data_A1D7D
# 
_chem_comp.id                                    A1D7D 
_chem_comp.name                                  3-oxidanylidenetetradecanal 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C14 H26 O2" 
_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                    2025-02-21 
_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                        226.355 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1D7D 
_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        8YST 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBC 
_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 
A1D7D C10 C1  C 0 1 N N N N N N -1.620 -3.416 29.178 -4.042 0.433  -0.027 C10 A1D7D 1  
A1D7D C15 C2  C 0 1 N N N N N N -4.511 -4.328 28.979 -7.737 -0.650 -0.039 C15 A1D7D 2  
A1D7D C01 C3  C 0 1 N N N N N N 4.196  0.239  26.316 7.156  -0.287 0.185  C01 A1D7D 3  
A1D7D C02 C4  C 0 1 N N N N N N 3.855  -1.179 25.868 6.050  0.734  0.123  C02 A1D7D 4  
A1D7D C03 C5  C 0 1 N N N N N N 4.030  -2.124 27.051 4.717  0.032  0.132  C03 A1D7D 5  
A1D7D C04 C6  C 0 1 N N N N N N 2.956  -2.230 28.138 3.442  0.834  0.076  C04 A1D7D 6  
A1D7D C05 C7  C 0 1 N N N N N N 3.244  -1.241 29.270 2.242  -0.114 0.098  C05 A1D7D 7  
A1D7D C06 C8  C 0 1 N N N N N N 1.964  -0.544 29.734 0.947  0.700  0.042  C06 A1D7D 8  
A1D7D C07 C9  C 0 1 N N N N N N 1.233  -1.387 30.779 -0.253 -0.248 0.064  C07 A1D7D 9  
A1D7D C08 C10 C 0 1 N N N N N N -0.179 -1.707 30.287 -1.547 0.566  0.008  C08 A1D7D 10 
A1D7D C09 C11 C 0 1 N N N N N N -0.238 -3.142 29.766 -2.748 -0.382 0.030  C09 A1D7D 11 
A1D7D C11 C12 C 0 1 N N N N N N -2.174 -4.711 29.770 -5.242 -0.516 -0.005 C11 A1D7D 12 
A1D7D C12 C13 C 0 1 N N N N N N -3.298 -5.251 28.888 -6.536 0.299  -0.061 C12 A1D7D 13 
A1D7D C16 C14 C 0 1 N N N N N N -5.782 -5.129 28.711 -9.031 0.165  -0.095 C16 A1D7D 14 
A1D7D O13 O1  O 0 1 N N N N N N 5.268  0.693  26.106 8.021  -0.293 -0.659 O13 A1D7D 15 
A1D7D O14 O2  O 0 1 N N N N N N 5.018  -2.770 27.125 4.670  -1.174 0.183  O14 A1D7D 16 
A1D7D H1  H1  H 0 1 N N N N N N -2.295 -2.582 29.422 -4.089 1.099  0.835  H1  A1D7D 17 
A1D7D H2  H2  H 0 1 N N N N N N -1.541 -3.516 28.085 -4.061 1.022  -0.943 H2  A1D7D 18 
A1D7D H3  H3  H 0 1 N N N N N N -4.561 -3.887 29.985 -7.689 -1.316 -0.900 H3  A1D7D 19 
A1D7D H4  H4  H 0 1 N N N N N N -4.418 -3.526 28.231 -7.718 -1.239 0.878  H4  A1D7D 20 
A1D7D H5  H5  H 0 1 N N N N N N 3.453  0.833  26.829 7.176  -1.014 0.984  H5  A1D7D 21 
A1D7D H6  H6  H 0 1 N N N N N N 2.813  -1.215 25.517 6.118  1.396  0.986  H6  A1D7D 22 
A1D7D H7  H7  H 0 1 N N N N N N 4.528  -1.480 25.052 6.146  1.319  -0.792 H7  A1D7D 23 
A1D7D H8  H8  H 0 1 N N N N N N 1.973  -2.003 27.700 3.395  1.500  0.938  H8  A1D7D 24 
A1D7D H9  H9  H 0 1 N N N N N N 2.950  -3.253 28.543 3.423  1.423  -0.840 H9  A1D7D 25 
A1D7D H10 H10 H 0 1 N N N N N N 3.684  -1.785 30.119 2.289  -0.781 -0.763 H10 A1D7D 26 
A1D7D H11 H11 H 0 1 N N N N N N 3.956  -0.483 28.912 2.261  -0.703 1.015  H11 A1D7D 27 
A1D7D H12 H12 H 0 1 N N N N N N 2.223  0.430  30.174 0.900  1.367  0.903  H12 A1D7D 28 
A1D7D H13 H13 H 0 1 N N N N N N 1.303  -0.391 28.868 0.928  1.289  -0.875 H13 A1D7D 29 
A1D7D H14 H14 H 0 1 N N N N N N 1.784  -2.325 30.943 -0.206 -0.914 -0.797 H14 A1D7D 30 
A1D7D H15 H15 H 0 1 N N N N N N 1.173  -0.827 31.724 -0.234 -0.837 0.981  H15 A1D7D 31 
