data_RCF # _chem_comp.id RCF _chem_comp.name "(2R)-2-[4-(4-cyano-2-fluorophenoxy)phenoxy]propanoic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C16 H12 F N O4" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2019-06-03 _chem_comp.pdbx_modified_date 2019-06-07 _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 301.269 _chem_comp.one_letter_code ? _chem_comp.three_letter_code RCF _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 5BKD _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 RCF N01 N1 N 0 1 N N N 35.931 42.633 31.134 -6.362 -3.009 0.220 N01 RCF 1 RCF C02 C1 C 0 1 N N N 35.233 41.702 31.273 -5.554 -2.212 0.170 C02 RCF 2 RCF C03 C2 C 0 1 Y N N 34.327 40.497 31.454 -4.535 -1.207 0.107 C03 RCF 3 RCF C04 C3 C 0 1 Y N N 33.474 40.107 30.405 -4.861 0.136 0.318 C04 RCF 4 RCF C05 C4 C 0 1 Y N N 32.652 39.012 30.575 -3.876 1.099 0.257 C05 RCF 5 RCF F06 F1 F 0 1 N N N 31.811 38.605 29.579 -4.189 2.398 0.461 F06 RCF 6 RCF C07 C5 C 0 1 Y N N 32.662 38.295 31.749 -2.560 0.735 -0.015 C07 RCF 7 RCF C08 C6 C 0 1 Y N N 33.502 38.681 32.799 -2.234 -0.598 -0.225 C08 RCF 8 RCF C09 C7 C 0 1 Y N N 34.337 39.791 32.632 -3.211 -1.568 -0.160 C09 RCF 9 RCF O10 O1 O 0 1 N N N 31.776 37.202 31.820 -1.593 1.686 -0.074 O10 RCF 10 RCF C11 C8 C 0 1 Y N N 32.126 36.194 32.719 -0.307 1.279 -0.244 C11 RCF 11 RCF C12 C9 C 0 1 Y N N 31.587 36.194 33.975 0.126 0.849 -1.490 C12 RCF 12 RCF C13 C10 C 0 1 Y N N 31.921 35.172 34.874 1.432 0.436 -1.662 C13 RCF 13 RCF C14 C11 C 0 1 Y N N 32.792 34.156 34.479 2.312 0.451 -0.589 C14 RCF 14 RCF C15 C12 C 0 1 Y N N 33.333 34.148 33.198 1.879 0.881 0.657 C15 RCF 15 RCF C16 C13 C 0 1 Y N N 33.000 35.154 32.311 0.574 1.300 0.828 C16 RCF 16 RCF O17 O2 O 0 1 N N N 33.123 33.135 35.397 3.598 0.044 -0.759 O17 RCF 17 RCF C18 C14 C 0 1 N N R 32.854 31.806 34.940 4.410 -0.045 0.414 C18 RCF 18 RCF C19 C15 C 0 1 N N N 34.185 31.089 34.884 5.383 -1.186 0.266 C19 RCF 19 RCF O20 O3 O 0 1 N N N 34.346 30.005 35.521 6.183 -1.523 1.290 O20 RCF 20 RCF O21 O4 O 0 1 N N N 35.133 31.576 34.207 5.443 -1.798 -0.774 O21 RCF 21 RCF C22 C16 C 0 1 N N N 31.887 31.160 35.929 5.182 1.263 0.598 C22 RCF 22 RCF H1 H1 H 0 1 N N N 33.463 40.659 29.477 -5.882 0.418 0.529 H1 RCF 23 RCF H2 H2 H 0 1 N N N 33.506 38.129 33.727 -1.212 -0.877 -0.436 H2 RCF 24 RCF H3 H3 H 0 1 N N N 34.993 40.095 33.434 -2.955 -2.605 -0.319 H3 RCF 25 RCF H4 H4 H 0 1 N N N 30.907 36.978 34.273 -0.559 0.837 -2.325 H4 RCF 26 RCF H5 H5 H 0 1 N N N 31.505 35.171 