data_RK7 # _chem_comp.id RK7 _chem_comp.name "ethyl (2R,3S)-3-(5-bromopyridin-2-yl)-2-fluoro-3-hydroxypropanoate" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C10 H11 Br F N O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2020-02-13 _chem_comp.pdbx_modified_date 2020-04-03 _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 292.102 _chem_comp.one_letter_code ? _chem_comp.three_letter_code RK7 _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 5QXY _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 RK7 C4 C1 C 0 1 N N S 10.027 50.490 10.771 -1.375 -0.778 0.615 C4 RK7 1 RK7 C5 C2 C 0 1 Y N N 10.789 50.284 9.459 0.096 -0.484 0.465 C5 RK7 2 RK7 C6 C3 C 0 1 Y N N 11.509 49.102 9.264 0.856 -0.214 1.587 C6 RK7 3 RK7 C7 C4 C 0 1 Y N N 12.251 49.003 8.115 2.208 0.055 1.439 C7 RK7 4 RK7 C8 C5 C 0 1 Y N N 12.242 49.974 7.241 2.747 0.043 0.161 C8 RK7 5 RK7 N N1 N 0 1 Y N N 10.759 51.269 8.527 0.643 -0.492 -0.735 N RK7 6 RK7 C C6 C 0 1 N N N 7.489 48.076 14.446 -6.760 1.804 0.349 C RK7 7 RK7 O O1 O 0 1 N N N 8.732 49.556 13.158 -4.523 0.892 0.042 O RK7 8 RK7 C1 C7 C 0 1 N N N 7.908 49.560 14.341 -5.923 0.535 0.180 C1 RK7 9 RK7 C2 C8 C 0 1 N N N 9.990 50.049 13.194 -3.649 -0.115 -0.116 C2 RK7 10 RK7 C3 C9 C 0 1 N N R 10.839 49.859 11.948 -2.179 0.180 -0.266 C3 RK7 11 RK7 C9 C10 C 0 1 Y N N 11.482 51.108 7.407 1.924 -0.235 -0.915 C9 RK7 12 RK7 F F1 F 0 1 N N N 12.018 50.485 12.173 -1.804 0.010 -1.603 F RK7 13 RK7 O1 O2 O 0 1 N N N 10.371 50.668 14.224 -4.042 -1.257 -0.138 O1 RK7 14 RK7 O2 O3 O 0 1 N N N 9.768 51.859 11.091 -1.634 -2.125 0.215 O2 RK7 15 RK7 BR BR1 BR 0 0 N N N 13.386 49.809 5.712 4.582 0.410 -0.108 BR RK7 16 RK7 H1 H1 H 0 1 N N N 9.073 49.948 10.698 -1.667 -0.646 1.657 H1 RK7 17 RK7 H2 H2 H 0 1 N N N 11.482 48.301 9.988 0.403 -0.213 2.568 H2 RK7 18 RK7 H3 H3 H 0 1 N N N 12.845 48.120 7.932 2.826 0.269 2.298 H3 RK7 19 RK7 H4 H4 H 0 1 N N N 6.843 47.938 15.326 -6.431 2.340 1.240 H4 RK7 20 RK7 H5 H5 H 0 1 N N N 6.939 47.785 13.539 -6.632 2.442 -0.526 H5 RK7 21 RK7 H6 H6 H 0 1 N N N 8.386 47.448 14.548 -7.811 1.536 0.453 H6 RK7 22 RK7 H7 H7 H 0 1 N N N 8.480 49.877 15.225 -6.050 -0.103 1.055 H7 RK7 23 RK7 H8 H8 H 0 1 N N N 7.033 50.215 14.216 -6.251 -0.001 -0.711 H8 RK7 24 RK7 H9 H9 H 0 1 N N N 10.973 48.784 11.754 -1.981 1.207 0.039 H9 RK7 25 RK7 H10 H10 H 0 1 N N N 11.467 51.867 6.639 2.335 -0.247 -1.913 H10 RK7 26 RK7 H11 H11 H 0 1 N N N 9.295 51.908 11.913 -1.397 -2.315 -0.703 H11 RK7 27 # # 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 RK7 BR C8 SING N N 1 RK7 C8 C9 DOUB Y N 2 RK7 C8 C7 SING Y N 3 RK7 C9 N SING Y N 4 RK7 C7 C6 DOUB Y N 5 RK7 N C5 DOUB Y N 6 RK7 C6 C5 SING Y N 7 RK7 C5 C4 SING N N 8 RK7 C4 O2 SING N N 9 RK7 C4 C3 SING N N 10 RK7 C3 F SING N N 11 RK7 C3 C2 SING N N 12 RK7 O C2 SING N N 13 RK7 O C1 SING N N 14 RK7 C2 O1 DOUB N N 15 RK7 C1 C SING N N 16 RK7 C4 H1 SING N N 17 RK7 C6 H2 SING N N 18 RK7 C7 H3 SING N N 19 RK7 C H4 SING N N 20 RK7 C H5 SING N N 21 RK7 C H6 SING N N 22 RK7 C1 H7 SING N N 23 RK7 C1 H8 SING N N 24 RK7 C3 H9 SING N N 25 RK7 C9 H10 SING N N 26 RK7 O2 H11 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 RK7 SMILES ACDLabs 12.01 "C(O)(C(C(OCC)=O)F)c1ccc(cn1)Br" RK7 InChI InChI 1.03 "InChI=1S/C10H11BrFNO3/c1-2-16-10(15)8(12)9(14)7-4-3-6(11)5-13-7/h3-5,8-9,14H,2H2,1H3/t8-,9+/m1/s1" RK7 InChIKey InChI 1.03 JAJULJUIZXJSOC-BDAKNGLRSA-N RK7 SMILES_CANONICAL CACTVS 3.385 "CCOC(=O)[C@H](F)[C@@H](O)c1ccc(Br)cn1" RK7 SMILES CACTVS 3.385 "CCOC(=O)[CH](F)[CH](O)c1ccc(Br)cn1" RK7 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CCOC(=O)[C@@H]([C@H](c1ccc(cn1)Br)O)F" RK7 SMILES "OpenEye OEToolkits" 2.0.6 "CCOC(=O)C(C(c1ccc(cn1)Br)O)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 RK7 "SYSTEMATIC NAME" ACDLabs 12.01 "ethyl (2R,3S)-3-(5-bromopyridin-2-yl)-2-fluoro-3-hydroxypropanoate" RK7 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "ethyl (2~{R},3~{S})-3-(5-bromanylpyridin-2-yl)-2-fluoranyl-3-oxidanyl-propanoate" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site RK7 "Create component" 2020-02-13 RCSB RK7 "Initial release" 2020-04-08 RCSB ##