data_NEQ # _chem_comp.id NEQ _chem_comp.name N-ETHYLMALEIMIDE _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C6 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 2000-11-28 _chem_comp.pdbx_modified_date 2011-06-04 _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 125.125 _chem_comp.one_letter_code ? _chem_comp.three_letter_code NEQ _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details ? _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 1G86 _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site EBI # 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 NEQ N1 N1 N 0 1 N N N -17.879 34.184 62.597 0.000 0.236 0.259 N1 NEQ 1 NEQ O1 O1 O 0 1 N N N -16.801 32.220 62.035 -2.246 0.154 -0.106 O1 NEQ 2 NEQ O2 O2 O 0 1 N N N -18.191 36.472 63.102 2.247 0.154 -0.117 O2 NEQ 3 NEQ C1 C1 C 0 1 N N N -16.758 33.397 62.263 -1.100 0.063 -0.494 C1 NEQ 4 NEQ C2 C2 C 0 1 N N N -15.573 34.330 62.264 -0.675 -0.256 -1.875 C2 NEQ 5 NEQ C3 C3 C 0 1 N N N -15.965 35.546 62.568 0.667 -0.258 -1.877 C3 NEQ 6 NEQ C4 C4 C 0 1 N N N -17.455 35.543 62.801 1.098 0.065 -0.499 C4 NEQ 7 NEQ C5 C5 C 0 1 N N N -19.287 33.676 62.715 0.004 0.566 1.686 C5 NEQ 8 NEQ C6 C6 C 0 1 N N N -19.582 33.288 64.125 0.003 -0.724 2.508 C6 NEQ 9 NEQ H21 1H2 H 0 1 N N N -14.555 34.041 62.047 -1.321 -0.450 -2.718 H21 NEQ 10 NEQ H31 1H3 H 0 1 N N N -15.322 36.411 62.640 1.309 -0.454 -2.723 H31 NEQ 11 NEQ H51 1H5 H 0 1 N N N -19.404 32.793 62.069 -0.884 1.150 1.926 H51 NEQ 12 NEQ H52 2H5 H 0 1 N N N -19.984 34.468 62.405 0.895 1.146 1.923 H52 NEQ 13 NEQ H61 1H6 H 0 1 N N N -20.535 33.740 64.438 0.006 -0.479 3.570 H61 NEQ 14 NEQ H62 2H6 H 0 1 N N N -18.774 33.646 64.780 -0.887 -1.305 2.271 H62 NEQ 15 NEQ H63 3H6 H 0 1 N N N -19.655 32.193 64.197 0.892 -1.308 2.268 H63 NEQ 16 # 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 NEQ N1 C1 SING N N 1 NEQ N1 C4 SING N N 2 NEQ N1 C5 SING N N 3 NEQ O1 C1 DOUB N N 4 NEQ O2 C4 DOUB N N 5 NEQ C1 C2 SING N N 6 NEQ C2 C3 DOUB N N 7 NEQ C2 H21 SING N N 8 NEQ C3 C4 SING N N 9 NEQ C3 H31 SING N N 10 NEQ C5 C6 SING N N 11 NEQ C5 H51 SING N N 12 NEQ C5 H52 SING N N 13 NEQ C6 H61 SING N N 14 NEQ C6 H62 SING N N 15 NEQ C6 H63 SING N N 16 # 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 NEQ SMILES ACDLabs 10.04 "O=C1C=CC(=O)N1CC" NEQ SMILES_CANONICAL CACTVS 3.341 "CCN1C(=O)C=CC1=O" NEQ SMILES CACTVS 3.341 "CCN1C(=O)C=CC1=O" NEQ SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "CCN1C(=O)C=CC1=O" NEQ SMILES "OpenEye OEToolkits" 1.5.0 "CCN1C(=O)C=CC1=O" NEQ InChI InChI 1.03 "InChI=1S/C6H7NO2/c1-2-7-5(8)3-4-6(7)9/h3-4H,2H2,1H3" NEQ InChIKey InChI 1.03 HDFGOPSGAURCEO-UHFFFAOYSA-N # 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 NEQ "SYSTEMATIC NAME" ACDLabs 10.04 1-ethyl-1H-pyrrole-2,5-dione NEQ "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 1-ethylpyrrole-2,5-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 NEQ "Create component" 2000-11-28 EBI NEQ "Modify descriptor" 2011-06-04 RCSB #