data_A1BIE
# 
_chem_comp.id                                    A1BIE 
_chem_comp.name                                  "N~6~-(2-methylprop-2-enoyl)-L-lysine" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C10 H18 N2 O3" 
_chem_comp.mon_nstd_parent_comp_id               LYS 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-11-25 
_chem_comp.pdbx_modified_date                    2025-04-04 
_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                        214.262 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1BIE 
_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        9EHI 
_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 
A1BIE C1  C1  C 0 1 N N N N N N 15.506 0.227  -15.200 6.211  0.103  -0.036 C1  A1BIE 1  
A1BIE C2  C2  C 0 1 N N N N N N 14.468 1.022  -14.950 5.011  -0.446 0.127  C2  A1BIE 2  
A1BIE C3  C3  C 0 1 N N N N N N 14.631 2.493  -14.920 4.894  -1.880 0.576  C3  A1BIE 3  
A1BIE C4  C4  C 0 1 N N N N N N 13.120 0.409  -14.711 3.798  0.345  -0.129 C4  A1BIE 4  
A1BIE O1  O1  O 0 1 N N N N N N 12.080 1.088  -14.592 3.893  1.503  -0.491 O1  A1BIE 5  
A1BIE NZ  N1  N 0 1 N N N N N N 13.071 -0.921 -14.647 2.582  -0.212 0.037  NZ  A1BIE 6  
A1BIE CE  C5  C 0 1 N N N N N N 11.795 -1.631 -14.715 1.374  0.577  -0.219 CE  A1BIE 7  
A1BIE CD  C6  C 0 1 N N N N N N 11.861 -3.005 -14.106 0.138  -0.285 0.042  CD  A1BIE 8  
A1BIE CG  C7  C 0 1 N N N N N N 10.453 -3.562 -13.952 -1.124 0.538  -0.225 CG  A1BIE 9  
A1BIE CB  C8  C 0 1 N N N N N N 10.280 -5.000 -14.399 -2.360 -0.324 0.037  CB  A1BIE 10 
A1BIE CA  C9  C 0 1 N N S N Y N 8.948  -5.343 -15.086 -3.622 0.499  -0.230 CA  A1BIE 11 
A1BIE N   N2  N 0 1 N N N Y Y N 7.790  -4.672 -14.508 -3.703 1.599  0.740  N   A1BIE 12 
A1BIE C   C10 C 0 1 N N N N Y Y 8.793  -6.858 -15.042 -4.836 -0.383 -0.092 C   A1BIE 13 
A1BIE O   O2  O 0 1 N N N N Y Y 8.309  -7.444 -14.105 -5.488 -0.359 0.925  O   A1BIE 14 
A1BIE OXT O3  O 0 1 N Y N N Y Y 8.891  -7.433 -16.247 -5.194 -1.195 -1.100 OXT A1BIE 15 
A1BIE H1  H1  H 0 1 N N N N N N 15.371 -0.844 -15.229 6.295  1.131  -0.357 H1  A1BIE 16 
A1BIE H6  H2  H 0 1 N N N N N N 16.483 0.653  -15.374 7.102  -0.477 0.156  H6  A1BIE 17 
A1BIE H3  H3  H 0 1 N N N N N N 13.663 2.965  -14.698 5.891  -2.300 0.714  H3  A1BIE 18 
A1BIE H4  H4  H 0 1 N N N N N N 15.358 2.765  -14.141 4.348  -1.923 1.518  H4  A1BIE 19 
A1BIE H5  H5  H 0 1 N N N N N N 14.994 2.842  -15.898 4.360  -2.455 -0.181 H5  A1BIE 20 
A1BIE HZ1 H6  H 0 1 N N N N N N 13.920 -1.441 -14.551 2.507  -1.135 0.325  HZ1 A1BIE 21 
A1BIE HE2 H7  H 0 1 N N N N N N 11.037 -1.044 -14.177 1.359  1.443  0.442  HE2 A1BIE 22 
A1BIE HE3 H8  H 0 1 N N N N N N 11.502 -1.728 -15.771 1.372  0.911  -1.256 HE3 A1BIE 23 
A1BIE HD2 H9  H 0 1 N N N N N N 12.448 -3.668 -14.759 0.153  -1.152 -0.619 HD2 A1BIE 24 
A1BIE HD3 H10 H 0 1 N N N N N N 12.341 -2.945 -13.118 0.141  -0.620 1.080  HD3 A1BIE 25 
A1BIE HG2 H11 H 0 1 N N N N N N 9.771  -2.936 -14.546 -1.139 1.404  0.437  HG2 A1BIE 26 
A1BIE HG3 H12 H 0 1 N N N N N N 10.176 -3.499 -12.889 -1.127 0.873  -1.262 HG3 A1BIE 27 
A1BIE HB2 H13 H 0 1 N N N N N N 10.374 -5.641 -13.510 -2.345 -1.191 -0.624 HB2 A1BIE 28 
A1BIE HB3 H14 H 0 1 N N N N N N 11.091 -5.232 -15.105 -2.358 -0.659 1.074  HB3 A1BIE 29 
