data_CW6 # _chem_comp.id CW6 _chem_comp.name "2-fluoranyl-4-[2-(4-hydroxyphenyl)propan-2-yl]phenol" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C15 H15 F O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2019-05-22 _chem_comp.pdbx_modified_date 2020-05-08 _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 246.277 _chem_comp.one_letter_code ? _chem_comp.three_letter_code CW6 _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 6K3N _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site PDBJ # # 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 CW6 F18 F1 F 0 1 N N N 3.284 -18.939 2.402 -2.671 -2.147 1.205 F18 CW6 1 CW6 C7 C1 C 0 1 Y N N 2.829 -17.916 3.087 -2.416 -1.007 0.525 C7 CW6 2 CW6 C6 C2 C 0 1 Y N N 2.989 -17.950 4.473 -1.234 -0.322 0.740 C6 CW6 3 CW6 C1 C3 C 0 1 Y N N 2.532 -16.863 5.198 -0.974 0.844 0.044 C1 CW6 4 CW6 C10 C4 C 0 1 Y N N 1.928 -15.801 4.501 -1.893 1.327 -0.868 C10 CW6 5 CW6 C9 C5 C 0 1 Y N N 1.735 -15.774 3.089 -3.076 0.647 -1.087 C9 CW6 6 CW6 C8 C6 C 0 1 Y N N 2.202 -16.872 2.381 -3.339 -0.526 -0.395 C8 CW6 7 CW6 O1 O1 O 0 1 N N N 2.057 -16.994 1.014 -4.499 -1.200 -0.613 O1 CW6 8 CW6 C2 C7 C 0 1 N N N 2.727 -16.862 6.729 0.315 1.589 0.280 C2 CW6 9 CW6 C5 C8 C 0 1 N N N 1.926 -15.729 7.392 0.416 2.757 -0.703 C5 CW6 10 CW6 C3 C9 C 0 1 N N N 2.118 -18.096 7.386 0.339 2.125 1.713 C3 CW6 11 CW6 C4 C10 C 0 1 Y N N 4.195 -16.642 7.050 1.480 0.656 0.073 C4 CW6 12 CW6 C11 C11 C 0 1 Y N N 4.850 -15.558 6.449 1.626 -0.009 -1.130 C11 CW6 13 CW6 C12 C12 C 0 1 Y N N 6.187 -15.287 6.751 2.693 -0.865 -1.323 C12 CW6 14 CW6 C13 C13 C 0 1 Y N N 6.903 -16.059 7.661 3.619 -1.057 -0.307 C13 CW6 15 CW6 O2 O2 O 0 1 N N N 8.224 -15.675 7.911 4.670 -1.898 -0.494 O2 CW6 16 CW6 C14 C14 C 0 1 Y N N 6.241 -17.164 8.300 3.470 -0.388 0.899 C14 CW6 17 CW6 C15 C15 C 0 1 Y N N 4.938 -17.457 7.972 2.404 0.471 1.085 C15 CW6 18 CW6 H1 H1 H 0 1 N N N 3.453 -18.794 4.962 -0.515 -0.697 1.453 H1 CW6 19 CW6 H2 H2 H 0 1 N N N 1.588 -14.950 5.073 -1.688 2.239 -1.410 H2 CW6 20 CW6 H3 H3 H 0 1 N N N 1.251 -14.943 2.597 -3.793 1.026 -1.799 H3 CW6 21 CW6 H4 H4 H 0 1 N N N 1.621 -16.223 0.671 -5.227 -0.926 -0.038 H4 CW6 22 CW6 H5 H5 H 0 1 N N N 2.085 -15.755 8.480 -0.427 3.432 -0.553 H5 CW6 23 CW6 H6 H6 H 0 1 N N N 2.264 -14.760 6.995 1.348 3.296 -0.532 H6 CW6 24 CW6 H7 H7 H 0 1 N N N 0.856 -15.861 