data_5OX
# 
_chem_comp.id                                    5OX 
_chem_comp.name                                  "(7E,11Z,14Z,17Z,20Z)-5-oxotricosa-7,11,14,17,20-pentaenoic acid" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C23 H34 O3" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2014-11-26 
_chem_comp.pdbx_modified_date                    2024-09-27 
_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                        358.514 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     5OX 
_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        3X1H 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBJ 
_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 
5OX O24 O24 O 0 1 N N N N N N 17.957 18.323 20.512 4.933  4.186  -0.139 O24 5OX 1  
5OX C23 C23 C 0 1 N N N N N N 19.153 18.578 20.254 6.057  3.848  -0.425 C23 5OX 2  
5OX O25 O25 O 0 1 N N N N N N 20.105 18.146 20.937 6.961  4.769  -0.795 O25 5OX 3  
5OX C22 C22 C 0 1 N N N N N N 19.463 19.450 19.061 6.446  2.394  -0.361 C22 5OX 4  
5OX C21 C21 C 0 1 N N N N N N 19.029 18.694 17.813 5.242  1.564  0.091  C21 5OX 5  
5OX C20 C20 C 0 1 N N N N N N 20.198 18.491 16.859 5.637  0.087  0.157  C20 5OX 6  
5OX C19 C19 C 0 1 N N N N N N 20.139 17.077 16.344 4.452  -0.731 0.602  C19 5OX 7  
5OX O26 O26 O 0 1 N N N N N N 20.899 16.232 16.788 3.400  -0.188 0.842  O26 5OX 8  
5OX C18 C18 C 0 1 N N N N N N 19.134 16.709 15.279 4.580  -2.225 0.747  C18 5OX 9  
5OX C17 C17 C 0 1 N N N N N N 19.225 17.694 14.138 3.262  -2.800 1.201  C17 5OX 10 
5OX C16 C16 C 0 1 N N N N N N 18.358 17.621 13.133 2.691  -3.755 0.509  C16 5OX 11 
5OX C15 C15 C 0 1 N N N N N N 18.444 18.601 11.993 1.374  -4.329 0.963  C15 5OX 12 
5OX C14 C14 C 0 1 N N N N N N 18.862 17.887 10.714 0.356  -4.229 -0.174 C14 5OX 13 
5OX C13 C13 C 0 1 N N N N N N 17.637 17.359 10.005 -0.962 -4.804 0.280  C13 5OX 14 
5OX C12 C12 C 0 1 N N N N N N 17.046 18.075 9.050  -2.061 -4.102 0.153  C12 5OX 15 
5OX C11 C11 C 0 1 N N N N N N 17.590 19.421 8.652  -2.037 -2.793 -0.592 C11 5OX 16 
5OX C10 C10 C 0 1 N N N N N N 17.182 20.458 9.670  -3.093 -2.808 -1.667 C10 5OX 17 
5OX C9  C9  C 0 1 N N N N N N 17.274 21.754 9.380  -3.964 -1.833 -1.743 C9  5OX 18 
5OX C8  C8  C 0 1 N N N N N N 17.789 22.201 8.033  -3.814 -0.618 -0.865 C8  5OX 19 
5OX C7  C7  C 0 1 N N N N N N 17.447 23.657 7.822  -3.825 0.624  -1.719 C7  5OX 20 
5OX C6  C6  C 0 1 N N N N N N 16.176 24.048 7.782  -4.659 1.597  -1.449 C6  5OX 21 
5OX C5  C5  C 0 1 N N N N N N 15.062 23.041 7.945  -5.483 1.556  -0.188 C5  5OX 22 
5OX C4  C4  C 0 1 N N N N N N 13.730 23.752 7.922  -5.290 2.838  0.581  C4  5OX 23 
5OX C3  C3  C 0 1 N N N N N N 13.428 24.643 8.862  -6.330 3.546  0.944  C3  5OX 24 
5OX C2  C2  C 0 1 N N N N N N 14.413 24.953 9.964  -7.721 3.002  0.740  C2  5OX 25 
5OX C1  C1  C 0 1 N N N N N N 13.823 25.996 10.889 -8.494 3.073  2.058  C1  5OX 26 
5OX H1  H1  H 0 1 N N N N N N 19.769 17.616 21.650 6.666  5.689  -0.818 H1  5OX 27 
5OX H2  H2  H 0 1 N N N N N N 20.543 19.657 19.018 6.768  2.059  -1.347 H2  5OX 28 
5OX H3  H3  H 0 1 N N N N N N 18.911 20.398 19.136 7.262  2.267  0.351  H3  5OX 29 
5OX H4  H4  H 0 1 N N N N N N 18.243 19.268 17.301 4.920  1.898  1.077  H4  5OX 30 
5OX H5  H5  H 0 1 N N N N N N 18.632 17.712 18.108 4.426  1.690  -0.620 H5  5OX 31 
5OX H6  H6  H 0 1 N N N N N N 21.147 18.655 17.391 5.960  -0.247 -0.829 H6  5OX 32 
