data_D4Y # _chem_comp.id D4Y _chem_comp.name "(3S)-5-fluoro-3-hydroxy-1,3-dihydro-2H-indol-2-one" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C8 H6 F N O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2017-10-18 _chem_comp.pdbx_modified_date 2018-09-07 _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 167.137 _chem_comp.one_letter_code ? _chem_comp.three_letter_code D4Y _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 6AXA _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 D4Y C7 C1 C 0 1 Y N N -1.285 27.149 54.405 -0.008 -0.382 0.187 C7 D4Y 1 D4Y C4 C2 C 0 1 Y N N -3.963 26.897 53.862 2.254 1.155 -0.182 C4 D4Y 2 D4Y C5 C3 C 0 1 Y N N -3.089 25.898 53.513 2.373 -0.205 0.051 C5 D4Y 3 D4Y C6 C4 C 0 1 Y N N -1.738 26.009 53.762 1.234 -0.973 0.236 C6 D4Y 4 D4Y C3 C5 C 0 1 Y N N -3.505 28.060 54.474 1.010 1.747 -0.238 C3 D4Y 5 D4Y C2 C6 C 0 1 Y N N -2.157 28.160 54.729 -0.139 0.980 -0.052 C2 D4Y 6 D4Y C1 C7 C 0 1 N N N -0.164 28.923 55.432 -2.297 0.291 0.162 C1 D4Y 7 D4Y F F1 F 0 1 N N N -3.552 24.785 52.912 3.594 -0.781 0.097 F D4Y 8 D4Y C C8 C 0 1 N N S 0.104 27.643 54.639 -1.411 -0.923 0.343 C D4Y 9 D4Y O O1 O 0 1 N N N 1.025 26.713 55.168 -1.686 -1.898 -0.664 O D4Y 10 D4Y N N1 N 0 1 N N N -1.476 29.188 55.296 -1.488 1.341 -0.060 N D4Y 11 D4Y O1 O2 O 0 1 N N N 0.692 29.665 55.943 -3.508 0.312 0.209 O1 D4Y 12 D4Y H4 H1 H 0 1 N N N -5.017 26.779 53.660 3.141 1.754 -0.327 H4 D4Y 13 D4Y H5 H2 H 0 1 N N N -1.052 25.229 53.464 1.321 -2.034 0.418 H5 D4Y 14 D4Y H3 H3 H 0 1 N N N -4.184 28.856 54.740 0.925 2.808 -0.420 H3 D4Y 15 D4Y H1 H4 H 0 1 N N N 0.488 27.967 53.660 -1.546 -1.352 1.336 H1 D4Y 16 D4Y H H5 H 0 1 N N N 1.871 27.131 55.276 -2.573 -2.279 -0.611 H D4Y 17 D4Y H2 H6 H 0 1 N N N -1.902 30.047 55.581 -1.805 2.246 -0.209 H2 D4Y 18 # 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 D4Y F C5 SING N N 1 D4Y C5 C6 DOUB Y N 2 D4Y C5 C4 SING Y N 3 D4Y C6 C7 SING Y N 4 D4Y C4 C3 DOUB Y N 5 D4Y C7 C SING N N 6 D4Y C7 C2 DOUB Y N 7 D4Y C3 C2 SING Y N 8 D4Y C O SING N N 9 D4Y C C1 SING N N 10 D4Y C2 N SING N N 11 D4Y N C1 SING N N 12 D4Y C1 O1 DOUB N N 13 D4Y C4 H4 SING N N 14 D4Y C6 H5 SING N N 15 D4Y C3 H3 SING N N 16 D4Y C H1 SING N N 17 D4Y O H SING N N 18 D4Y N H2 SING N N 19 # 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 D4Y SMILES ACDLabs 12.01 "c12C(C(=O)Nc1ccc(c2)F)O" D4Y InChI InChI 1.03 "InChI=1S/C8H6FNO2/c9-4-1-2-6-5(3-4)7(11)8(12)10-6/h1-3,7,11H,(H,10,12)/t7-/m0/s1" D4Y InChIKey InChI 1.03 XYDTZHMQTYEJQN-ZETCQYMHSA-N D4Y SMILES_CANONICAL CACTVS 3.385 "O[C@@H]1C(=O)Nc2ccc(F)cc12" D4Y SMILES CACTVS 3.385 "O[CH]1C(=O)Nc2ccc(F)cc12" D4Y SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "c1cc2c(cc1F)[C@@H](C(=O)N2)O" D4Y SMILES "OpenEye OEToolkits" 2.0.6 "c1cc2c(cc1F)C(C(=O)N2)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 D4Y "SYSTEMATIC NAME" ACDLabs 12.01 "(3S)-5-fluoro-3-hydroxy-1,3-dihydro-2H-indol-2-one" D4Y "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "(3~{S})-5-fluoranyl-3-oxidanyl-1,3-dihydroindol-2-one" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site D4Y "Create component" 2017-10-18 RCSB D4Y "Initial release" 2018-09-12 RCSB #