data_QBP # _chem_comp.id QBP _chem_comp.name "5-[4-(trifluoromethyl)phenyl]-1H-tetrazole" _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C8 H5 F3 N4" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2019-10-10 _chem_comp.pdbx_modified_date 2020-04-10 _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 214.147 _chem_comp.one_letter_code ? _chem_comp.three_letter_code QBP _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 6UJJ _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 QBP C14 C1 C 0 1 N N N -21.728 7.329 -17.201 -3.135 0.002 0.000 C14 QBP 1 QBP C9 C2 C 0 1 Y N N -19.826 12.043 -19.359 2.621 0.005 0.001 C9 QBP 2 QBP C4 C3 C 0 1 Y N N -20.315 9.746 -19.608 0.440 1.210 -0.001 C4 QBP 3 QBP C5 C4 C 0 1 Y N N -20.279 10.903 -18.838 1.141 0.004 0.000 C5 QBP 4 QBP C6 C5 C 0 1 Y N N -20.714 10.862 -17.519 0.442 -1.203 0.002 C6 QBP 5 QBP C3 C6 C 0 1 Y N N -20.799 8.561 -19.065 -0.940 1.203 -0.002 C3 QBP 6 QBP C2 C7 C 0 1 Y N N -21.233 8.518 -17.744 -1.628 0.002 -0.000 C2 QBP 7 QBP C1 C8 C 0 1 Y N N -21.196 9.676 -16.973 -0.938 -1.197 0.002 C1 QBP 8 QBP F15 F1 F 0 1 N N N -22.542 6.734 -18.107 -3.600 -1.140 0.661 F15 QBP 9 QBP F16 F2 F 0 1 N N N -22.428 7.604 -16.086 -3.602 1.145 0.658 F16 QBP 10 QBP F17 F3 F 0 1 N N N -20.750 6.507 -16.904 -3.601 -0.001 -1.319 F17 QBP 11 QBP N10 N1 N 0 1 Y N N -19.357 12.228 -20.577 3.428 -1.085 -0.004 N10 QBP 12 QBP N11 N2 N 0 1 Y N N -19.095 13.412 -20.647 4.738 -0.574 -0.001 N11 QBP 13 QBP N12 N3 N 0 1 Y N N -19.391 13.998 -19.577 4.638 0.711 0.004 N12 QBP 14 QBP N13 N4 N 0 1 Y N N -19.842 13.226 -18.777 3.403 1.064 -0.001 N13 QBP 15 QBP H4 H1 H 0 1 N N N -19.966 9.768 -20.630 0.976 2.148 0.002 H4 QBP 16 QBP H6 H2 H 0 1 N N N -20.678 11.756 -16.914 0.979 -2.139 0.003 H6 QBP 17 QBP H3 H3 H 0 1 N N N -20.838 7.669 -19.672 -1.484 2.136 -0.003 H3 QBP 18 QBP H1 H4 H 0 1 N N N -21.542 9.654 -15.950 -1.481 -2.131 0.003 H1 QBP 19 QBP H2 H5 H 0 1 N N N -19.241 11.539 -21.292 3.159 -2.017 -0.008 H2 QBP 20 # # 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 QBP N11 N10 SING Y N 1 QBP N11 N12 DOUB Y N 2 QBP N10 C9 SING Y N 3 QBP C4 C3 DOUB Y N 4 QBP C4 C5 SING Y N 5 QBP N12 N13 SING Y N 6 QBP C9 C5 SING N N 7 QBP C9 N13 DOUB Y N 8 QBP C3 C2 SING Y N 9 QBP C5 C6 DOUB Y N 10 QBP F15 C14 SING N N 11 QBP C2 C14 SING N N 12 QBP C2 C1 DOUB Y N 13 QBP C6 C1 SING Y N 14 QBP C14 F17 SING N N 15 QBP C14 F16 SING N N 16 QBP C4 H4 SING N N 17 QBP C6 H6 SING N N 18 QBP C3 H3 SING N N 19 QBP C1 H1 SING N N 20 QBP N10 H2 SING N N 21 # # 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 QBP SMILES ACDLabs 12.01 "C(F)(F)(c2ccc(c1nnnn1)cc2)F" QBP InChI InChI 1.03 "InChI=1S/C8H5F3N4/c9-8(10,11)6-3-1-5(2-4-6)7-12-14-15-13-7/h1-4H,(H,12,13,14,15)" QBP InChIKey InChI 1.03 CCVCHQBLMDMSNN-UHFFFAOYSA-N QBP SMILES_CANONICAL CACTVS 3.385 "FC(F)(F)c1ccc(cc1)c2[nH]nnn2" QBP SMILES CACTVS 3.385 "FC(F)(F)c1ccc(cc1)c2[nH]nnn2" QBP SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1cc(ccc1c2[nH]nnn2)C(F)(F)F" QBP SMILES "OpenEye OEToolkits" 2.0.7 "c1cc(ccc1c2[nH]nnn2)C(F)(F)F" # # 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 QBP "SYSTEMATIC NAME" ACDLabs 12.01 "5-[4-(trifluoromethyl)phenyl]-1H-tetrazole" QBP "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "5-[4-(trifluoromethyl)phenyl]-1~{H}-1,2,3,4-tetrazole" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site QBP "Create component" 2019-10-10 RCSB QBP "Initial release" 2020-04-15 RCSB ##