data_UKX
# 
_chem_comp.id                                    UKX 
_chem_comp.name                                  "(2S)-2-(2-oxidanylidenepyrrolidin-1-yl)butanamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C8 H14 N2 O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         levetiracetam 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2023-06-09 
_chem_comp.pdbx_modified_date                    2024-04-26 
_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                        170.209 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     UKX 
_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        8JLC 
_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.pdbx_backbone_atom_flag 
_chem_comp_atom.pdbx_n_terminal_atom_flag 
_chem_comp_atom.pdbx_c_terminal_atom_flag 
_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 
UKX O1  O1  O 0 1 N N N N N N 127.838 121.692 140.781 0.482  0.561  1.795  O1  UKX 1  
UKX O2  O2  O 0 1 N N N N N N 127.688 121.810 145.086 -1.064 1.877  -0.057 O2  UKX 2  
UKX N1  N1  N 0 1 N N N N N N 126.277 122.000 142.424 0.538  -0.179 -0.348 N1  UKX 3  
UKX C1  C1  C 0 1 N N N N N N 126.828 121.342 141.325 1.093  0.290  0.783  C1  UKX 4  
UKX C2  C2  C 0 1 N N N N N N 125.919 120.130 140.876 2.589  0.431  0.609  C2  UKX 5  
UKX C3  C3  C 0 1 N N N N N N 124.749 120.103 141.864 2.800  0.373  -0.922 C3  UKX 6  
UKX C4  C4  C 0 1 N N N N N N 125.067 121.277 142.924 1.553  -0.413 -1.382 C4  UKX 7  
UKX C5  C5  C 0 1 N N N N N N 127.952 122.534 144.146 -1.658 0.854  -0.322 C5  UKX 8  
UKX C6  C6  C 0 1 N N S N N N 126.742 123.103 143.081 -0.895 -0.430 -0.524 C6  UKX 9  
UKX C7  C7  C 0 1 N N N N N N 125.721 123.767 144.049 -1.360 -1.467 0.501  C7  UKX 10 
UKX C8  C8  C 0 1 N N N N N N 125.725 125.293 143.954 -0.677 -2.806 0.218  C8  UKX 11 
UKX N2  N2  N 0 1 N N N N N N 129.266 122.890 143.904 -3.001 0.864  -0.435 N2  UKX 12 
UKX H1  H1  H 0 1 N N N N N N 125.552 120.285 139.851 2.931  1.387  1.006  H1  UKX 13 
UKX H2  H2  H 0 1 N N N N N N 126.484 119.188 140.925 3.109  -0.394 1.097  H2  UKX 14 
UKX H3  H3  H 0 1 N N N N N N 123.800 120.299 141.344 2.810  1.375  -1.352 H3  UKX 15 
UKX H4  H4  H 0 1 N N N N N N 125.267 120.846 143.916 1.782  -1.477 -1.452 H4  UKX 16 
UKX H5  H5  H 0 1 N N N N N N 127.187 123.856 142.414 -1.077 -0.807 -1.530 H5  UKX 17 
UKX H6  H6  H 0 1 N N N N N N 124.713 123.402 143.802 -1.098 -1.130 1.503  H6  UKX 18 
UKX H7  H7  H 0 1 N N N N N N 125.974 123.478 145.080 -2.441 -1.588 0.429  H7  UKX 19 
UKX H8  H8  H 0 1 N N N N N N 124.987 125.707 144.657 -1.009 -3.545 0.947  H8  UKX 20 
UKX H9  H9  H 0 1 N N N N N N 126.726 125.673 144.207 -0.939 -3.143 -0.785 H9  UKX 21 
UKX H10 H10 H 0 1 N N N N N N 125.465 125.597 142.929 0.404  -2.685 0.289  H10 UKX 22 
UKX H11 H11 H 0 1 N N N N N N 129.994 122.552 144.501 -3.492 1.690  -0.306 H11 UKX 23 
UKX H12 H12 H 0 1 N N N N N N 129.489 123.485 143.132 -3.476 0.045  -0.647 H12 UKX 24 
UKX H13 H13 H 0 1 N N N N N N 124.214 121.968 142.990 1.204  -0.038 -2.344 H13 UKX 25 
UKX H14 H14 H 0 1 N N N N N N 124.695 119.129 142.372 3.714  -0.165 -1.169 H14 UKX 26 
# 
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 
UKX O1 C1  DOUB N N 1  
UKX O2 C5  DOUB N N 2  
UKX N1 C1  SING N N 3  
UKX N1 C4  SING N N 4  
UKX N1 C6  SING N N 5  
UKX C1 C2  SING N N 6  
UKX C2 C3  SING N N 7  
UKX C3 C4  SING N N 8  
UKX C5 N2  SING N N 9  
UKX C6 C7  SING N N 10 
UKX C7 C8  SING N N 11 
UKX C6 C5  SING N N 12 
UKX C2 H1  SING N N 13 
UKX C2 H2  SING N N 14 
UKX C3 H3  SING N N 15 
UKX C4 H4  SING N N 16 
UKX C6 H5  SING N N 17 
UKX C7 H6  SING N N 18 
UKX C7 H7  SING N N 19 
UKX C8 H8  SING N N 20 
UKX C8 H9  SING N N 21 
UKX C8 H10 SING N N 22 
UKX N2 H11 SING N N 23 
UKX N2 H12 SING N N 24 
UKX C4 H13 SING N N 25 
UKX C3 H14 SING N N 26 
# 
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 
UKX InChI            InChI                1.06  "InChI=1S/C8H14N2O2/c1-2-6(8(9)12)10-5-3-4-7(10)11/h6H,2-5H2,1H3,(H2,9,12)/t6-/m0/s1" 
UKX InChIKey         InChI                1.06  HPHUVLMMVZITSG-LURJTMIESA-N                                                           
UKX SMILES_CANONICAL CACTVS               3.385 "CC[C@H](N1CCCC1=O)C(N)=O"                                                            
UKX SMILES           CACTVS               3.385 "CC[CH](N1CCCC1=O)C(N)=O"                                                             
UKX SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CC[C@@H](C(=O)N)N1CCCC1=O"                                                           
UKX SMILES           "OpenEye OEToolkits" 2.0.7 "CCC(C(=O)N)N1CCCC1=O"                                                                
# 
_pdbx_chem_comp_identifier.comp_id           UKX 
_pdbx_chem_comp_identifier.type              "SYSTEMATIC NAME" 
_pdbx_chem_comp_identifier.program           "OpenEye OEToolkits" 
_pdbx_chem_comp_identifier.program_version   2.0.7 
_pdbx_chem_comp_identifier.identifier        "(2~{S})-2-(2-oxidanylidenepyrrolidin-1-yl)butanamide" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
UKX "Create component" 2023-06-09 PDBJ 
UKX "Initial release"  2024-05-01 RCSB 
# 
_pdbx_chem_comp_synonyms.ordinal      1 
_pdbx_chem_comp_synonyms.comp_id      UKX 
_pdbx_chem_comp_synonyms.name         levetiracetam 
_pdbx_chem_comp_synonyms.provenance   AUTHOR 
_pdbx_chem_comp_synonyms.type         ? 
# 
