data_F3F # _chem_comp.id F3F _chem_comp.name "S-[5-(TRIFLUOROMETHYL)-4H-1,2,4-TRIAZOL-3-YL] 5-(PHENYLETHYNYL)FURAN-2-CARBOTHIOATE" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C16 H8 F3 N3 O2 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2006-05-16 _chem_comp.pdbx_modified_date 2011-06-04 _chem_comp.pdbx_ambiguous_flag ? _chem_comp.pdbx_release_status REL _chem_comp.pdbx_replaced_by ? _chem_comp.pdbx_replaces ? _chem_comp.formula_weight 363.314 _chem_comp.one_letter_code ? _chem_comp.three_letter_code F3F _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 2GZ8 _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 F3F CAA CAA C 0 1 Y N N -24.756 -35.031 5.506 7.662 0.213 -0.001 CAA F3F 1 F3F CAB CAB C 0 1 Y N N -25.249 -34.489 6.700 8.889 -0.416 0.000 CAB F3F 2 F3F CAC CAC C 0 1 Y N N -25.894 -35.312 7.631 8.963 -1.798 0.000 CAC F3F 3 F3F CAD CAD C 0 1 Y N N -26.046 -36.678 7.364 7.807 -2.560 0.000 CAD F3F 4 F3F CAE CAE C 0 1 Y N N -25.557 -37.221 6.165 6.572 -1.946 0.005 CAE F3F 5 F3F CAF CAF C 0 1 Y N N -24.912 -36.401 5.234 6.490 -0.550 -0.001 CAF F3F 6 F3F CAG CAG C 0 1 N N N -24.395 -36.956 4.008 5.212 0.096 0.000 CAG F3F 7 F3F CAH CAH C 0 1 N N N -23.976 -37.516 2.955 4.164 0.625 0.000 CAH F3F 8 F3F CAI CAI C 0 1 Y N N -23.313 -37.958 1.754 2.885 1.270 0.000 CAI F3F 9 F3F OAM OAM O 0 1 Y N N -22.245 -38.863 1.876 1.691 0.651 0.000 OAM F3F 10 F3F CAJ CAJ C 0 1 Y N N -23.484 -37.632 0.472 2.669 2.635 0.000 CAJ F3F 11 F3F CAK CAK C 0 1 Y N N -22.602 -38.326 -0.271 1.286 2.827 -0.006 CAK F3F 12 F3F CAL CAL C 0 1 Y N N -21.878 -39.089 0.544 0.707 1.575 0.000 CAL F3F 13 F3F CAN CAN C 0 1 N N N -20.749 -40.040 0.140 -0.730 1.296 0.000 CAN F3F 14 F3F OAY OAY O 0 1 N N N -20.318 -40.049 -1.016 -1.528 2.215 0.000 OAY F3F 15 F3F SAO SAO S 0 1 N N N -20.015 -41.156 1.315 -1.304 -0.370 0.001 SAO F3F 16 F3F CAP CAP C 0 1 Y N N -20.914 -42.596 0.864 -3.044 -0.094 0.001 CAP F3F 17 F3F NAT NAT N 0 1 Y N N -20.573 -43.836 1.165 -4.017 -1.051 0.001 NAT F3F 18 F3F CAS CAS C 0 1 Y N N -21.556 -44.586 0.663 -5.203 -0.373 0.001 CAS F3F 19 F3F CAU CAU C 0 1 N N N -21.624 -46.100 0.838 -6.581 -0.984 0.001 CAU F3F 20 F3F FAW FAW F 0 1 N N N -22.350 -46.740 -0.098 -6.869 -1.484 1.275 FAW F3F 21 F3F FAX FAX F 0 1 N N N -20.373 -46.544 0.775 -6.629 -2.026 -0.931 FAX F3F 22 F3F FAV FAV F 0 1 N N N -22.145 -46.360 2.059 -7.524 -0.008 -0.342 FAV F3F 23 F3F NAR NAR N 0 1 Y N N -22.438 -43.795 0.059 -4.923 0.900 -0.006 NAR F3F 24 F3F NAQ NAQ N 0 1 Y N N -22.055 -42.621 0.176 -3.649 1.071 0.000 NAQ F3F 25 F3F HAA HAA H 0 1 N N N -24.255 -34.394 