data_KLF
# 
_chem_comp.id                                    KLF 
_chem_comp.name                                  "(2~{S},4~{R})-4-oxidanylpyrrolidine-2-carboxamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C5 H10 N2 O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2022-09-27 
_chem_comp.pdbx_modified_date                    2024-09-27 
_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                        130.145 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     KLF 
_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        7VEG 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBJ 
_chem_comp.pdbx_pcm                              N 
# 
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 
KLF N   N1  N 0 1 N N N N N N 4.651 -23.235 0.049  -0.176 1.337  0.319  N   KLF 1  
KLF CA  C1  C 0 1 N N S N N N 5.732 -24.009 -0.160 0.348  -0.051 0.402  CA  KLF 2  
KLF C   C2  C 0 1 N N N N N N 6.403 -23.683 -1.480 1.814  -0.087 0.057  C   KLF 3  
KLF O   O1  O 0 1 N N N N N N 7.563 -23.813 -1.600 2.337  0.871  -0.472 O   KLF 4  
KLF CB  C3  C 0 1 N N N N N N 5.178 -25.580 -0.146 -0.484 -0.808 -0.663 CB  KLF 5  
KLF CG  C4  C 0 1 N N R N N N 4.219 -25.571 0.744  -1.884 -0.165 -0.530 CG  KLF 6  
KLF CD  C5  C 0 1 N N N N N N 3.481 -24.187 0.448  -1.636 1.206  0.126  CD  KLF 7  
KLF OD1 O2  O 0 1 N N N N N N 4.786 -25.543 2.098  -2.721 -0.969 0.304  OD1 KLF 8  
KLF ND2 N2  N 0 1 N N N N N N 5.612 -23.202 -2.594 2.545  -1.185 0.336  ND2 KLF 9  
KLF H1  H1  H 0 1 N N N N N N 4.832 -22.584 0.787  0.033  1.853  1.161  H1  KLF 10 
KLF H3  H3  H 0 1 N N N N N N 6.466 -23.912 0.653  0.174  -0.469 1.394  H3  KLF 11 
KLF H4  H4  H 0 1 N N N N N N 4.791 -25.867 -1.135 -0.077 -0.641 -1.661 H4  KLF 12 
KLF H5  H5  H 0 1 N N N N N N 5.979 -26.274 0.149  -0.525 -1.873 -0.435 H5  KLF 13 
KLF H6  H6  H 0 1 N N N N N N 3.502 -26.397 0.632  -2.338 -0.040 -1.513 H6  KLF 14 
KLF H7  H7  H 0 1 N N N N N N 2.961 -23.818 1.344  -2.144 1.255  1.089  H7  KLF 15 
KLF H8  H8  H 0 1 N N N N N N 2.761 -24.293 -0.376 -1.997 2.001  -0.527 H8  KLF 16 
KLF H9  H9  H 0 1 N N N N N N 4.082 -25.537 2.736  -3.613 -0.615 0.424  H9  KLF 17 
KLF H10 H10 H 0 1 N N N N N N 6.055 -22.981 -3.463 2.127  -1.951 0.759  H10 KLF 18 
KLF H11 H11 H 0 1 N N N N N N 4.623 -23.090 -2.494 3.489  -1.209 0.114  H11 KLF 19 
# 
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 
KLF ND2 C   SING N N 1  
KLF O   C   DOUB N N 2  
KLF C   CA  SING N N 3  
KLF CA  CB  SING N N 4  
KLF CA  N   SING N N 5  
KLF CB  CG  SING N N 6  
KLF N   CD  SING N N 7  
KLF CD  CG  SING N N 8  
KLF CG  OD1 SING N N 9  
KLF N   H1  SING N N 10 
KLF CA  H3  SING N N 11 
KLF CB  H4  SING N N 12 
KLF CB  H5  SING N N 13 
KLF CG  H6  SING N N 14 
KLF CD  H7  SING N N 15 
KLF CD  H8  SING N N 16 
KLF OD1 H9  SING N N 17 
KLF ND2 H10 SING N N 18 
KLF ND2 H11 SING N N 19 
# 
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 
KLF InChI            InChI                1.06  "InChI=1S/C5H10N2O2/c6-5(9)4-1-3(8)2-7-4/h3-4,7-8H,1-2H2,(H2,6,9)/t3-,4+/m1/s1" 
KLF InChIKey         InChI                1.06  OJSXAYGYRGXDSQ-DMTCNVIQSA-N                                                     
KLF SMILES_CANONICAL CACTVS               3.385 "NC(=O)[C@@H]1C[C@@H](O)CN1"                                                    
KLF SMILES           CACTVS               3.385 "NC(=O)[CH]1C[CH](O)CN1"                                                        
KLF SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "C1[C@H](CN[C@@H]1C(=O)N)O"                                                     
KLF SMILES           "OpenEye OEToolkits" 2.0.7 "C1C(CNC1C(=O)N)O"                                                              
# 
_pdbx_chem_comp_identifier.comp_id           KLF 
_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},4~{R})-4-oxidanylpyrrolidine-2-carboxamide" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
KLF "Create component" 2022-09-27 PDBJ 
KLF "Initial release"  2022-10-19 RCSB 
KLF "Modify PCM"       2024-09-27 PDBE 
# 
