data_RJ7 # _chem_comp.id RJ7 _chem_comp.name "ethyl (2S,3S)-2-fluoro-3-hydroxy-3-(pyridin-3-yl)propanoate" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C10 H12 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 2020-02-12 _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 213.206 _chem_comp.one_letter_code ? _chem_comp.three_letter_code RJ7 _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 5QXT _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 RJ7 C10 C1 C 0 1 Y N N 14.606 55.148 -4.559 -1.846 -0.048 -0.325 C10 RJ7 1 RJ7 C13 C2 C 0 1 Y N N 16.145 56.172 -2.518 -4.394 -0.351 0.577 C13 RJ7 2 RJ7 C15 C3 C 0 1 Y N N 14.056 55.713 -3.402 -2.306 -1.245 0.191 C15 RJ7 3 RJ7 C01 C4 C 0 1 N N N 8.898 53.289 -7.270 5.240 -0.938 0.792 C01 RJ7 4 RJ7 C02 C5 C 0 1 N N N 10.417 52.974 -7.378 4.258 -0.106 -0.035 C02 RJ7 5 RJ7 C04 C6 C 0 1 N N N 11.775 54.978 -7.253 1.930 0.398 -0.123 C04 RJ7 6 RJ7 C06 C7 C 0 1 N N S 13.004 55.639 -6.556 0.512 0.275 0.372 C06 RJ7 7 RJ7 C08 C8 C 0 1 N N S 13.671 54.575 -5.658 -0.428 0.075 -0.819 C08 RJ7 8 RJ7 C11 C9 C 0 1 Y N N 16.002 55.094 -4.679 -2.707 1.037 -0.387 C11 RJ7 9 RJ7 C12 C10 C 0 1 Y N N 16.774 55.609 -3.656 -4.005 0.876 0.074 C12 RJ7 10 RJ7 F07 F1 F 0 1 N N N 12.618 56.728 -5.837 0.154 1.442 1.057 F07 RJ7 11 RJ7 N14 N1 N 0 1 Y N N 14.837 56.204 -2.431 -3.546 -1.360 0.625 N14 RJ7 12 RJ7 O03 O1 O 0 1 N N N 11.106 53.903 -6.610 2.917 -0.271 0.495 O03 RJ7 13 RJ7 O05 O2 O 0 1 N N N 11.409 55.385 -8.326 2.180 1.099 -1.075 O05 RJ7 14 RJ7 O09 O3 O 0 1 N N N 14.382 53.759 -6.505 -0.062 -1.117 -1.519 O09 RJ7 15 RJ7 H1 H1 H 0 1 N N N 16.746 56.577 -1.718 -5.402 -0.483 0.942 H1 RJ7 16 RJ7 H2 H2 H 0 1 N N N 12.983 55.754 -3.290 -1.643 -2.096 0.239 H2 RJ7 17 RJ7 H3 H3 H 0 1 N N N 8.329 52.565 -7.872 6.247 -0.814 0.394 H3 RJ7 18 RJ7 H4 H4 H 0 1 N N N 8.583 53.220 -6.218 5.215 -0.604 1.829 H4 RJ7 19 RJ7 H5 H5 H 0 1 N N N 8.707 54.306 -7.644 4.956 -1.990 0.742 H5 RJ7 20 RJ7 H6 H6 H 0 1 N N N 10.615 51.959 -7.002 4.542 0.946 0.015 H6 RJ7 21 RJ7 H7 H7 H 0 1 N N N 10.739 53.046 -8.427 4.282 -0.440 -1.072 H7 RJ7 22 RJ7 H8 H8 H 0 1 N N N 13.723 55.925 -7.338 0.434 -0.579 1.044 H8 RJ7 23 RJ7 H9 H9 H 0 1 N N N 12.874 54.004 -5.159 -0.350 0.929 -1.491 H9 RJ7 24 RJ7 H10 H10 H 0 1 N N N 16.464 54.659 -5.553 -2.375 1.984 -0.785 H10 RJ7 25 RJ7 H11 H11 H 0 1 N N N 17.852 55.583 -3.723 -4.703 1.699 0.041 H11 RJ7 26 RJ7 H12 H12 H 0 1 N N N 14.816 53.081 -6.001 -0.108 -1.919 -0.980 H12 RJ7 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 RJ7 O05 C04 DOUB N N 1 RJ7 C02 C01 SING N N 2 RJ7 C02 O03 SING N N 3 RJ7 C04 O03 SING N N 4 RJ7 C04 C06 SING N N 5 RJ7 C06 F07 SING N N 6 RJ7 C06 C08 SING N N 7 RJ7 O09 C08 SING N N 8 RJ7 C08 C10 SING N N 9 RJ7 C11 C10 DOUB Y N 10 RJ7 C11 C12 SING Y N 11 RJ7 C10 C15 SING Y N 12 RJ7 C12 C13 DOUB Y N 13 RJ7 C15 N14 DOUB Y N 14 RJ7 C13 N14 SING Y N 15 RJ7 C13 H1 SING N N 16 RJ7 C15 H2 SING N N 17 RJ7 C01 H3 SING N N 18 RJ7 C01 H4 SING N N 19 RJ7 C01 H5 SING N N 20 RJ7 C02 H6 SING N N 21 RJ7 C02 H7 SING N N 22 RJ7 C06 H8 SING N N 23 RJ7 C08 H9 SING N N 24 RJ7 C11 H10 SING N N 25 RJ7 C12 H11 SING N N 26 RJ7 O09 H12 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 RJ7 SMILES ACDLabs 12.01 "c1(cnccc1)C(C(C(OCC)=O)F)O" RJ7 InChI InChI 1.03 "InChI=1S/C10H12FNO3/c1-2-15-10(14)8(11)9(13)7-4-3-5-12-6-7/h3-6,8-9,13H,2H2,1H3/t8-,9-/m0/s1" RJ7 InChIKey InChI 1.03 WQTYAHVCEJEKSU-IUCAKERBSA-N RJ7 SMILES_CANONICAL CACTVS 3.385 "CCOC(=O)[C@@H](F)[C@@H](O)c1cccnc1" RJ7 SMILES CACTVS 3.385 "CCOC(=O)[CH](F)[CH](O)c1cccnc1" RJ7 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CCOC(=O)[C@H]([C@H](c1cccnc1)O)F" RJ7 SMILES "OpenEye OEToolkits" 2.0.6 "CCOC(=O)C(C(c1cccnc1)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 RJ7 "SYSTEMATIC NAME" ACDLabs 12.01 "ethyl (2S,3S)-2-fluoro-3-hydroxy-3-(pyridin-3-yl)propanoate" RJ7 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "ethyl (2~{S},3~{S})-2-fluoranyl-3-oxidanyl-3-pyridin-3-yl-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 RJ7 "Create component" 2020-02-12 RCSB RJ7 "Initial release" 2020-04-08 RCSB ##