A1BIE HA  H15 H 0 1 N N N N Y N 9.033  -5.046 -16.142 -3.582 0.908  -1.240 HA  A1BIE 30 
A1BIE H   H16 H 0 1 N N N Y Y N 7.922  -3.682 -14.552 -3.741 1.246  1.685  H   A1BIE 31 
A1BIE H2  H17 H 0 1 N N N Y Y N 6.969  -4.922 -15.022 -2.933 2.241  0.625  H2  A1BIE 32 
A1BIE HXT H19 H 0 1 N N N N Y Y 8.534  -8.312 -16.209 -5.979 -1.742 -0.965 HXT A1BIE 33 
# 
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 
A1BIE C1  C2  DOUB N N 1  
A1BIE CA  C   SING N N 2  
A1BIE CA  N   SING N N 3  
A1BIE CA  CB  SING N N 4  
A1BIE C   O   DOUB N N 5  
A1BIE C2  C3  SING N N 6  
A1BIE C2  C4  SING N N 7  
A1BIE CE  NZ  SING N N 8  
A1BIE CE  CD  SING N N 9  
A1BIE C4  NZ  SING N N 10 
A1BIE C4  O1  DOUB N N 11 
A1BIE CB  CG  SING N N 12 
A1BIE CD  CG  SING N N 13 
A1BIE C   OXT SING N N 14 
A1BIE C1  H1  SING N N 15 
A1BIE C1  H6  SING N N 16 
A1BIE C3  H3  SING N N 17 
A1BIE C3  H4  SING N N 18 
A1BIE C3  H5  SING N N 19 
A1BIE NZ  HZ1 SING N N 20 
A1BIE CE  HE2 SING N N 21 
A1BIE CE  HE3 SING N N 22 
A1BIE CD  HD2 SING N N 23 
A1BIE CD  HD3 SING N N 24 
A1BIE CG  HG2 SING N N 25 
A1BIE CG  HG3 SING N N 26 
A1BIE CB  HB2 SING N N 27 
A1BIE CB  HB3 SING N N 28 
A1BIE CA  HA  SING N N 29 
A1BIE N   H   SING N N 30 
A1BIE N   H2  SING N N 31 
A1BIE OXT HXT SING N N 32 
# 
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 
A1BIE SMILES           ACDLabs              14.52   "NC(CCCCNC(=O)C(=C)C)C(=O)O"                                                                               
A1BIE InChI            InChI                1.06    "InChI=1S/C10H18N2O3/c1-7(2)9(13)12-6-4-3-5-8(11)10(14)15/h8H,1,3-6,11H2,2H3,(H,12,13)(H,14,15)/t8-/m0/s1" 
A1BIE InChIKey         InChI                1.06    SLDBQSXUDRDNOV-QMMMGPOBSA-N                                                                                
A1BIE SMILES_CANONICAL CACTVS               3.385   "CC(=C)C(=O)NCCCC[C@H](N)C(O)=O"                                                                           
A1BIE SMILES           CACTVS               3.385   "CC(=C)C(=O)NCCCC[CH](N)C(O)=O"                                                                            
A1BIE SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "CC(=C)C(=O)NCCCC[C@@H](C(=O)O)N"                                                                          
A1BIE SMILES           "OpenEye OEToolkits" 3.1.0.0 "CC(=C)C(=O)NCCCCC(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 
A1BIE "SYSTEMATIC NAME" ACDLabs              14.52   "N~6~-(2-methylprop-2-enoyl)-L-lysine"                        
A1BIE "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "(2~{S})-2-azanyl-6-(2-methylprop-2-enoylamino)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 
A1BIE "Create component" 2024-11-25 RCSB 
A1BIE "Modify PCM"       2024-12-19 RCSB 
A1BIE "Initial release"  2025-04-09 RCSB 
# 
_pdbx_chem_comp_pcm.pcm_id                             1 
_pdbx_chem_comp_pcm.comp_id                            A1BIE 
_pdbx_chem_comp_pcm.modified_residue_id                LYS 
_pdbx_chem_comp_pcm.type                               Methacrylation 
_pdbx_chem_comp_pcm.category                           "Named protein modification" 
_pdbx_chem_comp_pcm.position                           "Amino-acid side chain" 
_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      ? 
# 
