data_BFG # _chem_comp.id BFG _chem_comp.name "3,3-diphenyl-N-(2-sulfanylethyl)propanamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C17 H19 N O S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2010-03-15 _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 285.404 _chem_comp.one_letter_code ? _chem_comp.three_letter_code BFG _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 3M5T _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 BFG C4 C4 C 0 1 Y N N 19.116 9.316 13.124 -1.225 -1.135 -0.221 C4 BFG 1 BFG C5 C5 C 0 1 Y N N 19.607 9.214 14.432 -1.260 -1.494 1.114 C5 BFG 2 BFG C6 C6 C 0 1 Y N N 20.166 10.329 15.065 -1.277 -2.829 1.471 C6 BFG 3 BFG C7 C7 C 0 1 N N N 18.545 8.119 12.325 -1.206 0.320 -0.610 C7 BFG 4 BFG C8 C8 C 0 1 Y N N 17.644 7.221 13.184 -2.529 0.951 -0.261 C8 BFG 5 BFG C10 C10 C 0 1 Y N N 15.482 6.741 14.199 -4.105 1.688 1.384 C10 BFG 6 BFG C13 C13 C 0 1 Y N N 18.129 6.045 13.775 -3.381 1.371 -1.266 C13 BFG 7 BFG C15 C15 C 0 1 N N N 19.230 6.167 10.669 1.248 0.488 -0.295 C15 BFG 8 BFG C2 C2 C 0 1 Y N N 19.721 11.672 13.097 -1.214 -3.448 -0.841 C2 BFG 9 BFG C3 C3 C 0 1 Y N N 19.186 10.547 12.460 -1.202 -2.113 -1.199 C3 BFG 10 BFG C14 C14 C 0 1 N N N 19.612 7.366 11.496 -0.085 1.036 0.146 C14 BFG 11 BFG N17 N17 N 0 1 N N N 19.930 5.034 10.941 2.386 0.971 0.240 N17 BFG 12 BFG C18 C18 C 0 1 N N N 20.163 4.033 9.911 3.682 0.438 -0.189 C18 BFG 13 BFG C19 C19 C 0 1 N N N 21.606 4.109 9.347 4.803 1.154 0.567 C19 BFG 14 BFG S20 S20 S 0 1 N N N 21.714 3.081 7.840 6.407 0.494 0.036 S20 BFG 15 BFG O16 O16 O 0 1 N N N 18.050 6.114 10.207 1.296 -0.389 -1.132 O16 BFG 16 BFG C12 C12 C 0 1 Y N N 17.308 5.221 14.550 -4.595 1.949 -0.945 C12 BFG 17 BFG C11 C11 C 0 1 Y N N 15.966 5.557 14.757 -4.957 2.108 0.379 C11 BFG 18 BFG C9 C9 C 0 1 Y N N 16.300 7.559 13.418 -2.893 1.105 1.063 C9 BFG 19 BFG C1 C1 C 0 1 Y N N 20.211 11.560 14.404 -1.261 -3.806 0.493 C1 BFG 20 BFG H5 H5 H 0 1 N N N 19.554 8.270 14.954 -1.272 -0.730 1.877 H5 BFG 21 BFG H6 H6 H 0 1 N N N 20.563 10.239 16.065 -1.303 -3.109 2.513 H6 BFG 22 BFG H7 H7 H 0 1 N N N 17.877 8.542 11.560 -1.034 0.407 -1.683 H7 BFG 23 BFG H10 H10 H 0 1 N N N 14.456 7.030 14.375 -4.388 1.812 2.419 H10 BFG 24 BFG H13 H13 H 0 1 N N N 19.163 5.769 13.628 -3.099 1.247 -2.300 H13 BFG 25 BFG H2 H2 H 0 1 N N N 19.756 12.621 12.584 -1.197 -4.211 -1.605 H2 BFG 26 BFG H3 H3 H 0 1 N N N 18.823 10.629 11.446 -1.176 -1.833 -2.241 H3 BFG 27 BFG H14 H14 H 0 1 N N N 20.021 8.103 10.789 -0.127 2.104 -0.067 H14 BFG 28 BFG H14A H14A H 0 0 N N N 20.360 7.009 12.219 -0.208 0.874 1.217 H14A BFG 29 BFG HN17 HN17 H 0 0 N N N 20.290 4.886 11.862 2.348 1.672 0.909 