data_A1BEB
# 
_chem_comp.id                                    A1BEB 
_chem_comp.name                                  2-Methyllysine 
_chem_comp.type                                  "L-peptide linking" 
_chem_comp.pdbx_type                             ATOMP 
_chem_comp.formula                               "C7 H16 N2 O2" 
_chem_comp.mon_nstd_parent_comp_id               LYS 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-10-25 
_chem_comp.pdbx_modified_date                    2025-01-03 
_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                        160.214 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1BEB 
_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        9E3Z 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  RCSB 
_chem_comp.pdbx_pcm                              Y 
# 
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_n_terminal_atom_flag 
_chem_comp_atom.pdbx_backbone_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 
A1BEB N    N1  N 0 1 N N N Y Y N -7.728  2.020 0.296  1.224  1.416  -0.905 N    A1BEB 1  
A1BEB CA   C1  C 0 1 N N S N Y N -8.902  2.635 0.928  1.246  0.363  0.119  CA   A1BEB 2  
A1BEB C    C2  C 0 1 N N N N Y Y -9.735  3.342 -0.151 2.475  -0.491 -0.064 C    A1BEB 3  
A1BEB O    O1  O 0 1 N N N N Y Y -10.963 3.428 -0.050 2.428  -1.676 0.167  O    A1BEB 4  
A1BEB CB   C3  C 0 1 N N N N N N -8.430  3.640 1.966  -0.004 -0.508 -0.019 CB   A1BEB 5  
A1BEB CB2  C4  C 0 1 N N N N N N -9.731  1.577 1.636  1.272  1.002  1.509  CB2  A1BEB 6  
A1BEB CG   C5  C 0 1 N N N N N N -9.580  4.199 2.786  -1.251 0.376  0.043  CG   A1BEB 7  
A1BEB CD   C6  C 0 1 N N N N N N -9.101  5.294 3.720  -2.501 -0.495 -0.095 CD   A1BEB 8  
A1BEB CE   C7  C 0 1 N N N N N N -10.239 5.862 4.554  -3.748 0.390  -0.034 CE   A1BEB 9  
A1BEB NZ   N2  N 0 1 N N N N N N -11.319 6.436 3.706  -4.949 -0.446 -0.166 NZ   A1BEB 10 
A1BEB OXT  O2  O 0 1 N Y N N Y Y -9.059  3.834 -1.186 3.622  0.066  -0.482 OXT  A1BEB 11 
A1BEB H    H1  H 0 1 N N N Y Y N -7.179  1.557 0.992  2.007  2.043  -0.795 H    A1BEB 12 
A1BEB H2   H2  H 0 1 N N N Y Y N -8.028  1.356 -0.389 1.207  1.018  -1.832 H2   A1BEB 13 
A1BEB HB2  H4  H 0 1 N N N N N N -7.720  3.143 2.644  0.022  -1.034 -0.973 HB2  A1BEB 14 
A1BEB HB3  H5  H 0 1 N N N N N N -7.925  4.471 1.451  -0.033 -1.234 0.795  HB3  A1BEB 15 
A1BEB HB23 H6  H 0 0 N N N N N N -9.118  1.083 2.404  0.383  1.619  1.641  HB23 A1BEB 16 
A1BEB HB21 H7  H 0 0 N N N N N N -10.602 2.052 2.112  1.288  0.221  2.268  HB21 A1BEB 17 
A1BEB HB22 H8  H 0 0 N N N N N N -10.074 0.830 0.905  2.162  1.623  1.607  HB22 A1BEB 18 
A1BEB HG3  H9  H 0 1 N N N N N N -10.339 4.613 2.106  -1.278 0.901  0.997  HG3  A1BEB 19 
A1BEB HG2  H10 H 0 1 N N N N N N -10.025 3.388 3.381  -1.222 1.102  -0.771 HG2  A1BEB 20 
A1BEB HD3  H11 H 0 1 N N N N N N -8.338  4.878 4.395  -2.475 -1.020 -1.050 HD3  A1BEB 21 
A1BEB HD2  H12 H 0 1 N N N N N N -8.659  6.104 3.122  -2.530 -1.220 0.718  HD2  A1BEB 22 
A1BEB HE3  H13 H 0 1 N N N N N N -9.841  6.653 5.206  -3.775 0.915  0.921  HE3  A1BEB 23 
A1BEB HE2  H14 H 0 1 N N N N N N -10.663 5.057 5.172  -3.719 1.115  -0.847 HE2  A1BEB 24 
