data_A1AI3
# 
_chem_comp.id                                    A1AI3 
_chem_comp.name                                  N-octanoyl-L-homoserine 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C12 H23 N O4" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-03-29 
_chem_comp.pdbx_modified_date                    2024-11-01 
_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                        245.315 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1AI3 
_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        9B2O 
_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 
A1AI3 CAJ C1  C 0 1 N N N N N N 14.645 -18.871 29.867 8.144  -0.331 0.222  CAJ A1AI3 1  
A1AI3 CAI C2  C 0 1 N N N N N N 13.544 -18.246 29.033 6.859  0.105  -0.485 CAI A1AI3 2  
A1AI3 CAH C3  C 0 1 N N N N N N 12.203 -18.691 29.579 5.649  -0.335 0.341  CAH A1AI3 3  
A1AI3 CAG C4  C 0 1 N N N N N N 11.233 -18.868 28.426 4.364  0.101  -0.365 CAG A1AI3 4  
A1AI3 CAF C5  C 0 1 N N N N N N 10.299 -17.688 28.339 3.153  -0.339 0.461  CAF A1AI3 5  
A1AI3 CAE C6  C 0 1 N N N N N N 8.889  -18.208 28.114 1.868  0.097  -0.245 CAE A1AI3 6  
A1AI3 CAD C7  C 0 1 N N N N N N 8.331  -18.681 29.452 0.658  -0.343 0.581  CAD A1AI3 7  
A1AI3 CAC C8  C 0 1 N N N N N N 6.866  -18.290 29.560 -0.608 0.086  -0.115 CAC A1AI3 8  
A1AI3 OAO O1  O 0 1 N N N N N N 6.412  -17.530 28.721 -0.548 0.685  -1.168 OAO A1AI3 9  
A1AI3 N   N1  N 0 1 N N N N N N 6.229  -18.819 30.618 -1.807 -0.196 0.433  N   A1AI3 10 
A1AI3 CA  C9  C 0 1 N N S N N N 4.804  -18.688 31.033 -3.038 0.222  -0.244 CA  A1AI3 11 
A1AI3 C   C10 C 0 1 N N N N N N 3.786  -18.924 29.862 -3.361 1.644  0.134  C   A1AI3 12 
A1AI3 OXT O2  O 0 1 N N N N N N 3.976  -18.240 28.860 -2.638 2.248  0.890  OXT A1AI3 13 
A1AI3 O   O3  O 0 1 N N N N N N 2.811  -19.709 30.022 -4.453 2.241  -0.371 O   A1AI3 14 
A1AI3 CB  C11 C 0 1 N N N N N N 4.542  -17.367 31.738 -4.188 -0.693 0.181  CB  A1AI3 15 
A1AI3 CAL C12 C 0 1 N N N N N N 3.130  -17.362 32.295 -3.918 -2.116 -0.312 CAL A1AI3 16 
A1AI3 OAQ O4  O 0 1 N N N N N N 2.176  -17.287 31.261 -4.992 -2.970 0.084  OAQ A1AI3 17 
A1AI3 H1  H1  H 0 1 N N N N N N 15.624 -18.554 29.479 8.151  -1.415 0.327  H1  A1AI3 18 
A1AI3 H2  H2  H 0 1 N N N N N N 14.542 -18.545 30.913 9.007  -0.017 -0.367 H2  A1AI3 19 
A1AI3 H3  H3  H 0 1 N N N N N N 14.567 -19.967 29.815 8.191  0.131  1.208  H3  A1AI3 20 
A1AI3 H4  H4  H 0 1 N N N N N N 13.643 -18.571 27.987 6.852  1.190  -0.590 H4  A1AI3 21 
A1AI3 H5  H5  H 0 1 N N N N N N 13.619 -17.150 29.085 6.813  -0.356 -1.471 H5  A1AI3 22 
A1AI3 H6  H6  H 0 1 N N N N N N 11.816 -17.930 30.272 5.656  -1.420 0.447  H6  A1AI3 23 
A1AI3 H7  H7  H 0 1 N N N N N N 12.321 -19.646 30.112 5.695  0.126  1.328  H7  A1AI3 24 
A1AI3 H8  H8  H 0 1 N N N N N N 10.645 -19.784 28.584 4.357  1.186  -0.470 H8  A1AI3 25 
A1AI3 H9  H9  H 0 1 N N N N N N 11.799 -18.953 27.486 4.317  -0.360 -1.352 H9  A1AI3 26 
A1AI3 H10 H10 H 0 1 N N N N N N 10.595 -17.041 27.500 3.160  -1.424 0.566  H10 A1AI3 27 
A1AI3 H11 H11 H 0 1 N N N N N N 10.338 -17.113 29.276 3.200  0.122  1.448  H11 A1AI3 28 
A1AI3 H12 H12 H 0 1 N N N N N N 8.256  -17.403 27.711 1.861  1.182  -0.351 H12 A1AI3 29 
A1AI3 H13 H13 H 0 1 N N N N N N 8.912  -19.047 27.403 1.821  -0.364 -1.232 H13 A1AI3 30 
A1AI3 H14 H14 H 0 1 N N N N N N 8.424  -19.775 29.521 0.664  -1.428 0.686  H14 A1AI3 31 