7.175 0.398 2.375 -1.724 H7 CW6 25 CW6 H8 H8 H 0 1 N N N 2.281 -18.051 8.473 0.267 1.293 2.413 H8 CW6 26 CW6 H9 H9 H 0 1 N N N 1.038 -18.127 7.178 1.271 2.664 1.884 H9 CW6 27 CW6 H10 H10 H 0 1 N N N 2.595 -19.000 6.981 -0.504 2.800 1.863 H10 CW6 28 CW6 H11 H11 H 0 1 N N N 4.319 -14.930 5.749 0.905 0.141 -1.921 H11 CW6 29 CW6 H12 H12 H 0 1 N N N 6.678 -14.456 6.265 2.807 -1.385 -2.263 H12 CW6 30 CW6 H13 H13 H 0 1 N N N 8.613 -16.269 8.543 5.456 -1.470 -0.860 H13 CW6 31 CW6 H14 H14 H 0 1 N N N 6.764 -17.760 9.033 4.189 -0.536 1.691 H14 CW6 32 CW6 H15 H15 H 0 1 N N N 4.462 -18.319 8.417 2.290 0.994 2.022 H15 CW6 33 # # 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 CW6 O1 C8 SING N N 1 CW6 C8 C7 DOUB Y N 2 CW6 C8 C9 SING Y N 3 CW6 F18 C7 SING N N 4 CW6 C7 C6 SING Y N 5 CW6 C9 C10 DOUB Y N 6 CW6 C6 C1 DOUB Y N 7 CW6 C10 C1 SING Y N 8 CW6 C1 C2 SING N N 9 CW6 C11 C12 DOUB Y N 10 CW6 C11 C4 SING Y N 11 CW6 C2 C4 SING N N 12 CW6 C2 C3 SING N N 13 CW6 C2 C5 SING N N 14 CW6 C12 C13 SING Y N 15 CW6 C4 C15 DOUB Y N 16 CW6 C13 O2 SING N N 17 CW6 C13 C14 DOUB Y N 18 CW6 C15 C14 SING Y N 19 CW6 C6 H1 SING N N 20 CW6 C10 H2 SING N N 21 CW6 C9 H3 SING N N 22 CW6 O1 H4 SING N N 23 CW6 C5 H5 SING N N 24 CW6 C5 H6 SING N N 25 CW6 C5 H7 SING N N 26 CW6 C3 H8 SING N N 27 CW6 C3 H9 SING N N 28 CW6 C3 H10 SING N N 29 CW6 C11 H11 SING N N 30 CW6 C12 H12 SING N N 31 CW6 O2 H13 SING N N 32 CW6 C14 H14 SING N N 33 CW6 C15 H15 SING N N 34 # # 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 CW6 InChI InChI 1.03 "InChI=1S/C15H15FO2/c1-15(2,10-3-6-12(17)7-4-10)11-5-8-14(18)13(16)9-11/h3-9,17-18H,1-2H3" CW6 InChIKey InChI 1.03 XMEGCBLYVCFWLJ-UHFFFAOYSA-N CW6 SMILES_CANONICAL CACTVS 3.385 "CC(C)(c1ccc(O)cc1)c2ccc(O)c(F)c2" CW6 SMILES CACTVS 3.385 "CC(C)(c1ccc(O)cc1)c2ccc(O)c(F)c2" CW6 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CC(C)(c1ccc(cc1)O)c2ccc(c(c2)F)O" CW6 SMILES "OpenEye OEToolkits" 2.0.7 "CC(C)(c1ccc(cc1)O)c2ccc(c(c2)F)O" # _pdbx_chem_comp_identifier.comp_id CW6 _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program "OpenEye OEToolkits" _pdbx_chem_comp_identifier.program_version 2.0.7 _pdbx_chem_comp_identifier.identifier "2-fluoranyl-4-[2-(4-hydroxyphenyl)propan-2-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 CW6 "Create component" 2019-05-22 PDBJ CW6 "Initial release" 2020-05-13 RCSB ##