data_9V2
# 
_chem_comp.id                                    9V2 
_chem_comp.name                                  "(3~{S})-3-ethyl-3-methyl-pyrrolidine-2,5-dione" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C7 H11 N O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2017-07-14 
_chem_comp.pdbx_modified_date                    2018-10-05 
_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                        141.168 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     9V2 
_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        5OH3 
_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 
9V2 O1  O1  O 0 1 N N N 26.212 15.961 -8.457  0.889  -1.866 0.260  O1  9V2 1  
9V2 C4  C1  C 0 1 N N N 25.132 16.441 -8.152  0.119  -0.937 0.145  C4  9V2 2  
9V2 N   N1  N 0 1 N N N 23.945 15.823 -8.266  -1.202 -1.044 -0.048 N   9V2 3  
9V2 C1  C2  C 0 1 N N S 24.949 17.823 -7.573  0.497  0.527  0.202  C1  9V2 4  
9V2 C3  C3  C 0 1 N N N 24.960 18.875 -8.684  1.472  0.876  -0.924 C3  9V2 5  
9V2 C7  C4  C 0 1 N N N 26.233 18.931 -9.514  2.754  0.057  -0.761 C7  9V2 6  
9V2 C5  C5  C 0 1 N N N 26.017 18.173 -6.564  1.099  0.874  1.565  C5  9V2 7  
9V2 C2  C6  C 0 1 N N N 23.543 17.674 -6.967  -0.848 1.255  0.002  C2  9V2 8  
9V2 C6  C7  C 0 1 N N N 23.044 16.360 -7.563  -1.844 0.126  -0.144 C6  9V2 9  
9V2 O2  O2  O 0 1 N N N 21.923 15.882 -7.376  -3.036 0.261  -0.319 O2  9V2 10 
9V2 H1  H1  H 0 1 N N N 23.791 15.023 -8.846  -1.655 -1.899 -0.112 H1  9V2 11 
9V2 H2  H2  H 0 1 N N N 24.814 19.861 -8.219  1.014  0.646  -1.886 H2  9V2 12 
9V2 H3  H3  H 0 1 N N N 24.121 18.661 -9.363  1.711  1.939  -0.881 H3  9V2 13 
9V2 H4  H4  H 0 1 N N N 26.138 19.715 -10.280 3.212  0.288  0.201  H4  9V2 14 
9V2 H5  H5  H 0 1 N N N 27.087 19.159 -8.860  2.515  -1.005 -0.804 H5  9V2 15 
9V2 H6  H6  H 0 1 N N N 26.395 17.959 -10.003 3.449  0.306  -1.563 H6  9V2 16 
9V2 H7  H7  H 0 1 N N N 26.021 17.424 -5.758  2.000  0.281  1.726  H7  9V2 17 
9V2 H8  H8  H 0 1 N N N 26.999 18.184 -7.059  1.353  1.934  1.591  H8  9V2 18 
9V2 H9  H9  H 0 1 N N N 25.809 19.167 -6.140  0.375  0.655  2.349  H9  9V2 19 
9V2 H10 H10 H 0 1 N N N 23.591 17.617 -5.870  -1.087 1.865  0.873  H10 9V2 20 
9V2 H11 H11 H 0 1 N N N 22.895 18.512 -7.263  -0.821 1.869  -0.899 H11 9V2 21 
# 
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 
9V2 C7 C3  SING N N 1  
9V2 C3 C1  SING N N 2  
9V2 O1 C4  DOUB N N 3  
9V2 N  C4  SING N N 4  
9V2 N  C6  SING N N 5  
9V2 C4 C1  SING N N 6  
9V2 C1 C2  SING N N 7  
9V2 C1 C5  SING N N 8  
9V2 C6 O2  DOUB N N 9  
9V2 C6 C2  SING N N 10 
9V2 N  H1  SING N N 11 
9V2 C3 H2  SING N N 12 
9V2 C3 H3  SING N N 13 
9V2 C7 H4  SING N N 14 
9V2 C7 H5  SING N N 15 
9V2 C7 H6  SING N N 16 
9V2 C5 H7  SING N N 17 
9V2 C5 H8  SING N N 18 
9V2 C5 H9  SING N N 19 
9V2 C2 H10 SING N N 20 
9V2 C2 H11 SING N N 21 
# 
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 
9V2 InChI            InChI                1.03  "InChI=1S/C7H11NO2/c1-3-7(2)4-5(9)8-6(7)10/h3-4H2,1-2H3,(H,8,9,10)/t7-/m0/s1" 
9V2 InChIKey         InChI                1.03  HAPOVYFOVVWLRS-ZETCQYMHSA-N                                                   
9V2 SMILES_CANONICAL CACTVS               3.385 "CC[C@@]1(C)CC(=O)NC1=O"                                                      
9V2 SMILES           CACTVS               3.385 "CC[C]1(C)CC(=O)NC1=O"                                                        
9V2 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CC[C@]1(CC(=O)NC1=O)C"                                                       
9V2 SMILES           "OpenEye OEToolkits" 2.0.6 "CCC1(CC(=O)NC1=O)C"                                                          
# 
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 
9V2 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "(3~{S})-3-ethyl-3-methyl-pyrrolidine-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 
9V2 "Create component" 2017-07-14 EBI  
9V2 "Initial release"  2018-10-10 RCSB 
# 
