data_MKF
# 
_chem_comp.id                                    MKF 
_chem_comp.name                                  "(2~{S})-2-azanyl-3-(dimethylcarbamoyloxy)propanoic acid" 
_chem_comp.type                                  "L-peptide linking" 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C6 H12 N2 O4" 
_chem_comp.mon_nstd_parent_comp_id               SER 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2022-07-27 
_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                        176.170 
_chem_comp.one_letter_code                       X 
_chem_comp.three_letter_code                     MKF 
_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        8AI7 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBE 
_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 
MKF C1  C1  C 0 1 N N N N N N 15.450 37.605 43.195 -3.108 1.486  0.667  C1  MKF 1  
MKF C2  C2  C 0 1 N N N N N N 15.320 38.931 41.068 -4.227 -0.621 -0.198 C2  MKF 2  
MKF C   C3  C 0 1 N N N N N N 16.022 36.593 41.056 -1.801 -0.417 -0.112 C   MKF 3  
MKF O   O1  O 0 1 N N N N N N 16.217 36.693 39.838 -1.719 -1.538 -0.572 O   MKF 4  
MKF N   N1  N 0 1 N N N N N N 15.613 37.664 41.739 -3.010 0.134  0.113  N   MKF 5  
MKF N1  N2  N 0 1 N N N N N N 17.166 31.948 41.395 1.716  1.739  -0.582 N1  MKF 6  
MKF CA  C4  C 0 1 N N S N N N 16.291 33.129 41.446 1.734  0.557  0.290  CA  MKF 7  
MKF C3  C5  C 0 1 N N N N N N 15.152 32.997 40.434 3.046  -0.166 0.129  C3  MKF 8  
MKF O1  O2  O 0 1 N N N N N N 14.375 32.032 40.503 3.721  0.020  -0.856 O1  MKF 9  
MKF CB  C6  C 0 1 N N N N N N 17.105 34.422 41.214 0.586  -0.378 -0.094 CB  MKF 10 
MKF OG  O3  O 0 1 N N N N N N 16.448 35.517 41.824 -0.682 0.277  0.173  OG  MKF 11 
MKF OXT O4  O 0 1 N Y N N N N 15.032 33.944 39.492 3.466  -1.016 1.079  OXT MKF 12 
MKF H1  H1  H 0 1 N N N N N N 15.108 38.582 43.566 -3.133 1.432  1.755  H1  MKF 13 
MKF H2  H2  H 0 1 N N N N N N 14.706 36.836 43.450 -2.244 2.071  0.352  H2  MKF 14 
MKF H3  H3  H 0 1 N N N N N N 16.413 37.352 43.662 -4.020 1.962  0.306  H3  MKF 15 
MKF H4  H4  H 0 1 N N N N N N 15.001 39.675 41.812 -3.957 -1.598 -0.598 H4  MKF 16 
MKF H5  H5  H 0 1 N N N N N N 16.223 39.291 40.554 -4.816 -0.751 0.711  H5  MKF 17 
MKF H6  H6  H 0 1 N N N N N N 14.516 38.779 40.333 -4.814 -0.075 -0.936 H6  MKF 18 
MKF H7  H7  H 0 1 N N N N N N 17.904 32.050 42.062 1.823  1.476  -1.550 H7  MKF 19 
MKF H8  H8  H 0 1 N N N N N N 16.634 31.129 41.610 0.873  2.277  -0.445 H8  MKF 20 
MKF H10 H10 H 0 1 N N N N N N 15.845 33.191 42.449 1.617  0.869  1.328  H10 MKF 21 
MKF H11 H11 H 0 1 N N N N N N 18.107 34.307 41.653 0.653  -0.619 -1.155 H11 MKF 22 
MKF H12 H12 H 0 1 N N N N N N 17.197 34.607 40.134 0.652  -1.295 0.492  H12 MKF 23 
MKF HXT H13 H 0 1 N Y N N N N 14.291 33.743 38.933 4.314  -1.456 0.931  HXT MKF 24 
# 
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 
MKF O   C   DOUB N N 1  
MKF C3  O1  DOUB N N 2  
MKF C3  CA  SING N N 3  
MKF C   N   SING N N 4  
MKF C   OG  SING N N 5  
MKF C2  N   SING N N 6  
MKF CB  CA  SING N N 7  
MKF CB  OG  SING N N 8  
MKF N1  CA  SING N N 9  
MKF N   C1  SING N N 10 
MKF C3  OXT SING N N 11 
MKF C1  H1  SING N N 12 
MKF C1  H2  SING N N 13 
MKF C1  H3  SING N N 14 
MKF C2  H4  SING N N 15 
MKF C2  H5  SING N N 16 
MKF C2  H6  SING N N 17 
MKF N1  H7  SING N N 18 
MKF N1  H8  SING N N 19 
MKF CA  H10 SING N N 20 
MKF CB  H11 SING N N 21 
MKF CB  H12 SING N N 22 
MKF OXT HXT SING N N 23 
# 
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 
MKF InChI            InChI                1.06  "InChI=1S/C6H12N2O4/c1-8(2)6(11)12-3-4(7)5(9)10/h4H,3,7H2,1-2H3,(H,9,10)/t4-/m0/s1" 
MKF InChIKey         InChI                1.06  YZZSSACJQJKEJY-BYPYZUCNSA-N                                                         
MKF SMILES_CANONICAL CACTVS               3.385 "CN(C)C(=O)OC[C@H](N)C(O)=O"                                                        
MKF SMILES           CACTVS               3.385 "CN(C)C(=O)OC[CH](N)C(O)=O"                                                         
MKF SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CN(C)C(=O)OC[C@@H](C(=O)O)N"                                                       
MKF SMILES           "OpenEye OEToolkits" 2.0.7 "CN(C)C(=O)OCC(C(=O)O)N"                                                            
# 
_pdbx_chem_comp_identifier.comp_id           MKF 
_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-azanyl-3-(dimethylcarbamoyloxy)propanoic acid" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
MKF "Create component"  2022-07-27 PDBE 
MKF "Initial release"   2023-02-01 RCSB 
MKF "Modify descriptor" 2023-09-23 RCSB 
MKF "Modify PCM"        2024-09-27 PDBE 
# 
