data_73D # _chem_comp.id 73D _chem_comp.name 1-ethylindole-2,3-dione _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C10 H9 N O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2016-08-19 _chem_comp.pdbx_modified_date 2018-08-24 _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 175.184 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 73D _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 5GQ6 _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site PDBJ # 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 73D O11 O1 O 0 1 N N N -38.691 13.858 -10.124 -2.568 1.174 -0.202 O11 73D 1 73D C8 C1 C 0 1 N N N -38.001 13.664 -11.137 -1.417 0.794 -0.151 C8 73D 2 73D C9 C2 C 0 1 N N N -37.437 12.426 -11.520 -0.207 1.656 0.057 C9 73D 3 73D O12 O2 O 0 1 N N N -38.293 11.291 -11.474 -0.173 2.860 0.207 O12 73D 4 73D C1 C3 C 0 1 Y N N -36.797 12.681 -12.757 0.931 0.719 0.039 C1 73D 5 73D C2 C4 C 0 1 Y N N -36.214 11.864 -13.663 2.308 0.890 0.177 C2 73D 6 73D C3 C5 C 0 1 Y N N -35.582 12.384 -14.799 3.143 -0.207 0.114 C3 73D 7 73D C4 C6 C 0 1 Y N N -35.589 13.767 -14.949 2.615 -1.471 -0.085 C4 73D 8 73D C5 C7 C 0 1 Y N N -36.204 14.577 -13.977 1.251 -1.652 -0.224 C5 73D 9 73D C6 C8 C 0 1 Y N N -36.768 14.041 -12.896 0.392 -0.563 -0.164 C6 73D 10 73D N7 N1 N 0 1 N N N -37.447 14.620 -11.891 -0.994 -0.477 -0.266 N7 73D 11 73D C10 C9 C 0 1 N N N -37.777 16.019 -11.769 -1.879 -1.625 -0.474 C10 73D 12 73D C11 C10 C 0 1 N N N -36.528 16.708 -11.226 -2.303 -2.195 0.882 C11 73D 13 73D H3 H3 H 0 1 N N N -36.236 10.795 -13.508 2.719 1.877 0.332 H3 73D 14 73D H4 H4 H 0 1 N N N -35.110 11.740 -15.526 4.211 -0.079 0.220 H4 73D 15 73D H5 H5 H 0 1 N N N -35.122 14.219 -15.812 3.275 -2.325 -0.133 H5 73D 16 73D H6 H6 H 0 1 N N N -36.219 15.649 -14.109 0.853 -2.644 -0.379 H6 73D 17 73D H7 H7 H 0 1 N N N -38.044 16.434 -12.752 -2.763 -1.307 -1.027 H7 73D 18 73D H8 H8 H 0 1 N N N -38.619 16.153 -11.073 -1.352 -2.392 -1.041 H8 73D 19 73D H9 H9 H 0 1 N N N -36.723 17.785 -11.112 -1.419 -2.513 1.434 H9 73D 20 73D H10 H10 H 0 1 N N N -36.267 16.277 -10.248 -2.830 -1.428 1.449 H10 73D 21 73D H11 H11 H 0 1 N N N -35.693 16.559 -11.927 -2.962 -3.049 0.727 H11 73D 22 # 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 73D C4 C3 DOUB Y N 1 73D C4 C5 SING Y N 2 73D C3 C2 SING Y N 3 73D C5 C6 DOUB Y N 4 73D C2 C1 DOUB Y N 5 73D C6 C1 SING Y N 6 73D C6 N7 SING N N 7 73D C1 C9 SING N N 8 73D N7 C10 SING N N 9 73D N7 C8 SING N N 10 73D C10 C11 SING N N 11 73D C9 O12 DOUB N N 12 73D C9 C8 SING N N 13 73D C8 O11 DOUB N N 14 73D C2 H3 SING N N 15 73D C3 H4 SING N N 16 73D C4 H5 SING N N 17 73D C5 H6 SING N N 18 73D C10 H7 SING N N 19 73D C10 H8 SING N N 20 73D C11 H9 SING N N 21 73D C11 H10 SING N N 22 73D C11 H11 SING N N 23 # 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 73D InChI InChI 1.03 "InChI=1S/C10H9NO2/c1-2-11-8-6-4-3-5-7(8)9(12)10(11)13/h3-6H,2H2,1H3" 73D InChIKey InChI 1.03 ORYSFKVWQQMDAX-UHFFFAOYSA-N 73D SMILES_CANONICAL CACTVS 3.385 "CCN1C(=O)C(=O)c2ccccc12" 73D SMILES CACTVS 3.385 "CCN1C(=O)C(=O)c2ccccc12" 73D SMILES_CANONICAL "OpenEye OEToolkits" 2.0.5 "CCN1c2ccccc2C(=O)C1=O" 73D SMILES "OpenEye OEToolkits" 2.0.5 "CCN1c2ccccc2C(=O)C1=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 73D "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.5 1-ethylindole-2,3-dione # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 73D "Create component" 2016-08-19 PDBJ 73D "Initial release" 2018-08-29 RCSB #