 C2 SING N N 1 FC1 O6 C11 SING N N 2 FC1 S7 C3 SING Y N 3 FC1 S7 C10 SING Y N 4 FC1 C8 C3 DOUB Y N 5 FC1 C8 C12 SING Y N 6 FC1 C8 H8 SING N N 7 FC1 C9 C4 SING Y N 8 FC1 C9 C12 DOUB Y N 9 FC1 C9 H9 SING N N 10 FC1 C5 C2 DOUB Y N 11 FC1 C5 C10 SING Y N 12 FC1 C5 H5 SING N N 13 FC1 C1 C2 SING Y N 14 FC1 C1 C3 SING Y N 15 FC1 C1 C4 DOUB Y N 16 FC1 C4 H4 SING N N 17 FC1 C10 O13 DOUB N N 18 FC1 C17 N16 SING N N 19 FC1 C17 H171 SING N N 20 FC1 C17 H172 SING N N 21 FC1 C17 H173 SING N N 22 FC1 C18 N16 SING N N 23 FC1 C18 H181 SING N N 24 FC1 C18 H182 SING N N 25 FC1 C18 H183 SING N N 26 FC1 N16 C15 SING N N 27 FC1 C11 C14 SING N N 28 FC1 C11 H111 SING N N 29 FC1 C11 H112 SING N N 30 FC1 C12 H12 SING N N 31 FC1 C14 C15 SING N N 32 FC1 C14 H141 SING N N 33 FC1 C14 H142 SING N N 34 FC1 C15 H151 SING N N 35 FC1 C15 H152 SING N N 36 # 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 FC1 SMILES ACDLabs 10.04 "O=C2Sc1ccccc1C(OCCCN(C)C)=C2" FC1 SMILES_CANONICAL CACTVS 3.341 "CN(C)CCCOC1=CC(=O)Sc2ccccc12" FC1 SMILES CACTVS 3.341 "CN(C)CCCOC1=CC(=O)Sc2ccccc12" FC1 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "CN(C)CCCOC1=CC(=O)Sc2c1cccc2" FC1 SMILES "OpenEye OEToolkits" 1.5.0 "CN(C)CCCOC1=CC(=O)Sc2c1cccc2" FC1 InChI InChI 1.03 "InChI=1S/C14H17NO2S/c1-15(2)8-5-9-17-12-10-14(16)18-13-7-4-3-6-11(12)13/h3-4,6-7,10H,5,8-9H2,1-2H3" FC1 InChIKey InChI 1.03 DIOZFKOOIBATNZ-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 FC1 "SYSTEMATIC NAME" ACDLabs 10.04 "4-[3-(dimethylamino)propoxy]-2H-thiochromen-2-one" FC1 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "4-(3-dimethylaminopropoxy)thiochromen-2-one" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site FC1 "Create component" 2005-01-12 EBI FC1 "Modify descriptor" 2011-06-04 RCSB #