data_A1BZO
# 
_chem_comp.id                                    A1BZO 
_chem_comp.name                                  O-octanoyl-L-serine 
_chem_comp.type                                  "L-peptide linking" 
_chem_comp.pdbx_type                             ATOMP 
_chem_comp.formula                               "C11 H21 N O4" 
_chem_comp.mon_nstd_parent_comp_id               SER 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2025-03-11 
_chem_comp.pdbx_modified_date                    2025-03-17 
_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                        231.289 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     ? 
_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        8ZZO 
_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 
A1BZO N    N1  N 0 1 N N N Y Y N 42.851 10.619 22.517 4.130  1.815  -0.286 N    A1BZO 1  
A1BZO CA   C1  C 0 1 N N S N Y N 44.281 10.391 22.630 4.072  0.512  0.390  CA   A1BZO 2  
A1BZO CB   C2  C 0 1 N N N N N N 45.011 10.403 21.287 2.836  -0.254 -0.086 CB   A1BZO 3  
A1BZO C    C3  C 0 1 N N N N Y Y 44.983 11.393 23.540 5.311  -0.280 0.061  C    A1BZO 4  
A1BZO O    O1  O 0 1 N N N N Y Y 45.693 12.369 23.785 5.970  0.005  -0.911 O    A1BZO 5  
A1BZO OG   O2  O 0 1 N N N N N N 46.256 11.104 21.452 1.638  0.451  0.335  OG   A1BZO 6  
A1BZO CD   C4  C 0 1 N N N N N N 46.217 12.461 21.341 0.459  -0.094 -0.005 CD   A1BZO 7  
A1BZO OE1  O3  O 0 1 N N N N N N 45.326 13.104 20.806 0.429  -1.125 -0.633 OE1  A1BZO 8  
A1BZO CE2  C5  C 0 1 N N N N N N 47.442 13.063 21.985 -0.827 0.581  0.398  CE2  A1BZO 9  
A1BZO CZ   C6  C 0 1 N N N N N N 47.601 14.558 21.709 -2.014 -0.240 -0.111 CZ   A1BZO 10 
A1BZO CT   C7  C 0 1 N N N N N N 48.715 15.249 22.507 -3.319 0.446  0.298  CT   A1BZO 11 
A1BZO CI   C8  C 0 1 N N N N N N 48.571 16.771 22.547 -4.507 -0.375 -0.210 CI   A1BZO 12 
A1BZO CK   C9  C 0 1 N N N N N N 49.872 17.492 22.918 -5.812 0.311  0.198  CK   A1BZO 13 
A1BZO CL   C10 C 0 1 N N N N N N 51.056 17.277 21.972 -7.000 -0.510 -0.310 CL   A1BZO 14 
A1BZO CM   C11 C 0 1 N N N N N N 52.408 17.288 22.666 -8.305 0.175  0.098  CM   A1BZO 15 
A1BZO OXT  O4  O 0 1 N Y N N Y Y 44.324 10.617 24.399 5.683  -1.302 0.848  OXT  A1BZO 16 
A1BZO H2   H1  H 0 1 N N N Y Y N 42.437 10.599 23.427 4.902  2.367  0.058  H2   A1BZO 17 
A1BZO H    H2  H 0 1 N N N Y Y N 42.688 11.512 22.097 4.185  1.701  -1.287 H    A1BZO 18 
A1BZO HA   H4  H 0 1 N N N N Y N 44.432 9.394  23.070 4.013  0.664  1.467  HA   A1BZO 19 
A1BZO HB2  H5  H 0 1 N N N N N N 44.394 10.914 20.534 2.850  -0.329 -1.173 HB2  A1BZO 20 
A1BZO HB3  H6  H 0 1 N N N N N N 45.206 9.371  20.961 2.840  -1.254 0.347  HB3  A1BZO 21 
A1BZO 2HE2 H7  H 0 0 N N N N N N 47.372 12.915 23.073 -0.874 0.655  1.484  2HE2 A1BZO 22 
A1BZO 1HE2 H8  H 0 0 N N N N N N 48.330 12.541 21.600 -0.864 1.580  -0.036 1HE2 A1BZO 23 
A1BZO 1HZ  H9  H 0 0 N N N N N N 47.818 14.686 20.638 -1.967 -0.313 -1.197 1HZ  A1BZO 24 
A1BZO 2HZ  H10 H 0 0 N N N N N N 46.649 15.053 21.952 -1.977 -1.239 0.323  2HZ  A1BZO 25 
A1BZO 2HT  H11 H 0 0 N N N N N N 48.694 14.868 23.539 -3.367 0.519  1.384  2HT  A1BZO 26 
A1BZO 1HT  H12 H 0 0 N N N N N N 49.682 15.001 22.045 -3.356 1.445  -0.136 1HT  A1BZO 27 
A1BZO 2HI  H13 H 0 0 N N N N N N 48.250 17.118 21.554 -4.459 -0.448 -1.297 2HI  A1BZO 28 
