data_A1BIH
# 
_chem_comp.id                                    A1BIH 
_chem_comp.name                                  N~2~-octanoyl-L-lysine 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C14 H28 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                    2025-10-16 
_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                        272.384 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1BIH 
_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        9EGB 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  RCSB 
_chem_comp.pdbx_pcm                              ? 
# 
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 
A1BIH CB  C1  C 0 1 N N N N N N -29.121 17.262 56.985 3.621  0.448  -0.201 CB  A1BIH 1  
A1BIH CD  C2  C 0 1 N N N N N N -29.010 15.341 58.679 4.887  -1.706 -0.167 CD  A1BIH 2  
A1BIH C01 C3  C 0 1 N N N N N N -25.751 10.313 48.134 -8.593 -1.298 -0.225 C01 A1BIH 3  
A1BIH C02 C4  C 0 1 N N N N N N -27.205 10.321 48.569 -7.398 -0.660 0.486  C02 A1BIH 4  
A1BIH C03 C5  C 0 1 N N N N N N -27.382 10.495 50.090 -6.134 -0.875 -0.347 C03 A1BIH 5  
A1BIH C04 C6  C 0 1 N N N N N N -27.731 11.925 50.480 -4.939 -0.237 0.364  C04 A1BIH 6  
A1BIH C05 C7  C 0 1 N N N N N N -27.402 12.234 51.923 -3.674 -0.452 -0.469 C05 A1BIH 7  
A1BIH C06 C8  C 0 1 N N N N N N -28.515 12.915 52.758 -2.480 0.187  0.243  C06 A1BIH 8  
A1BIH C07 C9  C 0 1 N N N N N N -28.314 14.417 53.016 -1.215 -0.029 -0.591 C07 A1BIH 9  
A1BIH C08 C10 C 0 1 N N N N N N -29.378 15.125 53.937 -0.038 0.600  0.110  C08 A1BIH 10 
A1BIH CA  C11 C 0 1 N N S N Y N -29.868 17.030 55.661 2.333  1.146  0.239  CA  A1BIH 11 
A1BIH C   C12 C 0 1 N N N N Y Y -30.304 18.472 55.064 2.408  2.609  -0.119 C   A1BIH 12 
A1BIH CG  C13 C 0 1 N N N N N N -29.813 16.561 58.160 3.599  -1.007 0.272  CG  A1BIH 13 
A1BIH CE  C14 C 0 1 N N N N N N -29.532 14.821 60.069 4.865  -3.161 0.306  CE  A1BIH 14 
A1BIH N   N1  N 0 1 N N N Y Y N -28.961 16.253 54.705 1.189  0.535  -0.443 N   A1BIH 15 
A1BIH NZ  N2  N 0 1 N N N N N N -28.379 14.707 61.034 6.102  -3.832 -0.116 NZ  A1BIH 16 
A1BIH O09 O1  O 0 1 N N N N N N -30.507 14.638 54.017 -0.196 1.165  1.172  O09 A1BIH 17 
A1BIH OXT O2  O 0 1 N N N N Y Y -31.496 18.783 55.087 3.383  3.375  0.393  OXT A1BIH 18 
A1BIH O   O3  O 0 1 N N N N Y Y -29.388 19.211 54.626 1.589  3.091  -0.866 O   A1BIH 19 
A1BIH HB2 H1  H 0 1 N N N N N N -28.097 16.870 56.890 3.697  0.475  -1.288 HB2 A1BIH 20 
A1BIH HB3 H2  H 0 1 N N N N N N -29.083 18.343 57.188 4.479  0.959  0.237  HB3 A1BIH 21 
A1BIH HD2 H3  H 0 1 N N N N N N -29.093 14.526 57.944 4.963  -1.678 -1.254 HD2 A1BIH 22 
A1BIH HD3 H4  H 0 1 N N N N N N -27.955 15.633 58.786 5.745  -1.195 0.270  HD3 A1BIH 23 
A1BIH H5  H5  H 0 1 N N N N N N -25.695 10.186 47.043 -8.721 -0.838 -1.205 H5  A1BIH 24 
A1BIH H6  H6  H 0 1 N N N N N N -25.278 11.265 48.417 -8.415 -2.367 -0.346 H6  A1BIH 25 
A1BIH H7  H7  H 0 1 N N N N N N -25.225 9.482  48.627 -9.494 -1.145 0.369  H7  A1BIH 26 
A1BIH H8  H8  H 0 1 N N N N N N -27.718 11.151 48.060 -7.576 0.409  0.608  H8  A1BIH 27 
A1BIH H9  H9  H 0 1 N N N N N N -27.665 9.367  48.270 -7.271 -1.120 1.466  H9  A1BIH 28 
A1BIH H10 H10 H 0 1 N N N N N N -28.190 9.830  50.429 -5.956 -1.944 -0.468 H10 A1BIH 29 
A1BIH H11 H11 H 0 1 N N N N N N -26.443 10.213 50.588 -6.261 -0.415 -1.327 H11 A1BIH 30 
A1BIH H12 H12 H 0 1 N N N N N N -27.165 12.614 49.835 -5.117 0.832  0.486  H12 A1BIH 31 
A1BIH H13 H13 H 0 1 N N N N N N -28.809 12.079 50.324 -4.811 -0.697 1.344  H13 A1BIH 32 
A1BIH H14 H14 H 0 1 N N N N N N -27.147 11.285 52.418 -3.496 -1.520 -0.590 H14 A1BIH 33 
A1BIH H15 H15 H 0 1 N N N N N N -26.525 12.898 51.930 -3.802 0.009  -1.449 H15 A1BIH 34 
A1BIH H16 H16 H 0 1 N N N N N N -29.468 12.786 52.224 -2.658 1.255  0.364  H16 A1BIH 35 
A1BIH H17 H17 H 0 1 N N N N N N -27.328 14.545 53.486 -1.037 -1.097 -0.712 H17 A1BIH 36 
A1BIH HA  H18 H 0 1 N N N N Y N -30.780 16.447 55.855 2.212  1.041  1.317  HA  A1BIH 37 
