data_0TI # _chem_comp.id 0TI _chem_comp.name "(3R)-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 2016-03-16 _chem_comp.pdbx_modified_date 2016-05-20 _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 0TI _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 5FZH _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site EBI # 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 0TI C C C 0 1 Y N N 87.019 62.590 12.211 2.254 -1.154 -0.187 C 0TI 1 0TI F F F 0 1 N N N 88.016 60.465 12.059 3.594 0.780 0.101 F 0TI 2 0TI N N N 0 1 N N N 88.239 65.444 14.308 -1.488 -1.341 -0.059 N 0TI 3 0TI O O O 0 1 N N N 89.626 66.250 15.952 -3.508 -0.312 0.212 O 0TI 4 0TI C1 C1 C 0 1 Y N N 87.017 63.867 12.756 1.010 -1.746 -0.239 C1 0TI 5 0TI O1 O1 O 0 1 N N N 91.290 63.948 15.040 -1.687 1.898 -0.667 O1 0TI 6 0TI C2 C2 C 0 1 Y N N 88.026 64.234 13.650 -0.139 -0.980 -0.052 C2 0TI 7 0TI C3 C3 C 0 1 Y N N 89.046 63.344 13.981 -0.008 0.382 0.185 C3 0TI 8 0TI C4 C4 C 0 1 Y N N 89.074 62.077 13.403 1.234 0.973 0.236 C4 0TI 9 0TI C5 C5 C 0 1 Y N N 88.044 61.734 12.553 2.373 0.205 0.051 C5 0TI 10 0TI C6 C6 C 0 1 N N R 89.877 63.939 15.112 -1.411 0.924 0.342 C6 0TI 11 0TI C7 C7 C 0 1 N N N 89.283 65.376 15.165 -2.296 -0.291 0.163 C7 0TI 12 0TI H H H 0 1 N N N 86.237 62.275 11.536 3.141 -1.754 -0.327 H 0TI 13 0TI HN HN H 0 1 N N N 87.686 66.265 14.164 -1.805 -2.246 -0.207 HN 0TI 14 0TI H1 H1 H 0 1 N N N 86.242 64.571 12.491 0.925 -2.807 -0.425 H1 0TI 15 0TI HO1 HO1 H 0 1 N N N 91.617 64.793 15.325 -2.574 2.278 -0.613 HO1 0TI 16 0TI H4 H4 H 0 1 N N N 89.877 61.386 13.614 1.322 2.034 0.422 H4 0TI 17 0TI H6 H6 H 0 1 N N N 89.575 63.433 16.041 -1.545 1.354 1.334 H6 0TI 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 0TI C C1 DOUB Y N 1 0TI C C5 SING Y N 2 0TI F C5 SING N N 3 0TI N C2 SING N N 4 0TI N C7 SING N N 5 0TI O C7 DOUB N N 6 0TI C1 C2 SING Y N 7 0TI O1 C6 SING N N 8 0TI C2 C3 DOUB Y N 9 0TI C3 C4 SING Y N 10 0TI C3 C6 SING N N 11 0TI C4 C5 DOUB Y N 12 0TI C6 C7 SING N N 13 0TI C H SING N N 14 0TI N HN SING N N 15 0TI C1 H1 SING N N 16 0TI O1 HO1 SING N N 17 0TI C4 H4 SING N N 18 0TI C6 H6 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 0TI SMILES ACDLabs 12.01 "c2cc1NC(=O)C(O)c1cc2F" 0TI 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-/m1/s1" 0TI InChIKey InChI 1.03 XYDTZHMQTYEJQN-SSDOTTSWSA-N 0TI SMILES_CANONICAL CACTVS 3.385 "O[C@H]1C(=O)Nc2ccc(F)cc12" 0TI SMILES CACTVS 3.385 "O[CH]1C(=O)Nc2ccc(F)cc12" 0TI SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "c1cc2c(cc1F)[C@H](C(=O)N2)O" 0TI SMILES "OpenEye OEToolkits" 1.7.6 "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 0TI "SYSTEMATIC NAME" ACDLabs 12.01 "(3R)-5-fluoro-3-hydroxy-1,3-dihydro-2H-indol-2-one" 0TI "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "(3R)-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 0TI "Create component" 2016-03-16 EBI 0TI "Initial release" 2016-05-25 RCSB #