data_RF2 # _chem_comp.id RF2 _chem_comp.name "3-(4-fluorophenyl)-5-phenyl-4H-1,2,4-triazole" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C14 H10 F N3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2009-02-03 _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 239.248 _chem_comp.one_letter_code ? _chem_comp.three_letter_code RF2 _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 3G1L _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 RF2 C6 C6 C 0 1 Y N N 33.767 70.810 10.810 2.988 1.225 -0.002 C6 RF2 1 RF2 C5 C5 C 0 1 Y N N 33.999 69.627 11.531 4.325 0.884 -0.003 C5 RF2 2 RF2 C4 C4 C 0 1 Y N N 33.678 69.615 12.891 4.702 -0.450 -0.002 C4 RF2 3 RF2 F F F 0 1 N N N 33.907 68.494 13.613 6.012 -0.779 -0.003 F RF2 4 RF2 C3 C3 C 0 1 Y N N 33.121 70.741 13.489 3.740 -1.447 0.001 C3 RF2 5 RF2 C8 C8 C 0 1 Y N N 32.891 71.909 12.756 2.401 -1.117 0.002 C8 RF2 6 RF2 C7 C7 C 0 1 Y N N 33.239 71.961 11.408 2.015 0.224 0.000 C7 RF2 7 RF2 C2 C2 C 0 1 Y N N 32.975 73.105 10.623 0.581 0.584 0.001 C2 RF2 8 RF2 N3 N3 N 0 1 Y N N 32.421 74.254 11.033 -0.475 -0.287 0.002 N3 RF2 9 RF2 N2 N2 N 0 1 Y N N 33.139 73.220 9.290 0.082 1.801 0.005 N2 RF2 10 RF2 N1 N1 N 0 1 Y N N 32.739 74.346 8.886 -1.203 1.748 0.003 N1 RF2 11 RF2 C1 C1 C 0 1 Y N N 32.303 75.051 9.967 -1.600 0.494 0.002 C1 RF2 12 RF2 C9 C9 C 0 1 Y N N 31.676 76.304 9.957 -3.000 0.018 -0.000 C9 RF2 13 RF2 C10 C10 C 0 1 Y N N 31.222 76.813 8.730 -3.274 -1.351 0.004 C10 RF2 14 RF2 C11 C11 C 0 1 Y N N 30.519 78.011 8.639 -4.582 -1.789 0.002 C11 RF2 15 RF2 C12 C12 C 0 1 Y N N 30.224 78.701 9.805 -5.621 -0.875 -0.004 C12 RF2 16 RF2 C13 C13 C 0 1 Y N N 30.627 78.177 11.038 -5.356 0.483 -0.008 C13 RF2 17 RF2 C14 C14 C 0 1 Y N N 31.331 76.971 11.122 -4.052 0.934 0.000 C14 RF2 18 RF2 H6 H6 H 0 1 N N N 34.004 70.833 9.757 2.695 2.264 0.001 H6 RF2 19 RF2 H5 H5 H 0 1 N N N 34.413 68.754 11.049 5.078 1.657 -0.004 H5 RF2 20 RF2 H3 H3 H 0 1 N N N 32.862 70.712 14.537 4.039 -2.485 0.002 H3 RF2 21 RF2 H8 H8 H 0 1 N N N 32.445 72.769 13.233 1.652 -1.895 0.003 H8 RF2 22 RF2 H10 H10 H 0 1 N N N 31.425 76.257 7.827 -2.464 -2.065 0.008 H10 RF2 23 RF2 H11 H11 H 0 1 N N N 30.209 78.396 7.679 -4.796 -2.848 0.004 H11 RF2 24 RF2 H12 H12 H 0 1 N N N 29.687 79.637 9.762 -6.643 -1.223 -0.005 H12 RF2 25 RF2 H13 H13 H 0 1 N N N 30.390 78.715 11.944 -6.172 1.191 -0.013 H13 RF2 26 RF2 H14 H14 H 0 1 N N N 31.603 76.564 12.085 -3.847 1.995 0.002 H14 RF2 27 RF2 HN3 HN3 H 0 1 N N N 32.145 74.475 11.968 -0.435 -1.256 0.004 HN3 RF2 28 # 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 RF2 C6 C7 DOUB Y N 1 RF2 C6 C5 SING Y N 2 RF2 C6 H6 SING N N 3 RF2 C5 C4 DOUB Y N 4 RF2 C5 H5 SING N N 5 RF2 C4 C3 SING Y N 6 RF2 C4 F SING N N 7 RF2 C8 C3 DOUB Y N 8 RF2 C3 H3 SING N N 9 RF2 C7 C8 SING Y N 10 RF2 C8 H8 SING N N 11 RF2 C2 C7 SING Y N 12 RF2 N2 C2 DOUB Y N 13 RF2 C2 N3 SING Y N 14 RF2 C1 N3 SING Y N 15 RF2 N1 N2 SING Y N 16 RF2 N1 C1 DOUB Y N 17 RF2 C9 C1 SING Y N 18 RF2 C10 C9 DOUB Y N 19 RF2 C9 C14 SING Y N 20 RF2 C11 C10 SING Y N 21 RF2 C10 H10 SING N N 22 RF2 C11 C12 DOUB Y N 23 RF2 C11 H11 SING N N 24 RF2 C12 C13 SING Y N 25 RF2 C12 H12 SING N N 26 RF2 C13 C14 DOUB Y N 27 RF2 C13 H13 SING N N 28 RF2 C14 H14 SING N N 29 RF2 N3 HN3 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 RF2 SMILES ACDLabs 10.04 "Fc3ccc(c2nnc(c1ccccc1)n2)cc3" RF2 SMILES_CANONICAL CACTVS 3.341 "Fc1ccc(cc1)c2[nH]c(nn2)c3ccccc3" RF2 SMILES CACTVS 3.341 "Fc1ccc(cc1)c2[nH]c(nn2)c3ccccc3" RF2 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "c1ccc(cc1)c2[nH]c(nn2)c3ccc(cc3)F" RF2 SMILES "OpenEye OEToolkits" 1.5.0 "c1ccc(cc1)c2[nH]c(nn2)c3ccc(cc3)F" RF2 InChI InChI 1.03 "InChI=1S/C14H10FN3/c15-12-8-6-11(7-9-12)14-16-13(17-18-14)10-4-2-1-3-5-10/h1-9H,(H,16,17,18)" RF2 InChIKey InChI 1.03 KMGPJKOKSYGMJD-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 RF2 "SYSTEMATIC NAME" ACDLabs 10.04 "3-(4-fluorophenyl)-5-phenyl-4H-1,2,4-triazole" RF2 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "3-(4-fluorophenyl)-5-phenyl-4H-1,2,4-triazole" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site RF2 "Create component" 2009-02-03 RCSB RF2 "Modify aromatic_flag" 2011-06-04 RCSB RF2 "Modify descriptor" 2011-06-04 RCSB #