data_1OQ # _chem_comp.id 1OQ _chem_comp.name "(2S)-(4-fluorophenyl)[6-(trifluoromethyl)pyridin-2-yl]ethanenitrile" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C14 H8 F4 N2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2013-04-11 _chem_comp.pdbx_modified_date 2014-06-13 _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 280.220 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 1OQ _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 4K2G _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 1OQ F4 F4 F 0 1 N N N 34.688 53.874 55.466 3.031 -1.599 1.393 F4 A33 1 1OQ C14 C14 C 0 1 N N N 34.889 52.793 56.166 3.460 -0.971 0.219 C14 A33 2 1OQ F2 F2 F 0 1 N N N 36.087 52.872 56.695 4.643 -0.268 0.471 F2 A33 3 1OQ F3 F3 F 0 1 N N N 34.019 52.719 57.131 3.691 -1.935 -0.768 F3 A33 4 1OQ C10 C10 C 0 1 Y N N 34.856 51.569 55.322 2.397 -0.012 -0.255 C10 A33 5 1OQ N2 N2 N 0 1 Y N N 35.776 50.611 55.613 1.324 0.188 0.485 N2 A33 6 1OQ C11 C11 C 0 1 Y N N 33.939 51.454 54.292 2.562 0.651 -1.456 C11 A33 7 1OQ C12 C12 C 0 1 Y N N 34.011 50.247 53.570 1.581 1.535 -1.879 C12 A33 8 1OQ C13 C13 C 0 1 Y N N 34.975 49.286 53.872 0.467 1.720 -1.075 C13 A33 9 1OQ C9 C9 C 0 1 Y N N 35.866 49.477 54.931 0.369 1.017 0.111 C9 A33 10 1OQ C7 C7 C 0 1 N N S 36.928 48.475 55.270 -0.838 1.209 0.993 C7 A33 11 1OQ C8 C8 C 0 1 N N N 38.180 49.155 55.631 -1.283 2.610 0.917 C8 A33 12 1OQ N1 N1 N 0 1 N N N 39.157 49.707 55.878 -1.626 3.692 0.859 N1 A33 13 1OQ C4 C4 C 0 1 Y N N 36.546 47.483 56.317 -1.949 0.303 0.528 C4 A33 14 1OQ C3 C3 C 0 1 Y N N 35.699 47.824 57.372 -2.467 -0.650 1.385 C3 A33 15 1OQ C2 C2 C 0 1 Y N N 35.354 46.844 58.310 -3.486 -1.481 0.960 C2 A33 16 1OQ C5 C5 C 0 1 Y N N 37.104 46.197 56.220 -2.453 0.430 -0.753 C5 A33 17 1OQ C6 C6 C 0 1 Y N N 36.775 45.223 57.147 -3.472 -0.400 -1.180 C6 A33 18 1OQ C1 C1 C 0 1 Y N N 35.877 45.550 58.191 -3.988 -1.359 -0.325 C1 A33 19 1OQ F1 F1 F 0 1 N N N 35.570 44.602 59.104 -4.984 -2.171 -0.742 F1 A33 20 1OQ H1 H1 H 0 1 N N N 33.224 52.229 54.060 3.443 0.483 -2.056 H1 A33 21 1OQ H2 H2 H 0 1 N N N 33.309 50.063 52.770 1.685 2.071 -2.811 H2 A33 22 1OQ H3 H3 H 0 1 N N N 35.034 48.384 53.281 -0.316 2.401 -1.374 H3 A33 23 1OQ H4 H4 H 0 1 N N N 37.127 47.904 54.351 -0.578 0.966 2.023 H4 A33 24 1OQ H5 H5 H 0 1 N N N 35.315 48.829 57.464 -2.076 -0.745 2.387 H5 A33 25 1OQ H6 H6 H 0 1 N N N 34.686 47.085 59.124 -3.890 -2.226 1.629 H6 A33 26 1OQ H7 H7 H 0 1 N N N 37.792 45.968 55.420 -2.051 1.178 -1.420 H7 A33 27 1OQ H8 H8 H 0 1 N N N 37.196 44.231 57.075 -3.866 -0.301 -2.181 H8 A33 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 1OQ C12 C13 DOUB Y N 1 1OQ C12 C11 SING Y N 2 1OQ C13 C9 SING Y N 3 1OQ C11 C10 DOUB Y N 4 1OQ C9 C7 SING N N 5 1OQ C9 N2 DOUB Y N 6 1OQ C7 C8 SING N N 7 1OQ C7 C4 SING N N 8 1OQ C10 N2 SING Y N 9 1OQ C10 C14 SING N N 10 1OQ F4 C14 SING N N 11 1OQ C8 N1 TRIP N N 12 1OQ C14 F2 SING N N 13 1OQ C14 F3 SING N N 14 1OQ C5 C4 DOUB Y N 15 1OQ C5 C6 SING Y N 16 1OQ C4 C3 SING Y N 17 1OQ C6 C1 DOUB Y N 18 1OQ C3 C2 DOUB Y N 19 1OQ C1 C2 SING Y N 20 1OQ C1 F1 SING N N 21 1OQ C11 H1 SING N N 22 1OQ C12 H2 SING N N 23 1OQ C13 H3 SING N N 24 1OQ C7 H4 SING N N 25 1OQ C3 H5 SING N N 26 1OQ C2 H6 SING N N 27 1OQ C5 H7 SING N N 28 1OQ C6 H8 SING N N 29 # 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 1OQ SMILES ACDLabs 12.01 "FC(F)(F)c1nc(ccc1)C(C#N)c2ccc(F)cc2" 1OQ InChI InChI 1.03 "InChI=1S/C14H8F4N2/c15-10-6-4-9(5-7-10)11(8-19)12-2-1-3-13(20-12)14(16,17)18/h1-7,11H/t11-/m0/s1" 1OQ InChIKey InChI 1.03 DXQNDKQUHKVTTC-NSHDSACASA-N 1OQ SMILES_CANONICAL CACTVS 3.370 "Fc1ccc(cc1)[C@H](C#N)c2cccc(n2)C(F)(F)F" 1OQ SMILES CACTVS 3.370 "Fc1ccc(cc1)[CH](C#N)c2cccc(n2)C(F)(F)F" 1OQ SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "c1cc(nc(c1)C(F)(F)F)[C@@H](C#N)c2ccc(cc2)F" 1OQ SMILES "OpenEye OEToolkits" 1.7.6 "c1cc(nc(c1)C(F)(F)F)C(C#N)c2ccc(cc2)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 1OQ "SYSTEMATIC NAME" ACDLabs 12.01 "(2S)-(4-fluorophenyl)[6-(trifluoromethyl)pyridin-2-yl]ethanenitrile" 1OQ "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "(2S)-2-(4-fluorophenyl)-2-[6-(trifluoromethyl)pyridin-2-yl]ethanenitrile" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 1OQ "Create component" 2013-04-11 RCSB 1OQ "Initial release" 2014-06-18 RCSB #