data_88P # _chem_comp.id 88P _chem_comp.name "ethyl 3-methyl-4-oxo-4,5,6,7-tetrahydro-2H-isoindole-1-carboxylate" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C12 H15 N O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2017-01-12 _chem_comp.pdbx_modified_date 2017-06-09 _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 221.252 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 88P _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 5UEP _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 88P C4 C1 C 0 1 Y N N -12.768 11.158 0.112 1.638 -0.445 -0.034 C4 88P 1 88P C5 C2 C 0 1 N N N -11.615 11.969 -0.125 3.056 -0.051 -0.061 C5 88P 2 88P C6 C3 C 0 1 N N N -11.812 13.433 0.191 3.309 1.416 -0.372 C6 88P 3 88P C7 C4 C 0 1 Y N N -14.830 10.540 0.839 -0.570 -0.139 -0.018 C7 88P 4 88P C8 C5 C 0 1 Y N N -12.970 9.860 -0.289 1.041 -1.678 -0.007 C8 88P 5 88P C10 C6 C 0 1 N N N -17.904 11.397 2.559 -4.292 0.346 0.004 C10 88P 6 88P C3 C7 C 0 1 Y N N -13.925 11.590 0.822 0.603 0.533 -0.040 C3 88P 7 88P C9 C8 C 0 1 N N N -16.135 10.369 1.429 -1.906 0.465 -0.018 C9 88P 8 88P C2 C9 C 0 1 N N N -14.009 12.959 1.397 0.877 2.013 -0.063 C2 88P 9 88P C1 C10 C 0 1 N N N -12.620 13.587 1.480 2.309 2.265 0.420 C1 88P 10 88P C12 C11 C 0 1 N N N -12.115 8.931 -1.046 1.752 -3.006 0.012 C12 88P 11 88P C11 C12 C 0 1 N N N -18.004 11.828 4.000 -5.407 -0.702 0.032 C11 88P 12 88P N13 N1 N 0 1 Y N N -14.219 9.517 0.159 -0.293 -1.494 0.001 N13 88P 13 88P O14 O1 O 0 1 N N N -10.549 11.540 -0.540 3.955 -0.838 0.149 O14 88P 14 88P O16 O2 O 0 1 N N N -16.785 9.332 1.337 -2.027 1.675 -0.040 O16 88P 15 88P O15 O3 O 0 1 N N N -16.537 11.468 2.143 -3.002 -0.321 0.005 O15 88P 16 88P H1 H1 H 0 1 N N N -10.831 13.914 0.317 4.325 1.682 -0.082 H1 88P 17 88P H2 H2 H 0 1 N N N -12.352 13.915 -0.637 3.173 1.593 -1.439 H2 88P 18 88P H3 H3 H 0 1 N N N -18.515 12.063 1.932 -4.386 0.952 -0.897 H3 88P 19 88P H4 H4 H 0 1 N N N -18.267 10.363 2.458 -4.372 0.985 0.882 H4 88P 20 88P H5 H5 H 0 1 N N N -14.651 13.582 0.757 0.764 2.389 -1.080 H5 88P 21 88P H6 H6 H 0 1 N N N -14.442 12.902 2.407 0.176 2.524 0.596 H6 88P 22 88P H7 H7 H 0 1 N N N -12.067 13.105 2.299 2.382 2.009 1.477 H7 88P 23 88P H8 H8 H 0 1 N N N -12.733 14.660 1.696 2.552 3.319 0.289 H8 88P 24 88P H9 H9 H 0 1 N N N -11.487 8.358 -0.348 1.932 -3.307 1.043 H9 88P 25 88P H10 H10 H 0 1 N N N -12.746 8.240 -1.623 1.135 -3.756 -0.484 H10 88P 26 88P H11 H11 H 0 1 N N N -11.472 9.501 -1.733 2.704 -2.916 -0.512 H11 88P 27 88P H12 H12 H 0 1 N N N -19.053 11.776 4.327 -6.375 -0.201 0.031 H12 88P 28 88P H13 H13 H 0 1 N N N -17.392 11.162 4.625 -5.327 -1.341 -0.847 H13 88P 29 88P H14 H14 H 0 1 N N N -17.640 12.861 4.100 -5.313 -1.308 0.933 H14 88P 30 88P H15 H15 H 0 1 N N N -14.638 8.622 0.007 -0.956 -2.201 0.019 H15 88P 31 # 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 88P C12 C8 SING N N 1 88P O14 C5 DOUB N N 2 88P C8 C4 DOUB Y N 3 88P C8 N13 SING Y N 4 88P C5 C4 SING N N 5 88P C5 C6 SING N N 6 88P C4 C3 SING Y N 7 88P N13 C7 SING Y N 8 88P C6 C1 SING N N 9 88P C3 C7 DOUB Y N 10 88P C3 C2 SING N N 11 88P C7 C9 SING N N 12 88P O16 C9 DOUB N N 13 88P C2 C1 SING N N 14 88P C9 O15 SING N N 15 88P O15 C10 SING N N 16 88P C10 C11 SING N N 17 88P C6 H1 SING N N 18 88P C6 H2 SING N N 19 88P C10 H3 SING N N 20 88P C10 H4 SING N N 21 88P C2 H5 SING N N 22 88P C2 H6 SING N N 23 88P C1 H7 SING N N 24 88P C1 H8 SING N N 25 88P C12 H9 SING N N 26 88P C12 H10 SING N N 27 88P C12 H11 SING N N 28 88P C11 H12 SING N N 29 88P C11 H13 SING N N 30 88P C11 H14 SING N N 31 88P N13 H15 SING N N 32 # 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 88P SMILES ACDLabs 12.01 "c21c(c(C(OCC)=O)nc1C)CCCC2=O" 88P InChI InChI 1.03 "InChI=1S/C12H15NO3/c1-3-16-12(15)11-8-5-4-6-9(14)10(8)7(2)13-11/h13H,3-6H2,1-2H3" 88P InChIKey InChI 1.03 QMQMLKBVJSOVCI-UHFFFAOYSA-N 88P SMILES_CANONICAL CACTVS 3.385 "CCOC(=O)c1[nH]c(C)c2C(=O)CCCc12" 88P SMILES CACTVS 3.385 "CCOC(=O)c1[nH]c(C)c2C(=O)CCCc12" 88P SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CCOC(=O)c1c2c(c([nH]1)C)C(=O)CCC2" 88P SMILES "OpenEye OEToolkits" 2.0.6 "CCOC(=O)c1c2c(c([nH]1)C)C(=O)CCC2" # 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 88P "SYSTEMATIC NAME" ACDLabs 12.01 "ethyl 3-methyl-4-oxo-4,5,6,7-tetrahydro-2H-isoindole-1-carboxylate" 88P "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "ethyl 3-methyl-4-oxidanylidene-2,5,6,7-tetrahydroisoindole-1-carboxylate" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 88P "Create component" 2017-01-12 RCSB 88P "Initial release" 2017-06-14 RCSB #