data_OIA # _chem_comp.id OIA _chem_comp.name "[(3S)-2-oxo-2,3-dihydro-1H-indol-3-yl]acetic acid" _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C10 H9 N O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2016-04-25 _chem_comp.pdbx_modified_date 2017-02-24 _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 191.183 _chem_comp.one_letter_code ? _chem_comp.three_letter_code OIA _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 5JIB _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 OIA O14 O1 O 0 1 N N N 0.472 -7.543 -31.201 -3.685 -1.344 -0.768 O14 OIA 1 OIA C11 C1 C 0 1 N N N -0.287 -8.594 -31.407 -2.728 -0.689 -0.092 C11 OIA 2 OIA O13 O2 O 0 1 N N N -1.546 -8.591 -31.481 -3.032 0.106 0.766 O13 OIA 3 OIA C10 C2 C 0 1 N N N 0.378 -9.972 -31.629 -1.276 -0.946 -0.402 C10 OIA 4 OIA C3 C3 C 0 1 N N S -0.378 -11.295 -31.157 -0.400 -0.078 0.504 C3 OIA 5 OIA C9 C4 C 0 1 Y N N -0.821 -11.381 -29.778 1.061 -0.406 0.299 C9 OIA 6 OIA C4 C5 C 0 1 Y N N -0.193 -11.377 -28.573 1.797 -1.556 0.478 C4 OIA 7 OIA C5 C6 C 0 1 Y N N -0.878 -11.484 -27.323 3.153 -1.557 0.201 C5 OIA 8 OIA C6 C7 C 0 1 Y N N -2.259 -11.647 -27.352 3.763 -0.403 -0.254 C6 OIA 9 OIA C7 C8 C 0 1 Y N N -2.906 -11.681 -28.627 3.029 0.751 -0.434 C7 OIA 10 OIA C8 C9 C 0 1 Y N N -2.181 -11.558 -29.792 1.663 0.760 -0.158 C8 OIA 11 OIA N1 N1 N 0 1 N N N -2.612 -11.584 -31.082 0.719 1.783 -0.257 N1 OIA 12 OIA C2 C10 C 0 1 N N N -1.563 -11.466 -31.909 -0.510 1.379 0.109 C2 OIA 13 OIA O12 O3 O 0 1 N N N -1.666 -11.406 -33.150 -1.516 2.055 0.121 O12 OIA 14 OIA H1 H1 H 0 1 N N N -0.073 -6.770 -31.115 -4.602 -1.146 -0.534 H1 OIA 15 OIA H2 H2 H 0 1 N N N 0.553 -10.072 -32.710 -1.048 -1.998 -0.228 H2 OIA 16 OIA H3 H3 H 0 1 N N N 1.343 -9.950 -31.102 -1.078 -0.699 -1.444 H3 OIA 17 OIA H4 H4 H 0 1 N N N 0.300 -12.138 -31.359 -0.679 -0.215 1.549 H4 OIA 18 OIA H5 H5 H 0 1 N N N 0.883 -11.288 -28.559 1.317 -2.455 0.834 H5 OIA 19 OIA H6 H6 H 0 1 N N N -0.341 -11.440 -26.387 3.733 -2.457 0.340 H6 OIA 20 OIA H7 H7 H 0 1 N N N -2.826 -11.745 -26.438 4.822 -0.404 -0.470 H7 OIA 21 OIA H8 H8 H 0 1 N N N -3.978 -11.805 -28.677 3.513 1.648 -0.789 H8 OIA 22 OIA H9 H9 H 0 1 N N N -3.565 -11.677 -31.370 0.925 2.682 -0.557 H9 OIA 23 # 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 OIA O12 C2 DOUB N N 1 OIA C2 C3 SING N N 2 OIA C2 N1 SING N N 3 OIA C10 C11 SING N N 4 OIA C10 C3 SING N N 5 OIA O13 C11 DOUB N N 6 OIA C11 O14 SING N N 7 OIA C3 C9 SING N N 8 OIA N1 C8 SING N N 9 OIA C8 C9 DOUB Y N 10 OIA C8 C7 SING Y N 11 OIA C9 C4 SING Y N 12 OIA C7 C6 DOUB Y N 13 OIA C4 C5 DOUB Y N 14 OIA C6 C5 SING Y N 15 OIA O14 H1 SING N N 16 OIA C10 H2 SING N N 17 OIA C10 H3 SING N N 18 OIA C3 H4 SING N N 19 OIA C4 H5 SING N N 20 OIA C5 H6 SING N N 21 OIA C6 H7 SING N N 22 OIA C7 H8 SING N N 23 OIA N1 H9 SING N N 24 # 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 OIA SMILES ACDLabs 12.01 "OC(=O)CC2c1ccccc1NC2=O" OIA InChI InChI 1.03 "InChI=1S/C10H9NO3/c12-9(13)5-7-6-3-1-2-4-8(6)11-10(7)14/h1-4,7H,5H2,(H,11,14)(H,12,13)/t7-/m0/s1" OIA InChIKey InChI 1.03 ILGMGHZPXRDCCS-ZETCQYMHSA-N OIA SMILES_CANONICAL CACTVS 3.385 "OC(=O)C[C@@H]1C(=O)Nc2ccccc12" OIA SMILES CACTVS 3.385 "OC(=O)C[CH]1C(=O)Nc2ccccc12" OIA SMILES_CANONICAL "OpenEye OEToolkits" 2.0.4 "c1ccc2c(c1)[C@@H](C(=O)N2)CC(=O)O" OIA SMILES "OpenEye OEToolkits" 2.0.4 "c1ccc2c(c1)C(C(=O)N2)CC(=O)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 OIA "SYSTEMATIC NAME" ACDLabs 12.01 "[(3S)-2-oxo-2,3-dihydro-1H-indol-3-yl]acetic acid" OIA "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.4 "2-[(3~{S})-2-oxidanylidene-1,3-dihydroindol-3-yl]ethanoic 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 OIA "Create component" 2016-04-25 RCSB OIA "Initial release" 2017-03-01 RCSB #