A1BZO 1HI  H14 H 0 0 N N N N N N 47.804 17.030 23.291 -4.470 -1.374 0.223  1HI  A1BZO 29 
A1BZO 2HK  H15 H 0 0 N N N N N N 50.174 17.147 23.918 -5.860 0.384  1.285  2HK  A1BZO 30 
A1BZO 1HK  H16 H 0 0 N N N N N N 49.660 18.571 22.951 -5.849 1.310  -0.236 1HK  A1BZO 31 
A1BZO 1HL  H17 H 0 0 N N N N N N 51.047 18.078 21.218 -6.952 -0.583 -1.396 1HL  A1BZO 32 
A1BZO 2HL  H18 H 0 0 N N N N N N 50.930 16.304 21.475 -6.963 -1.509 0.124  2HL  A1BZO 33 
A1BZO 3HM  H19 H 0 0 N N N N N N 53.203 17.128 21.923 -8.353 0.249  1.185  3HM  A1BZO 34 
A1BZO 1HM  H20 H 0 0 N N N N N N 52.558 18.259 23.161 -8.342 1.175  -0.335 1HM  A1BZO 35 
A1BZO 2HM  H21 H 0 0 N N N N N N 52.441 16.485 23.417 -9.151 -0.409 -0.264 2HM  A1BZO 36 
A1BZO HXT  H22 H 0 1 N N N N Y Y 44.475 10.925 25.285 6.485  -1.780 0.597  HXT  A1BZO 37 
# 
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 
A1BZO OE1 CD   DOUB N N 1  
A1BZO CB  OG   SING N N 2  
A1BZO CB  CA   SING N N 3  
A1BZO CD  OG   SING N N 4  
A1BZO CD  CE2  SING N N 5  
A1BZO CZ  CE2  SING N N 6  
A1BZO CZ  CT   SING N N 7  
A1BZO CL  CM   SING N N 8  
A1BZO CL  CK   SING N N 9  
A1BZO CT  CI   SING N N 10 
A1BZO N   CA   SING N N 11 
A1BZO CI  CK   SING N N 12 
A1BZO CA  C    SING N N 13 
A1BZO C   O    DOUB N N 14 
A1BZO C   OXT  SING N N 15 
A1BZO N   H2   SING N N 16 
A1BZO N   H    SING N N 17 
A1BZO CA  HA   SING N N 18 
A1BZO CB  HB2  SING N N 19 
A1BZO CB  HB3  SING N N 20 
A1BZO CE2 2HE2 SING N N 21 
A1BZO CE2 1HE2 SING N N 22 
A1BZO CZ  1HZ  SING N N 23 
A1BZO CZ  2HZ  SING N N 24 
A1BZO CT  2HT  SING N N 25 
A1BZO CT  1HT  SING N N 26 
A1BZO CI  2HI  SING N N 27 
A1BZO CI  1HI  SING N N 28 
A1BZO CK  2HK  SING N N 29 
A1BZO CK  1HK  SING N N 30 
A1BZO CL  1HL  SING N N 31 
A1BZO CL  2HL  SING N N 32 
A1BZO CM  3HM  SING N N 33 
A1BZO CM  1HM  SING N N 34 
A1BZO CM  2HM  SING N N 35 
A1BZO OXT HXT  SING N N 36 
# 
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 
A1BZO SMILES           ACDLabs              14.52   "OC(=O)C(N)COC(=O)CCCCCCC"                                                                        
A1BZO InChI            InChI                1.06    "InChI=1S/C11H21NO4/c1-2-3-4-5-6-7-10(13)16-8-9(12)11(14)15/h9H,2-8,12H2,1H3,(H,14,15)/t9-/m0/s1" 
A1BZO InChIKey         InChI                1.06    QQWGFKGHHSBYPK-VIFPVBQESA-N                                                                       
A1BZO SMILES_CANONICAL CACTVS               3.385   "CCCCCCCC(=O)OC[C@H](N)C(O)=O"                                                                    
A1BZO SMILES           CACTVS               3.385   "CCCCCCCC(=O)OC[CH](N)C(O)=O"                                                                     
A1BZO SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "CCCCCCCC(=O)OC[C@@H](C(=O)O)N"                                                                   
A1BZO SMILES           "OpenEye OEToolkits" 3.1.0.0 "CCCCCCCC(=O)OCC(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 
A1BZO "SYSTEMATIC NAME" ACDLabs              14.52   O-octanoyl-L-serine                             
A1BZO "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "(2~{S})-2-azanyl-3-octanoyloxy-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 
A1BZO "Create component" 2025-03-11 RCSB 
A1BZO "Initial release"  2025-03-11 RCSB 
# 