A1AI3 H15 H15 H 0 1 N N N N N N 8.896  -18.212 30.271 0.704  0.118  1.567  H15 A1AI3 32 
A1AI3 H16 H16 H 0 1 N N N N N N 6.796  -19.385 31.216 -1.855 -0.674 1.275  H16 A1AI3 33 
A1AI3 H17 H17 H 0 1 N N N N N N 4.610  -19.482 31.770 -2.900 0.154  -1.323 H17 A1AI3 34 
A1AI3 H18 H18 H 0 1 N N N N N N 2.255  -19.685 29.252 -4.619 3.154  -0.099 H18 A1AI3 35 
A1AI3 H19 H19 H 0 1 N N N N N N 5.261  -17.242 32.561 -4.269 -0.694 1.268  H19 A1AI3 36 
A1AI3 H20 H20 H 0 1 N N N N N N 4.657  -16.540 31.022 -5.120 -0.329 -0.252 H20 A1AI3 37 
A1AI3 H21 H21 H 0 1 N N N N N N 3.009  -16.493 32.959 -3.837 -2.114 -1.399 H21 A1AI3 38 
A1AI3 H22 H22 H 0 1 N N N N N N 2.967  -18.287 32.868 -2.986 -2.479 0.121  H22 A1AI3 39 
A1AI3 H23 H23 H 0 1 N N N N N N 1.303  -17.285 31.635 -4.888 -3.890 -0.195 H23 A1AI3 40 
# 
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 
A1AI3 CAE CAF SING N N 1  
A1AI3 CAE CAD SING N N 2  
A1AI3 CAF CAG SING N N 3  
A1AI3 CAG CAH SING N N 4  
A1AI3 OAO CAC DOUB N N 5  
A1AI3 OXT C   DOUB N N 6  
A1AI3 CAI CAH SING N N 7  
A1AI3 CAI CAJ SING N N 8  
A1AI3 CAD CAC SING N N 9  
A1AI3 CAC N   SING N N 10 
A1AI3 C   O   SING N N 11 
A1AI3 C   CA  SING N N 12 
A1AI3 N   CA  SING N N 13 
A1AI3 CA  CB  SING N N 14 
A1AI3 OAQ CAL SING N N 15 
A1AI3 CB  CAL SING N N 16 
A1AI3 CAJ H1  SING N N 17 
A1AI3 CAJ H2  SING N N 18 
A1AI3 CAJ H3  SING N N 19 
A1AI3 CAI H4  SING N N 20 
A1AI3 CAI H5  SING N N 21 
A1AI3 CAH H6  SING N N 22 
A1AI3 CAH H7  SING N N 23 
A1AI3 CAG H8  SING N N 24 
A1AI3 CAG H9  SING N N 25 
A1AI3 CAF H10 SING N N 26 
A1AI3 CAF H11 SING N N 27 
A1AI3 CAE H12 SING N N 28 
A1AI3 CAE H13 SING N N 29 
A1AI3 CAD H14 SING N N 30 
A1AI3 CAD H15 SING N N 31 
A1AI3 N   H16 SING N N 32 
A1AI3 CA  H17 SING N N 33 
A1AI3 O   H18 SING N N 34 
A1AI3 CB  H19 SING N N 35 
A1AI3 CB  H20 SING N N 36 
A1AI3 CAL H21 SING N N 37 
A1AI3 CAL H22 SING N N 38 
A1AI3 OAQ H23 SING N N 39 
# 
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 
A1AI3 SMILES           ACDLabs              12.01 "OC(=O)C(NC(=O)CCCCCCC)CCO"                                                                                     
A1AI3 InChI            InChI                1.06  "InChI=1S/C12H23NO4/c1-2-3-4-5-6-7-11(15)13-10(8-9-14)12(16)17/h10,14H,2-9H2,1H3,(H,13,15)(H,16,17)/t10-/m0/s1" 
A1AI3 InChIKey         InChI                1.06  DFDLFCATYPBJHB-JTQLQIEISA-N                                                                                     
A1AI3 SMILES_CANONICAL CACTVS               3.385 "CCCCCCCC(=O)N[C@@H](CCO)C(O)=O"                                                                                
A1AI3 SMILES           CACTVS               3.385 "CCCCCCCC(=O)N[CH](CCO)C(O)=O"                                                                                  
A1AI3 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CCCCCCCC(=O)N[C@@H](CCO)C(=O)O"                                                                                
A1AI3 SMILES           "OpenEye OEToolkits" 2.0.7 "CCCCCCCC(=O)NC(CCO)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 
A1AI3 "SYSTEMATIC NAME" ACDLabs              12.01 N-octanoyl-L-homoserine                              
A1AI3 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "(2~{S})-2-(octanoylamino)-4-oxidanyl-butanoic 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 
A1AI3 "Create component" 2024-03-29 RCSB 
A1AI3 "Initial release"  2024-11-06 RCSB 
# 
