data_G7J # _chem_comp.id G7J _chem_comp.name "5-hydroxy-1,2-dihydro-6H-indol-6-one" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C8 H7 N O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2018-05-11 _chem_comp.pdbx_modified_date 2019-03-15 _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 149.147 _chem_comp.one_letter_code ? _chem_comp.three_letter_code G7J _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 6DDA _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 G7J N1 N1 N 0 1 N N N -39.790 14.172 66.405 -2.291 1.089 -0.000 N1 G7J 1 G7J C2 C1 C 0 1 N N N -41.083 14.897 66.429 -3.117 -0.124 -0.000 C2 G7J 2 G7J C3 C2 C 0 1 N N N -41.868 13.907 67.277 -2.157 -1.289 0.000 C3 G7J 3 G7J C4 C3 C 0 1 N N N -41.875 11.348 67.213 0.415 -1.435 0.000 C4 G7J 4 G7J C5 C4 C 0 1 N N N -41.193 10.243 66.883 1.535 -0.677 -0.000 C5 G7J 5 G7J C6 C5 C 0 1 N N N -39.802 10.330 66.293 1.436 0.784 0.000 C6 G7J 6 G7J C7 C6 C 0 1 N N N -39.264 11.708 66.110 0.187 1.421 0.000 C7 G7J 7 G7J C8 C7 C 0 1 N N N -39.997 12.790 66.466 -0.968 0.692 0.000 C8 G7J 8 G7J C9 C8 C 0 1 N N N -41.357 12.680 67.026 -0.900 -0.778 0.000 C9 G7J 9 G7J O1 O1 O 0 1 N N N -41.690 8.996 67.052 2.757 -1.273 -0.000 O1 G7J 10 G7J O2 O2 O 0 1 N N N -39.176 9.327 65.996 2.456 1.457 0.000 O2 G7J 11 G7J HN1 H1 H 0 1 N N N -39.305 14.394 65.559 -2.615 2.003 -0.004 HN1 G7J 12 G7J H2 H2 H 0 1 N Y N -40.999 15.882 66.910 -3.741 -0.153 0.893 H2 G7J 13 G7J H1 H3 H 0 1 N N N -41.512 15.016 65.423 -3.740 -0.153 -0.894 H1 G7J 14 G7J H3 H4 H 0 1 N N N -42.679 14.140 67.951 -2.421 -2.336 0.001 H3 G7J 15 G7J H4 H6 H 0 1 N N N -42.861 11.235 67.640 0.486 -2.513 -0.000 H4 G7J 16 G7J H7 H7 H 0 1 N N N -38.279 11.845 65.689 0.138 2.500 0.001 H7 G7J 17 G7J H1O H9 H 0 1 N N N -41.051 8.357 66.759 3.498 -0.651 -0.001 H1O G7J 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 G7J O2 C6 DOUB N N 1 G7J C7 C6 SING N N 2 G7J C7 C8 DOUB N N 3 G7J C6 C5 SING N N 4 G7J N1 C2 SING N N 5 G7J N1 C8 SING N N 6 G7J C2 C3 SING N N 7 G7J C8 C9 SING N N 8 G7J C5 O1 SING N N 9 G7J C5 C4 DOUB N N 10 G7J C9 C4 SING N N 11 G7J C9 C3 DOUB N N 12 G7J N1 HN1 SING N N 13 G7J C2 H2 SING N N 14 G7J C2 H1 SING N N 15 G7J C3 H3 SING N N 16 G7J C4 H4 SING N N 17 G7J C7 H7 SING N N 18 G7J O1 H1O 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 G7J SMILES ACDLabs 12.01 "N1CC=C2C=C(O)C(C=C12)=O" G7J InChI InChI 1.03 "InChI=1S/C8H7NO2/c10-7-3-5-1-2-9-6(5)4-8(7)11/h1,3-4,9-10H,2H2" G7J InChIKey InChI 1.03 RWEUJNADLANQCX-UHFFFAOYSA-N G7J SMILES_CANONICAL CACTVS 3.385 OC1=CC2=CCNC2=CC1=O G7J SMILES CACTVS 3.385 OC1=CC2=CCNC2=CC1=O G7J SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "C1C=C2C=C(C(=O)C=C2N1)O" G7J SMILES "OpenEye OEToolkits" 2.0.6 "C1C=C2C=C(C(=O)C=C2N1)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 G7J "SYSTEMATIC NAME" ACDLabs 12.01 "5-hydroxy-1,2-dihydro-6H-indol-6-one" G7J "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "5-oxidanyl-1,2-dihydroindol-6-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 G7J "Create component" 2018-05-11 RCSB G7J "Initial release" 2019-03-20 RCSB ##