data_5WK # _chem_comp.id 5WK _chem_comp.name "2-[5-[1,1,2,2-tetrakis(fluoranyl)ethyl]-1~{H}-pyrazol-3-yl]phenol" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C11 H8 F4 N2 O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2015-12-15 _chem_comp.pdbx_modified_date 2016-02-26 _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 260.188 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 5WK _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 5FC4 _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 5WK C10 C1 C 0 1 N N N 1.313 8.620 2.034 2.677 0.139 0.455 C10 5WK 1 5WK O O1 O 0 1 N N N 2.404 14.236 -0.317 -3.246 1.987 -0.484 O 5WK 2 5WK C01 C2 C 0 1 Y N N 2.727 13.559 -1.517 -3.457 0.674 -0.208 C01 5WK 3 5WK C02 C3 C 0 1 Y N N 3.119 14.271 -2.590 -4.744 0.161 -0.212 C02 5WK 4 5WK C03 C4 C 0 1 Y N N 3.372 13.625 -3.728 -4.957 -1.177 0.064 C03 5WK 5 5WK C04 C5 C 0 1 Y N N 3.324 12.279 -3.847 -3.889 -2.010 0.345 C04 5WK 6 5WK C05 C6 C 0 1 Y N N 2.902 11.445 -2.785 -2.601 -1.512 0.352 C05 5WK 7 5WK C06 C7 C 0 1 Y N N 2.586 12.138 -1.508 -2.376 -0.166 0.076 C06 5WK 8 5WK C07 C8 C 0 1 Y N N 2.179 11.351 -0.273 -0.994 0.374 0.077 C07 5WK 9 5WK C08 C9 C 0 1 Y N N 1.963 9.943 -0.094 0.181 -0.356 0.345 C08 5WK 10 5WK C09 C10 C 0 1 Y N N 1.688 9.804 1.258 1.227 0.493 0.246 C09 5WK 11 5WK N01 N1 N 0 1 Y N N 1.721 10.975 1.840 0.746 1.714 -0.071 N01 5WK 12 5WK N N2 N 0 1 Y N N 2.073 11.923 0.970 -0.648 1.618 -0.178 N 5WK 13 5WK F01 F1 F 0 1 N N N 0.869 7.705 1.190 3.364 1.256 0.942 F01 5WK 14 5WK F02 F2 F 0 1 N N N 0.269 8.924 2.748 2.774 -0.908 1.378 F02 5WK 15 5WK C C11 C 0 1 N N N 2.370 8.236 3.009 3.293 -0.296 -0.877 C 5WK 16 5WK F03 F3 F 0 1 N N N 2.093 6.922 3.163 4.639 -0.625 -0.684 F03 5WK 17 5WK F F4 F 0 1 N N N 3.559 8.389 2.443 2.605 -1.413 -1.365 F 5WK 18 5WK H1 H1 H 0 1 N N N 2.147 13.604 0.344 -3.109 2.175 -1.422 H1 5WK 19 5WK H2 H2 H 0 1 N N N 3.226 15.344 -2.530 -5.581 0.806 -0.431 H2 5WK 20 5WK H3 H3 H 0 1 N N N 3.629 14.207 -4.601 -5.961 -1.574 0.060 H3 5WK 21 5WK H4 H4 H 0 1 N N N 3.617 11.826 -4.783 -4.063 -3.054 0.560 H4 5WK 22 5WK H5 H5 H 0 1 N N N 2.815 10.374 -2.895 -1.770 -2.165 0.573 H5 5WK 23 5WK H6 H6 H 0 1 N N N 2.005 9.167 -0.844 0.235 -1.407 0.586 H6 5WK 24 5WK H7 H7 H 0 1 N N N 1.511 11.137 2.804 1.273 2.516 -0.204 H7 5WK 25 5WK H8 H8 H 0 1 N N N 2.258 8.806 3.943 3.217 0.519 -1.596 H8 5WK 26 # 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 5WK C04 C03 DOUB Y N 1 5WK C04 C05 SING Y N 2 5WK C03 C02 SING Y N 3 5WK C05 C06 DOUB Y N 4 5WK C02 C01 DOUB Y N 5 5WK C01 C06 SING Y N 6 5WK C01 O SING N N 7 5WK C06 C07 SING N N 8 5WK C07 C08 SING Y N 9 5WK C07 N DOUB Y N 10 5WK C08 C09 DOUB Y N 11 5WK N N01 SING Y N 12 5WK F01 C10 SING N N 13 5WK C09 N01 SING Y N 14 5WK C09 C10 SING N N 15 5WK C10 F02 SING N N 16 5WK C10 C SING N N 17 5WK F C SING N N 18 5WK C F03 SING N N 19 5WK O H1 SING N N 20 5WK C02 H2 SING N N 21 5WK C03 H3 SING N N 22 5WK C04 H4 SING N N 23 5WK C05 H5 SING N N 24 5WK C08 H6 SING N N 25 5WK N01 H7 SING N N 26 5WK C H8 SING N N 27 # 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 5WK InChI InChI 1.03 "InChI=1S/C11H8F4N2O/c12-10(13)11(14,15)9-5-7(16-17-9)6-3-1-2-4-8(6)18/h1-5,10,18H,(H,16,17)" 5WK InChIKey InChI 1.03 AZBWBPKELVSJMM-UHFFFAOYSA-N 5WK SMILES_CANONICAL CACTVS 3.385 "Oc1ccccc1c2cc([nH]n2)C(F)(F)C(F)F" 5WK SMILES CACTVS 3.385 "Oc1ccccc1c2cc([nH]n2)C(F)(F)C(F)F" 5WK SMILES_CANONICAL "OpenEye OEToolkits" 2.0.4 "c1ccc(c(c1)c2cc([nH]n2)C(C(F)F)(F)F)O" 5WK SMILES "OpenEye OEToolkits" 2.0.4 "c1ccc(c(c1)c2cc([nH]n2)C(C(F)F)(F)F)O" # 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 5WK "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.4 "2-[5-[1,1,2,2-tetrakis(fluoranyl)ethyl]-1~{H}-pyrazol-3-yl]phenol" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 5WK "Create component" 2015-12-15 RCSB 5WK "Initial release" 2016-03-02 RCSB #