A1D7D H16 H16 H 0 1 N N N N N N -0.889 -1.592 31.119 -1.595 1.233  0.869  H16 A1D7D 32 
A1D7D H17 H17 H 0 1 N N N N N N -0.448 -1.014 29.476 -1.566 1.156  -0.909 H17 A1D7D 33 
A1D7D H18 H18 H 0 1 N N N N N N 0.526  -3.280 28.986 -2.729 -0.971 0.946  H18 A1D7D 34 
A1D7D H19 H19 H 0 1 N N N N N N -0.047 -3.840 30.594 -2.700 -1.048 -0.832 H19 A1D7D 35 
A1D7D H20 H20 H 0 1 N N N N N N -1.368 -5.457 29.831 -5.195 -1.182 -0.866 H20 A1D7D 36 
A1D7D H21 H21 H 0 1 N N N N N N -2.566 -4.512 30.778 -5.223 -1.105 0.912  H21 A1D7D 37 
A1D7D H22 H22 H 0 1 N N N N N N -2.953 -5.300 27.845 -6.555 0.888  -0.978 H22 A1D7D 38 
A1D7D H23 H23 H 0 1 N N N N N N -3.579 -6.258 29.229 -6.584 0.965  0.800  H23 A1D7D 39 
A1D7D H24 H24 H 0 1 N N N N N N -6.656 -4.464 28.777 -9.079 0.831  0.766  H24 A1D7D 40 
A1D7D H25 H25 H 0 1 N N N N N N -5.732 -5.570 27.705 -9.050 0.754  -1.012 H25 A1D7D 41 
A1D7D H26 H26 H 0 1 N N N N N N -5.875 -5.931 29.459 -9.886 -0.511 -0.080 H26 A1D7D 42 
# 
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 
A1D7D C01 C02 SING N N 1  
A1D7D C01 O13 DOUB N N 2  
A1D7D C02 C03 SING N N 3  
A1D7D C03 C04 SING N N 4  
A1D7D C03 O14 DOUB N N 5  
A1D7D C04 C05 SING N N 6  
A1D7D C05 C06 SING N N 7  
A1D7D C06 C07 SING N N 8  
A1D7D C07 C08 SING N N 9  
A1D7D C08 C09 SING N N 10 
A1D7D C09 C10 SING N N 11 
A1D7D C10 C11 SING N N 12 
A1D7D C11 C12 SING N N 13 
A1D7D C12 C15 SING N N 14 
A1D7D C15 C16 SING N N 15 
A1D7D C10 H1  SING N N 16 
A1D7D C10 H2  SING N N 17 
A1D7D C15 H3  SING N N 18 
A1D7D C15 H4  SING N N 19 
A1D7D C01 H5  SING N N 20 
A1D7D C02 H6  SING N N 21 
A1D7D C02 H7  SING N N 22 
A1D7D C04 H8  SING N N 23 
A1D7D C04 H9  SING N N 24 
A1D7D C05 H10 SING N N 25 
A1D7D C05 H11 SING N N 26 
A1D7D C06 H12 SING N N 27 
A1D7D C06 H13 SING N N 28 
A1D7D C07 H14 SING N N 29 
A1D7D C07 H15 SING N N 30 
A1D7D C08 H16 SING N N 31 
A1D7D C08 H17 SING N N 32 
A1D7D C09 H18 SING N N 33 
A1D7D C09 H19 SING N N 34 
A1D7D C11 H20 SING N N 35 
A1D7D C11 H21 SING N N 36 
A1D7D C12 H22 SING N N 37 
A1D7D C12 H23 SING N N 38 
A1D7D C16 H24 SING N N 39 
A1D7D C16 H25 SING N N 40 
A1D7D C16 H26 SING N N 41 
# 
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 
A1D7D InChI            InChI                1.06  "InChI=1S/C14H26O2/c1-2-3-4-5-6-7-8-9-10-11-14(16)12-13-15/h13H,2-12H2,1H3" 
A1D7D InChIKey         InChI                1.06  XLYLQUQHYUOPIW-UHFFFAOYSA-N                                                 
A1D7D SMILES_CANONICAL CACTVS               3.385 "CCCCCCCCCCCC(=O)CC=O"                                                      
A1D7D SMILES           CACTVS               3.385 "CCCCCCCCCCCC(=O)CC=O"                                                      
A1D7D SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CCCCCCCCCCCC(=O)CC=O"                                                      
A1D7D SMILES           "OpenEye OEToolkits" 2.0.7 "CCCCCCCCCCCC(=O)CC=O"                                                      
# 
_pdbx_chem_comp_identifier.comp_id           A1D7D 
_pdbx_chem_comp_identifier.type              "SYSTEMATIC NAME" 
_pdbx_chem_comp_identifier.program           "OpenEye OEToolkits" 
_pdbx_chem_comp_identifier.program_version   2.0.7 
_pdbx_chem_comp_identifier.identifier        3-oxidanylidenetetradecanal 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1D7D "Create component" 2024-03-29 PDBC 
A1D7D "Initial release"  2025-02-26 RCSB 
# 
