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                    2008-10-14 
_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 InChI            InChI                1.02b InChI=1/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                1.02b DIOZFKOOIBATNZ-UHFFFAOYAO                                                                         
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                                                                      
# 
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       
# 