A1BEB HZ1  H15 H 0 1 N N N N N N -12.046 6.798 4.290  -4.966 -1.168 0.538  HZ1  A1BEB 25 
A1BEB HZ2  H16 H 0 1 N N N N N N -10.945 7.174 3.144  -5.786 0.115  -0.129 HZ2  A1BEB 26 
A1BEB HXT  H18 H 0 1 N N N N Y Y -9.664  4.240 -1.796 4.384  -0.521 -0.585 HXT  A1BEB 27 
# 
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 
A1BEB C   O    DOUB N N 1  
A1BEB C   CA   SING N N 2  
A1BEB N   CA   SING N N 3  
A1BEB CA  CB2  SING N N 4  
A1BEB CA  CB   SING N N 5  
A1BEB CB  CG   SING N N 6  
A1BEB CG  CD   SING N N 7  
A1BEB NZ  CE   SING N N 8  
A1BEB CD  CE   SING N N 9  
A1BEB C   OXT  SING N N 10 
A1BEB N   H    SING N N 11 
A1BEB N   H2   SING N N 12 
A1BEB CB  HB2  SING N N 13 
A1BEB CB  HB3  SING N N 14 
A1BEB CB2 HB23 SING N N 15 
A1BEB CB2 HB21 SING N N 16 
A1BEB CB2 HB22 SING N N 17 
A1BEB CG  HG3  SING N N 18 
A1BEB CG  HG2  SING N N 19 
A1BEB CD  HD3  SING N N 20 
A1BEB CD  HD2  SING N N 21 
A1BEB CE  HE3  SING N N 22 
A1BEB CE  HE2  SING N N 23 
A1BEB NZ  HZ1  SING N N 24 
A1BEB NZ  HZ2  SING N N 25 
A1BEB OXT HXT  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 
A1BEB SMILES           ACDLabs              14.52   "NC(C)(CCCCN)C(=O)O"                                                             
A1BEB InChI            InChI                1.06    "InChI=1S/C7H16N2O2/c1-7(9,6(10)11)4-2-3-5-8/h2-5,8-9H2,1H3,(H,10,11)/t7-/m0/s1" 
A1BEB InChIKey         InChI                1.06    CPUSCHYXEUZMSV-ZETCQYMHSA-N                                                      
A1BEB SMILES_CANONICAL CACTVS               3.385   "C[C@](N)(CCCCN)C(O)=O"                                                          
A1BEB SMILES           CACTVS               3.385   "C[C](N)(CCCCN)C(O)=O"                                                           
A1BEB SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "C[C@](CCCCN)(C(=O)O)N"                                                          
A1BEB SMILES           "OpenEye OEToolkits" 3.1.0.0 "CC(CCCCN)(C(=O)O)N"                                                             
# 
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 
A1BEB "SYSTEMATIC NAME" ACDLabs              14.52   2-methyl-L-lysine                                
A1BEB "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "(2~{S})-2,6-bis(azanyl)-2-methyl-hexanoic 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 
A1BEB "Create component" 2024-10-25 RCSB 
A1BEB "Modify atom id"   2025-01-02 RCSB 
A1BEB "Initial release"  2025-01-08 RCSB 
# 
_pdbx_chem_comp_pcm.pcm_id                             1 
_pdbx_chem_comp_pcm.comp_id                            A1BEB 
_pdbx_chem_comp_pcm.modified_residue_id                LYS 
_pdbx_chem_comp_pcm.type                               Methylation 
_pdbx_chem_comp_pcm.category                           "Named protein modification" 
_pdbx_chem_comp_pcm.position                           "Amino-acid backbone" 
_pdbx_chem_comp_pcm.polypeptide_position               "Any position" 
_pdbx_chem_comp_pcm.comp_id_linking_atom               ? 
_pdbx_chem_comp_pcm.modified_residue_id_linking_atom   ? 
_pdbx_chem_comp_pcm.uniprot_specific_ptm_accession     ? 
_pdbx_chem_comp_pcm.uniprot_generic_ptm_accession      ? 
# 