HN17 BFG 30 BFG H18 H18 H 0 1 N N N 20.008 3.035 10.348 3.724 -0.630 0.024 H18 BFG 31 BFG H18A H18A H 0 0 N N N 19.454 4.203 9.088 3.805 0.600 -1.260 H18A BFG 32 BFG H19 H19 H 0 1 N N N 21.851 5.153 9.100 4.761 2.222 0.354 H19 BFG 33 BFG H19A H19A H 0 0 N N N 22.316 3.736 10.100 4.680 0.992 1.638 H19A BFG 34 BFG HS20 HS20 H 0 0 N N N 22.956 3.243 7.491 7.284 1.202 0.770 HS20 BFG 35 BFG H12 H12 H 0 1 N N N 17.711 4.321 14.991 -5.261 2.278 -1.730 H12 BFG 36 BFG H11 H11 H 0 1 N N N 15.319 4.915 15.336 -5.904 2.563 0.630 H11 BFG 37 BFG H9 H9 H 0 1 N N N 15.895 8.463 12.988 -2.230 0.773 1.848 H9 BFG 38 BFG H1 H1 H 0 1 N N N 20.624 12.425 14.902 -1.274 -4.849 0.772 H1 BFG 39 # 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 BFG C4 C5 DOUB Y N 1 BFG C4 C7 SING N N 2 BFG C4 C3 SING Y N 3 BFG C5 C6 SING Y N 4 BFG C6 C1 DOUB Y N 5 BFG C7 C8 SING N N 6 BFG C7 C14 SING N N 7 BFG C8 C13 DOUB Y N 8 BFG C8 C9 SING Y N 9 BFG C10 C11 SING Y N 10 BFG C10 C9 DOUB Y N 11 BFG C13 C12 SING Y N 12 BFG C15 C14 SING N N 13 BFG C15 N17 SING N N 14 BFG C15 O16 DOUB N N 15 BFG C2 C3 DOUB Y N 16 BFG C2 C1 SING Y N 17 BFG N17 C18 SING N N 18 BFG C18 C19 SING N N 19 BFG C19 S20 SING N N 20 BFG C12 C11 DOUB Y N 21 BFG C5 H5 SING N N 22 BFG C6 H6 SING N N 23 BFG C7 H7 SING N N 24 BFG C10 H10 SING N N 25 BFG C13 H13 SING N N 26 BFG C2 H2 SING N N 27 BFG C3 H3 SING N N 28 BFG C14 H14 SING N N 29 BFG C14 H14A SING N N 30 BFG N17 HN17 SING N N 31 BFG C18 H18 SING N N 32 BFG C18 H18A SING N N 33 BFG C19 H19 SING N N 34 BFG C19 H19A SING N N 35 BFG S20 HS20 SING N N 36 BFG C12 H12 SING N N 37 BFG C11 H11 SING N N 38 BFG C9 H9 SING N N 39 BFG C1 H1 SING N N 40 # 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 BFG SMILES ACDLabs 12.01 "O=C(NCCS)CC(c1ccccc1)c2ccccc2" BFG SMILES_CANONICAL CACTVS 3.370 "SCCNC(=O)CC(c1ccccc1)c2ccccc2" BFG SMILES CACTVS 3.370 "SCCNC(=O)CC(c1ccccc1)c2ccccc2" BFG SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "c1ccc(cc1)C(CC(=O)NCCS)c2ccccc2" BFG SMILES "OpenEye OEToolkits" 1.7.0 "c1ccc(cc1)C(CC(=O)NCCS)c2ccccc2" BFG InChI InChI 1.03 "InChI=1S/C17H19NOS/c19-17(18-11-12-20)13-16(14-7-3-1-4-8-14)15-9-5-2-6-10-15/h1-10,16,20H,11-13H2,(H,18,19)" BFG InChIKey InChI 1.03 OBWWQAVWKRLIJP-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 BFG "SYSTEMATIC NAME" ACDLabs 12.01 "3,3-diphenyl-N-(2-sulfanylethyl)propanamide" BFG "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.0 "3,3-diphenyl-N-(2-sulfanylethyl)propanamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site BFG "Create component" 2010-03-15 RCSB BFG "Modify aromatic_flag" 2011-06-04 RCSB BFG "Modify descriptor" 2011-06-04 RCSB #