data_8SD # _chem_comp.id 8SD _chem_comp.name 5-hydroxy-1,3-dihydro-2H-indol-2-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 2017-03-03 _chem_comp.pdbx_modified_date 2017-03-10 _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 8SD _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 5PO2 _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 8SD N1 N1 N 0 1 N N N -10.273 12.299 -0.506 1.725 0.983 -0.008 N1 8SD 1 8SD C4 C1 C 0 1 Y N N -10.189 14.244 -2.072 -0.728 1.631 -0.000 C4 8SD 2 8SD C5 C2 C 0 1 Y N N -9.438 15.337 -2.452 -2.021 1.151 0.009 C5 8SD 3 8SD C6 C3 C 0 1 Y N N -8.230 15.651 -1.815 -2.261 -0.215 0.019 C6 8SD 4 8SD C7 C4 C 0 1 Y N N -7.746 14.855 -0.784 -1.192 -1.102 0.019 C7 8SD 5 8SD C8 C5 C 0 1 Y N N -8.500 13.757 -0.417 0.098 -0.621 0.009 C8 8SD 6 8SD C1 C6 C 0 1 N N N -8.209 12.746 0.655 1.447 -1.301 -0.000 C1 8SD 7 8SD C2 C7 C 0 1 N N N -9.438 11.857 0.465 2.438 -0.156 -0.005 C2 8SD 8 8SD C3 C8 C 0 1 Y N N -9.701 13.457 -1.053 0.348 0.746 -0.000 C3 8SD 9 8SD O1 O1 O 0 1 N N N -7.540 16.755 -2.228 -3.537 -0.685 0.028 O1 8SD 10 8SD O2 O2 O 0 1 N N N -9.645 10.846 1.120 3.647 -0.250 -0.006 O2 8SD 11 8SD H1 H1 H 0 1 N N N -11.137 11.878 -0.782 2.121 1.869 -0.012 H1 8SD 12 8SD H2 H2 H 0 1 N N N -11.126 14.014 -2.557 -0.549 2.696 -0.008 H2 8SD 13 8SD H3 H3 H 0 1 N N N -9.789 15.964 -3.258 -2.851 1.842 0.009 H3 8SD 14 8SD H4 H4 H 0 1 N N N -6.815 15.086 -0.288 -1.372 -2.167 0.026 H4 8SD 15 8SD H5 H5 H 0 1 N N N -7.271 12.202 0.469 1.574 -1.910 0.895 H5 8SD 16 8SD H6 H6 H 0 1 N N N -8.177 13.201 1.656 1.560 -1.913 -0.895 H6 8SD 17 8SD H7 H7 H 0 1 N N N -6.747 16.845 -1.712 -3.911 -0.826 -0.852 H7 8SD 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 8SD C5 C4 DOUB Y N 1 8SD C5 C6 SING Y N 2 8SD O1 C6 SING N N 3 8SD C4 C3 SING Y N 4 8SD C6 C7 DOUB Y N 5 8SD C3 N1 SING N N 6 8SD C3 C8 DOUB Y N 7 8SD C7 C8 SING Y N 8 8SD N1 C2 SING N N 9 8SD C8 C1 SING N N 10 8SD C2 C1 SING N N 11 8SD C2 O2 DOUB N N 12 8SD N1 H1 SING N N 13 8SD C4 H2 SING N N 14 8SD C5 H3 SING N N 15 8SD C7 H4 SING N N 16 8SD C1 H5 SING N N 17 8SD C1 H6 SING N N 18 8SD O1 H7 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 8SD SMILES ACDLabs 12.01 "N1C(Cc2cc(ccc12)O)=O" 8SD InChI InChI 1.03 "InChI=1S/C8H7NO2/c10-6-1-2-7-5(3-6)4-8(11)9-7/h1-3,10H,4H2,(H,9,11)" 8SD InChIKey InChI 1.03 ZGTUSQAQXWSMDW-UHFFFAOYSA-N 8SD SMILES_CANONICAL CACTVS 3.385 "Oc1ccc2NC(=O)Cc2c1" 8SD SMILES CACTVS 3.385 "Oc1ccc2NC(=O)Cc2c1" 8SD SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "c1cc2c(cc1O)CC(=O)N2" 8SD SMILES "OpenEye OEToolkits" 2.0.6 "c1cc2c(cc1O)CC(=O)N2" # 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 8SD "SYSTEMATIC NAME" ACDLabs 12.01 5-hydroxy-1,3-dihydro-2H-indol-2-one 8SD "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 5-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 8SD "Create component" 2017-03-03 RCSB 8SD "Initial release" 2017-03-15 RCSB #