35.871 1.769 0.101 -2.632 H5 RCF 27 RCF H6 H6 H 0 1 N N N 34.009 33.361 32.898 2.563 0.892 1.492 H6 RCF 28 RCF H7 H7 H 0 1 N N N 33.404 35.148 31.310 0.238 1.639 1.796 H7 RCF 29 RCF H8 H8 H 0 1 N N N 32.399 31.821 33.939 3.776 -0.218 1.283 H8 RCF 30 RCF H9 H9 H 0 1 N N N 35.231 29.687 35.387 6.791 -2.261 1.148 H9 RCF 31 RCF H10 H10 H 0 1 N N N 30.938 31.717 35.932 4.479 2.089 0.705 H10 RCF 32 RCF H11 H11 H 0 1 N N N 31.700 30.118 35.631 5.802 1.196 1.493 H11 RCF 33 RCF H12 H12 H 0 1 N N N 32.326 31.180 36.937 5.817 1.437 -0.271 H12 RCF 34 # # 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 RCF F06 C05 SING N N 1 RCF C04 C05 DOUB Y N 2 RCF C04 C03 SING Y N 3 RCF C05 C07 SING Y N 4 RCF N01 C02 TRIP N N 5 RCF C02 C03 SING N N 6 RCF C03 C09 DOUB Y N 7 RCF C07 O10 SING N N 8 RCF C07 C08 DOUB Y N 9 RCF O10 C11 SING N N 10 RCF C16 C11 DOUB Y N 11 RCF C16 C15 SING Y N 12 RCF C09 C08 SING Y N 13 RCF C11 C12 SING Y N 14 RCF C15 C14 DOUB Y N 15 RCF C12 C13 DOUB Y N 16 RCF O21 C19 DOUB N N 17 RCF C14 C13 SING Y N 18 RCF C14 O17 SING N N 19 RCF C19 C18 SING N N 20 RCF C19 O20 SING N N 21 RCF C18 O17 SING N N 22 RCF C18 C22 SING N N 23 RCF C04 H1 SING N N 24 RCF C08 H2 SING N N 25 RCF C09 H3 SING N N 26 RCF C12 H4 SING N N 27 RCF C13 H5 SING N N 28 RCF C15 H6 SING N N 29 RCF C16 H7 SING N N 30 RCF C18 H8 SING N N 31 RCF O20 H9 SING N N 32 RCF C22 H10 SING N N 33 RCF C22 H11 SING N N 34 RCF C22 H12 SING N N 35 # # 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 RCF SMILES ACDLabs 12.01 "N#Cc1ccc(c(c1)F)Oc2ccc(OC(C)C(O)=O)cc2" RCF InChI InChI 1.03 "InChI=1S/C16H12FNO4/c1-10(16(19)20)21-12-3-5-13(6-4-12)22-15-7-2-11(9-18)8-14(15)17/h2-8,10H,1H3,(H,19,20)/t10-/m1/s1" RCF InChIKey InChI 1.03 ROBSGBGTWRRYSK-SNVBAGLBSA-N RCF SMILES_CANONICAL CACTVS 3.385 "C[C@@H](Oc1ccc(Oc2ccc(cc2F)C#N)cc1)C(O)=O" RCF SMILES CACTVS 3.385 "C[CH](Oc1ccc(Oc2ccc(cc2F)C#N)cc1)C(O)=O" RCF SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "C[C@H](C(=O)O)Oc1ccc(cc1)Oc2ccc(cc2F)C#N" RCF SMILES "OpenEye OEToolkits" 2.0.7 "CC(C(=O)O)Oc1ccc(cc1)Oc2ccc(cc2F)C#N" # # 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 RCF "SYSTEMATIC NAME" ACDLabs 12.01 "(2R)-2-[4-(4-cyano-2-fluorophenoxy)phenoxy]propanoic acid" RCF "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "(2~{R})-2-[4-(4-cyano-2-fluoranyl-phenoxy)phenoxy]propanoic acid" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site RCF "Create component" 2019-06-03 RCSB RCF "Initial release" 2019-06-12 RCSB ##