4.792 7.607 1.291 -0.001 HAA F3F 26 F3F HAB HAB H 0 1 N N N -25.131 -33.435 6.903 9.796 0.171 0.000 HAB F3F 27 F3F HAC HAC H 0 1 N N N -26.273 -34.895 8.552 9.927 -2.285 0.000 HAC F3F 28 F3F HAD HAD H 0 1 N N N -26.541 -37.316 8.082 7.872 -3.638 -0.001 HAD F3F 29 F3F HAE HAE H 0 1 N N N -25.679 -38.275 5.961 5.671 -2.541 0.006 HAE F3F 30 F3F HAJ HAJ H 0 1 N N N -24.210 -36.928 0.093 3.425 3.406 0.000 HAJ F3F 31 F3F HAK HAK H 0 1 N N N -22.499 -38.273 -1.345 0.769 3.775 -0.007 HAK F3F 32 F3F HAT HAT H 0 1 N N N -19.760 -44.144 1.659 -3.893 -2.012 0.002 HAT F3F 33 # 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 F3F CAA CAB SING Y N 1 F3F CAA CAF DOUB Y N 2 F3F CAA HAA SING N N 3 F3F CAB CAC DOUB Y N 4 F3F CAB HAB SING N N 5 F3F CAC CAD SING Y N 6 F3F CAC HAC SING N N 7 F3F CAD CAE DOUB Y N 8 F3F CAD HAD SING N N 9 F3F CAE CAF SING Y N 10 F3F CAE HAE SING N N 11 F3F CAF CAG SING N N 12 F3F CAG CAH TRIP N N 13 F3F CAH CAI SING N N 14 F3F CAI OAM SING Y N 15 F3F CAI CAJ DOUB Y N 16 F3F OAM CAL SING Y N 17 F3F CAJ CAK SING Y N 18 F3F CAJ HAJ SING N N 19 F3F CAK CAL DOUB Y N 20 F3F CAK HAK SING N N 21 F3F CAL CAN SING N N 22 F3F CAN OAY DOUB N N 23 F3F CAN SAO SING N N 24 F3F SAO CAP SING N N 25 F3F CAP NAT SING Y N 26 F3F CAP NAQ DOUB Y N 27 F3F NAT CAS SING Y N 28 F3F NAT HAT SING N N 29 F3F CAS CAU SING N N 30 F3F CAS NAR DOUB Y N 31 F3F CAU FAW SING N N 32 F3F CAU FAX SING N N 33 F3F CAU FAV SING N N 34 F3F NAR NAQ SING Y N 35 # 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 F3F SMILES ACDLabs 10.04 "FC(F)(F)c3nnc(SC(=O)c2oc(C#Cc1ccccc1)cc2)n3" F3F SMILES_CANONICAL CACTVS 3.341 "FC(F)(F)c1[nH]c(SC(=O)c2oc(cc2)C#Cc3ccccc3)nn1" F3F SMILES CACTVS 3.341 "FC(F)(F)c1[nH]c(SC(=O)c2oc(cc2)C#Cc3ccccc3)nn1" F3F SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "c1ccc(cc1)C#Cc2ccc(o2)C(=O)Sc3[nH]c(nn3)C(F)(F)F" F3F SMILES "OpenEye OEToolkits" 1.5.0 "c1ccc(cc1)C#Cc2ccc(o2)C(=O)Sc3[nH]c(nn3)C(F)(F)F" F3F InChI InChI 1.03 "InChI=1S/C16H8F3N3O2S/c17-16(18,19)14-20-15(22-21-14)25-13(23)12-9-8-11(24-12)7-6-10-4-2-1-3-5-10/h1-5,8-9H,(H,20,21,22)" F3F InChIKey InChI 1.03 VNGWUVBXUIDQTK-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 F3F "SYSTEMATIC NAME" ACDLabs 10.04 "S-[5-(trifluoromethyl)-4H-1,2,4-triazol-3-yl] 5-(phenylethynyl)furan-2-carbothioate" F3F "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "S-[[5-(trifluoromethyl)-4H-1,2,4-triazol-3-yl]] 5-(2-phenylethynyl)furan-2-carbothioate" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site F3F "Create component" 2006-05-16 RCSB F3F "Modify descriptor" 2011-06-04 RCSB #