data_OYA
# 
_chem_comp.id                                    OYA 
_chem_comp.name                                  OCTANAL 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C8 H16 O" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         "OCTYL ALDEHYDE" 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2007-07-09 
_chem_comp.pdbx_modified_date                    2025-12-28 
_chem_comp.pdbx_ambiguous_flag                   ? 
_chem_comp.pdbx_release_status                   REL 
_chem_comp.pdbx_replaced_by                      ? 
_chem_comp.pdbx_replaces                         ? 
_chem_comp.formula_weight                        128.212 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     OYA 
_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        ? 
_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_backbone_atom_flag 
_chem_comp_atom.pdbx_n_terminal_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 
OYA C14  C14  C 0 1 N N N N N N 3.004  5.237 -3.353 4.958  -0.263 -0.132 C14  OYA 1  
OYA C5   C5   C 0 1 N N N N N N 4.467  4.983 -2.987 3.675  0.567  -0.064 C5   OYA 2  
OYA C6   C6   C 0 1 N N N N N N 5.406  5.667 -3.984 2.465  -0.368 -0.018 C6   OYA 3  
OYA C11  C11  C 0 1 N N N N N N 6.730  4.908 -4.106 1.181  0.462  0.051  C11  OYA 4  
OYA C7   C7   C 0 1 N N N N N N 7.426  5.226 -5.433 -0.029 -0.473 0.097  C7   OYA 5  
OYA C8   C8   C 0 1 N N N N N N 8.623  6.157 -5.221 -1.312 0.357  0.166  C8   OYA 6  
OYA C9   C9   C 0 1 N N N N N N 9.803  5.743 -6.106 -2.523 -0.578 0.212  C9   OYA 7  
OYA C10  C10  C 0 1 N N N N N N 10.854 4.970 -5.303 -3.787 0.240  0.280  C10  OYA 8  
OYA OAB  OAB  O 0 1 N Y N N N N 10.673 3.797 -4.976 -4.658 0.073  -0.539 OAB  OYA 9  
OYA H141 1H14 H 0 0 N N N N N N 2.401  5.298 -2.435 5.820  0.403  -0.165 H141 OYA 10 
OYA H142 2H14 H 0 0 N N N N N N 2.924  6.184 -3.908 5.026  -0.902 0.749  H142 OYA 11 
OYA H143 3H14 H 0 0 N N N N N N 2.635  4.412 -3.980 4.943  -0.882 -1.029 H143 OYA 12 
OYA H51  1H5  H 0 1 N N N N N N 4.659  5.384 -1.981 3.690  1.186  0.834  H51  OYA 13 
OYA H52  2H5  H 0 1 N N N N N N 4.654  3.899 -3.014 3.608  1.205  -0.945 H52  OYA 14 
OYA H61  1H6  H 0 1 N N N N N N 4.919  5.696 -4.970 2.450  -0.987 -0.915 H61  OYA 15 
OYA H62  2H6  H 0 1 N N N N N N 5.618  6.684 -3.623 2.532  -1.007 0.863  H62  OYA 16 
OYA H111 1H11 H 0 0 N N N N N N 7.389  5.204 -3.277 1.197  1.081  0.948  H111 OYA 17 
OYA H112 2H11 H 0 0 N N N N N N 6.520  3.829 -4.070 1.114  1.100  -0.830 H112 OYA 18 
OYA H71  1H7  H 0 1 N N N N N N 7.780  4.287 -5.884 -0.044 -1.092 -0.800 H71  OYA 19 
OYA H72  2H7  H 0 1 N N N N N N 6.705  5.729 -6.094 0.038  -1.112 0.978  H72  OYA 20 
OYA H81  1H8  H 0 1 N N N N N N 8.327  7.185 -5.478 -1.297 0.976  1.063  H81  OYA 21 
OYA H82  2H8  H 0 1 N N N N N N 8.935  6.095 -4.168 -1.380 0.996  -0.715 H82  OYA 22 
OYA H91  1H9  H 0 1 N N N N N N 9.431  5.100 -6.918 -2.538 -1.197 -0.685 H91  OYA 23 
OYA H92  2H9  H 0 1 N N N N N N 10.272 6.652 -6.510 -2.455 -1.216 1.093  H92  OYA 24 
OYA H10  H10  H 0 1 N N N N N N 11.771 5.464 -5.018 -3.913 0.975  1.061  H10  OYA 25 
# 
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 
OYA C14 C5   SING N N 1  
OYA C14 H141 SING N N 2  
OYA C14 H142 SING N N 3  
OYA C14 H143 SING N N 4  
OYA C5  C6   SING N N 5  
OYA C5  H51  SING N N 6  
OYA C5  H52  SING N N 7  
OYA C6  C11  SING N N 8  
OYA C6  H61  SING N N 9  
OYA C6  H62  SING N N 10 
OYA C11 C7   SING N N 11 
OYA C11 H111 SING N N 12 
OYA C11 H112 SING N N 13 
OYA C7  C8   SING N N 14 
OYA C7  H71  SING N N 15 
OYA C7  H72  SING N N 16 
OYA C8  C9   SING N N 17 
OYA C8  H81  SING N N 18 
OYA C8  H82  SING N N 19 
OYA C9  C10  SING N N 20 
OYA C9  H91  SING N N 21 
OYA C9  H92  SING N N 22 
OYA C10 OAB  DOUB N N 23 
OYA C10 H10  SING N N 24 
# 
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 
OYA SMILES           ACDLabs              10.04 O=CCCCCCCC                                       
OYA SMILES_CANONICAL CACTVS               3.341 CCCCCCCC=O                                       
OYA SMILES           CACTVS               3.341 CCCCCCCC=O                                       
OYA SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 CCCCCCCC=O                                       
OYA SMILES           "OpenEye OEToolkits" 1.5.0 CCCCCCCC=O                                       
OYA InChI            InChI                1.03  InChI=1S/C8H16O/c1-2-3-4-5-6-7-8-9/h8H,2-7H2,1H3 
OYA InChIKey         InChI                1.03  NUJGJRNETVAIRJ-UHFFFAOYSA-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 
OYA "SYSTEMATIC NAME" ACDLabs              10.04 octanal 
OYA "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 octanal 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
OYA "Create component"  2007-07-09 RCSB 
OYA "Modify descriptor" 2011-06-04 RCSB 
OYA "Modify synonyms"   2021-03-01 PDBE 
OYA "Modify PCM"        2024-09-27 PDBE 
OYA "Modify PCM"        2025-12-28 PDBC 
# 
_pdbx_chem_comp_synonyms.ordinal      1 
_pdbx_chem_comp_synonyms.comp_id      OYA 
_pdbx_chem_comp_synonyms.name         "OCTYL ALDEHYDE" 
_pdbx_chem_comp_synonyms.provenance   ? 
_pdbx_chem_comp_synonyms.type         ? 
# 
loop_
_pdbx_chem_comp_pcm.pcm_id 
_pdbx_chem_comp_pcm.comp_id 
_pdbx_chem_comp_pcm.modified_residue_id 
_pdbx_chem_comp_pcm.type 
_pdbx_chem_comp_pcm.category 
_pdbx_chem_comp_pcm.position 
_pdbx_chem_comp_pcm.polypeptide_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 
1 OYA CYS None Lipid/lipid-like "Amino-acid backbone"   N-terminal     C10 N  ? ? 
2 OYA LYS None Lipid/lipid-like "Amino-acid side chain" "Any position" C10 NZ ? ? 
# 