A1BIH HG2 H19 H 0 1 N N N N N N -29.929 17.282 58.982 3.523  -1.035 1.359  HG2 A1BIH 38 
A1BIH HG3 H20 H 0 1 N N N N N N -30.805 16.217 57.831 2.741  -1.518 -0.165 HG3 A1BIH 39 
A1BIH HE2 H21 H 0 1 N N N N N N -30.275 15.527 60.468 4.789  -3.189 1.393  HE2 A1BIH 40 
A1BIH HE3 H22 H 0 1 N N N N N N -29.999 13.833 59.938 4.007  -3.672 -0.132 HE3 A1BIH 41 
A1BIH H   H23 H 0 1 N N N Y Y N -28.012 16.556 54.612 1.315  0.083  -1.292 H   A1BIH 42 
A1BIH HZ1 H24 H 0 1 N N N N N N -28.714 14.376 61.916 6.111  -4.795 0.184  HZ1 A1BIH 43 
A1BIH HZ2 H25 H 0 1 N N N N N N -27.704 14.065 60.672 6.228  -3.763 -1.115 HZ2 A1BIH 44 
A1BIH HXT HXT H 0 1 N N N N Y Y -31.603 19.655 54.726 3.390  4.307  0.135  HXT A1BIH 45 
A1BIH H1  H27 H 0 1 N N N N N N -28.569 12.407 53.732 -2.352 -0.274 1.222  H1  A1BIH 46 
A1BIH H2  H28 H 0 1 N N N N N N -28.325 14.927 52.041 -1.343 0.432  -1.571 H2  A1BIH 47 
# 
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 
A1BIH C01 C02 SING N N 1  
A1BIH C02 C03 SING N N 2  
A1BIH C03 C04 SING N N 3  
A1BIH C04 C05 SING N N 4  
A1BIH C05 C06 SING N N 5  
A1BIH C06 C07 SING N N 6  
A1BIH C07 C08 SING N N 7  
A1BIH C08 O09 DOUB N N 8  
A1BIH C08 N   SING N N 9  
A1BIH O   C   DOUB N N 10 
A1BIH N   CA  SING N N 11 
A1BIH C   OXT SING N N 12 
A1BIH C   CA  SING N N 13 
A1BIH CA  CB  SING N N 14 
A1BIH CB  CG  SING N N 15 
A1BIH CG  CD  SING N N 16 
A1BIH CD  CE  SING N N 17 
A1BIH CE  NZ  SING N N 18 
A1BIH CB  HB2 SING N N 19 
A1BIH CB  HB3 SING N N 20 
A1BIH CD  HD2 SING N N 21 
A1BIH CD  HD3 SING N N 22 
A1BIH C01 H5  SING N N 23 
A1BIH C01 H6  SING N N 24 
A1BIH C01 H7  SING N N 25 
A1BIH C02 H8  SING N N 26 
A1BIH C02 H9  SING N N 27 
A1BIH C03 H10 SING N N 28 
A1BIH C03 H11 SING N N 29 
A1BIH C04 H12 SING N N 30 
A1BIH C04 H13 SING N N 31 
A1BIH C05 H14 SING N N 32 
A1BIH C05 H15 SING N N 33 
A1BIH C06 H16 SING N N 34 
A1BIH C07 H17 SING N N 35 
A1BIH CA  HA  SING N N 36 
A1BIH CG  HG2 SING N N 37 
A1BIH CG  HG3 SING N N 38 
A1BIH CE  HE2 SING N N 39 
A1BIH CE  HE3 SING N N 40 
A1BIH N   H   SING N N 41 
A1BIH NZ  HZ1 SING N N 42 
A1BIH NZ  HZ2 SING N N 43 
A1BIH OXT HXT SING N N 44 
A1BIH C06 H1  SING N N 45 
A1BIH C07 H2  SING N N 46 
# 
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 
A1BIH SMILES           ACDLabs              14.52   "O=C(NC(CCCCN)C(=O)O)CCCCCCC"                                                                                           
A1BIH InChI            InChI                1.06    "InChI=1S/C14H28N2O3/c1-2-3-4-5-6-10-13(17)16-12(14(18)19)9-7-8-11-15/h12H,2-11,15H2,1H3,(H,16,17)(H,18,19)/t12-/m0/s1" 
A1BIH InChIKey         InChI                1.06    GGCVGFFRMZLQBP-LBPRGKRZSA-N                                                                                             
A1BIH SMILES_CANONICAL CACTVS               3.385   "CCCCCCCC(=O)N[C@@H](CCCCN)C(O)=O"                                                                                      
A1BIH SMILES           CACTVS               3.385   "CCCCCCCC(=O)N[CH](CCCCN)C(O)=O"                                                                                        
A1BIH SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "CCCCCCCC(=O)N[C@@H](CCCCN)C(=O)O"                                                                                      
A1BIH SMILES           "OpenEye OEToolkits" 3.1.0.0 "CCCCCCCC(=O)NC(CCCCN)C(=O)O"                                                                                           
# 
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 
A1BIH "SYSTEMATIC NAME" ACDLabs              14.52   N~2~-octanoyl-L-lysine                            
A1BIH "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "(2~{S})-6-azanyl-2-(octanoylamino)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 
A1BIH "Create component" 2024-11-25 RCSB 
A1BIH "Initial release"  2025-08-13 RCSB 
A1BIH "Modify atom id"   2025-10-16 RCSB 
# 
