data_PWG # _chem_comp.id PWG _chem_comp.name "3-(difluoromethyl)-8-(trifluoromethyl)[1,2,4]triazolo[4,3-a]pyridine" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C8 H4 F5 N3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2019-08-27 _chem_comp.pdbx_modified_date 2019-12-20 _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 237.129 _chem_comp.one_letter_code ? _chem_comp.three_letter_code PWG _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 5QTO _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 PWG N1 N1 N 0 1 Y N N -1.882 1.505 5.390 0.075 1.523 0.114 N1 PWG 1 PWG C4 C1 C 0 1 Y N N -3.847 3.374 3.042 0.886 -1.838 0.146 C4 PWG 2 PWG C5 C2 C 0 1 Y N N -2.230 2.681 4.764 -0.259 0.243 0.087 C5 PWG 3 PWG C6 C3 C 0 1 Y N N -3.501 1.044 3.973 1.909 0.447 0.221 C6 PWG 4 PWG C7 C4 C 0 1 N N N -4.496 0.221 3.240 3.385 0.156 0.312 C7 PWG 5 PWG N N2 N 0 1 Y N N -3.279 2.391 3.840 0.910 -0.474 0.155 N PWG 6 PWG C C5 C 0 1 N N N -0.630 4.307 5.884 -2.783 0.336 -0.069 C PWG 7 PWG C1 C6 C 0 1 Y N N -1.757 4.017 4.878 -1.490 -0.435 0.007 C1 PWG 8 PWG C2 C7 C 0 1 Y N N -2.327 4.983 4.092 -1.500 -1.795 -0.001 C2 PWG 9 PWG C3 C8 C 0 1 Y N N -3.378 4.653 3.166 -0.287 -2.502 0.071 C3 PWG 10 PWG F F1 F 0 1 N N N -0.427 5.610 6.025 -3.856 -0.558 -0.139 F PWG 11 PWG F1 F2 F 0 1 N N N 0.578 3.831 5.578 -2.916 1.136 1.072 F1 PWG 12 PWG F2 F3 F 0 1 N N N -4.342 0.413 1.943 3.663 -1.051 -0.338 F2 PWG 13 PWG F3 F4 F 0 1 N N N -5.716 0.701 3.422 4.102 1.190 -0.299 F3 PWG 14 PWG F4 F5 F 0 1 N N N -0.821 3.818 7.105 -2.775 1.147 -1.209 F4 PWG 15 PWG N2 N3 N 0 1 Y N N -2.645 0.536 4.910 1.354 1.631 0.193 N2 PWG 16 PWG H1 H1 H 0 1 N N N -4.636 3.136 2.344 1.812 -2.391 0.200 H1 PWG 17 PWG H2 H2 H 0 1 N N N -4.405 -0.836 3.531 3.677 0.081 1.359 H2 PWG 18 PWG H3 H3 H 0 1 N N N -1.984 6.004 4.168 -2.436 -2.331 -0.061 H3 PWG 19 PWG H4 H4 H 0 1 N N N -3.806 5.433 2.555 -0.293 -3.582 0.064 H4 PWG 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 PWG F2 C7 SING N N 1 PWG C4 C3 DOUB Y N 2 PWG C4 N SING Y N 3 PWG C3 C2 SING Y N 4 PWG C7 F3 SING N N 5 PWG C7 C6 SING N N 6 PWG N C6 SING Y N 7 PWG N C5 SING Y N 8 PWG C6 N2 DOUB Y N 9 PWG C2 C1 DOUB Y N 10 PWG C5 C1 SING Y N 11 PWG C5 N1 DOUB Y N 12 PWG C1 C SING N N 13 PWG N2 N1 SING Y N 14 PWG F1 C SING N N 15 PWG C F SING N N 16 PWG C F4 SING N N 17 PWG C4 H1 SING N N 18 PWG C7 H2 SING N N 19 PWG C2 H3 SING N N 20 PWG C3 H4 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 PWG SMILES ACDLabs 12.01 "n2c1c(C(F)(F)F)cccn1c(n2)C(F)F" PWG InChI InChI 1.03 "InChI=1S/C8H4F5N3/c9-5(10)7-15-14-6-4(8(11,12)13)2-1-3-16(6)7/h1-3,5H" PWG InChIKey InChI 1.03 IXNLNZKUZJOGKO-UHFFFAOYSA-N PWG SMILES_CANONICAL CACTVS 3.385 "FC(F)c1nnc2n1cccc2C(F)(F)F" PWG SMILES CACTVS 3.385 "FC(F)c1nnc2n1cccc2C(F)(F)F" PWG SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "c1cc(c2nnc(n2c1)C(F)F)C(F)(F)F" PWG SMILES "OpenEye OEToolkits" 2.0.6 "c1cc(c2nnc(n2c1)C(F)F)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 PWG "SYSTEMATIC NAME" ACDLabs 12.01 "3-(difluoromethyl)-8-(trifluoromethyl)[1,2,4]triazolo[4,3-a]pyridine" PWG "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "3-[bis(fluoranyl)methyl]-8-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridine" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site PWG "Create component" 2019-08-27 RCSB PWG "Initial release" 2019-12-25 RCSB ##