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                    2008-10-14 
_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 InChI            InChI                1.02b InChI=1/C6H7NO2/c1-2-7-5(8)3-4-6(7)9/h3-4H,2H2,1H3 
NEQ InChIKey         InChI                1.02b HDFGOPSGAURCEO-UHFFFAOYAE                          
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                                   
# 
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     
# 