5OX H7  H7  H 0 1 N N N N N N 20.121 19.197 16.019 6.454  -0.040 0.868  H7  5OX 33 
5OX H8  H8  H 0 1 N N N N N N 18.121 16.736 15.706 4.855  -2.662 -0.213 H8  5OX 34 
5OX H9  H9  H 0 1 N N N N N N 19.348 15.696 14.907 5.349  -2.454 1.485  H9  5OX 35 
5OX H10 H10 H 0 1 N N N N N N 19.992 18.455 14.138 2.789  -2.424 2.096  H10 5OX 36 
5OX H11 H11 H 0 1 N N N N N N 17.592 16.859 13.134 3.165  -4.130 -0.386 H11 5OX 37 
5OX H12 H12 H 0 1 N N N N N N 19.186 19.376 12.235 1.510  -5.375 1.239  H12 5OX 38 
5OX H13 H13 H 0 1 N N N N N N 17.460 19.070 11.842 1.012  -3.770 1.826  H13 5OX 39 
5OX H14 H14 H 0 1 N N N N N N 19.530 17.049 10.964 0.220  -3.184 -0.450 H14 5OX 40 
5OX H15 H15 H 0 1 N N N N N N 19.390 18.593 10.056 0.718  -4.788 -1.037 H15 5OX 41 
5OX H16 H16 H 0 1 N N N N N N 17.237 16.393 10.275 -1.000 -5.794 0.709  H16 5OX 42 
5OX H17 H17 H 0 1 N N N N N N 16.168 17.686 8.556  -2.984 -4.462 0.584  H17 5OX 43 
5OX H18 H18 H 0 1 N N N N N N 18.688 19.371 8.601  -2.237 -1.976 0.102  H18 5OX 44 
5OX H19 H19 H 0 1 N N N N N N 17.190 19.700 7.666  -1.057 -2.651 -1.047 H19 5OX 45 
5OX H20 H20 H 0 1 N N N N N N 16.814 20.148 10.637 -3.131 -3.622 -2.375 H20 5OX 46 
5OX H21 H21 H 0 1 N N N N N N 16.978 22.490 10.113 -4.790 -1.900 -2.436 H21 5OX 47 
5OX H22 H22 H 0 1 N N N N N N 17.321 21.596 7.242  -4.640 -0.578 -0.155 H22 5OX 48 
5OX H23 H23 H 0 1 N N N N N N 18.881 22.072 7.996  -2.871 -0.677 -0.321 H23 5OX 49 
5OX H24 H24 H 0 1 N N N N N N 18.237 24.383 7.703  -3.145 0.712  -2.553 H24 5OX 50 
5OX H25 H25 H 0 1 N N N N N N 15.939 25.091 7.632  -4.757 2.430  -2.130 H25 5OX 51 
5OX H26 H26 H 0 1 N N N N N N 15.103 22.313 7.121  -6.536 1.441  -0.445 H26 5OX 52 
5OX H27 H27 H 0 1 N N N N N N 15.180 22.516 8.904  -5.165 0.713  0.426  H27 5OX 53 
5OX H28 H28 H 0 1 N N N N N N 13.019 23.536 7.138  -4.294 3.172  0.832  H28 5OX 54 
5OX H29 H29 H 0 1 N N N N N N 12.473 25.147 8.837  -6.191 4.521  1.389  H29 5OX 55 
5OX H30 H30 H 0 1 N N N N N N 14.627 24.036 10.534 -8.236 3.595  -0.015 H30 5OX 56 
5OX H31 H31 H 0 1 N N N N N N 15.345 25.338 9.525  -7.661 1.966  0.409  H31 5OX 57 
5OX H32 H32 H 0 1 N N N N N N 14.540 26.222 11.692 -9.500 2.680  1.911  H32 5OX 58 
5OX H33 H33 H 0 1 N N N N N N 13.609 26.912 10.319 -7.979 2.480  2.814  H33 5OX 59 
5OX H34 H34 H 0 1 N N N N N N 12.891 25.611 11.328 -8.555 4.110  2.389  H34 5OX 60 
# 
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 
5OX C6  C7  DOUB N Z 1  
5OX C6  C5  SING N N 2  
5OX C7  C8  SING N N 3  
5OX C4  C5  SING N N 4  
5OX C4  C3  DOUB N Z 5  
5OX C8  C9  SING N N 6  
5OX C11 C12 SING N N 7  
5OX C11 C10 SING N N 8  
5OX C3  C2  SING N N 9  
5OX C12 C13 DOUB N Z 10 
5OX C9  C10 DOUB N Z 11 
5OX C2  C1  SING N N 12 
5OX C13 C14 SING N N 13 
5OX C14 C15 SING N N 14 
5OX C15 C16 SING N N 15 
5OX C16 C17 DOUB N E 16 
5OX C17 C18 SING N N 17 
5OX C18 C19 SING N N 18 
5OX C19 O26 DOUB N N 19 
5OX C19 C20 SING N N 20 
5OX C20 C21 SING N N 21 
5OX C21 C22 SING N N 22 
5OX C22 C23 SING N N 23 
5OX C23 O24 DOUB N N 24 
5OX C23 O25 SING N N 25 
5OX O25 H1  SING N N 26 
5OX C22 H2  SING N N 27 
5OX C22 H3  SING N N 28 
5OX C21 H4  SING N N 29 
5OX C21 H5  SING N N 30 
5OX C20 H6  SING N N 31 
5OX C20 H7  SING N N 32 
5OX C18 H8  SING N N 33 
5OX C18 H9  SING N N 34 
5OX C17 H10 SING N N 35 
5OX C16 H11 SING N N 36 
5OX C15 H12 SING N N 37 
5OX C15 H13 SING N N 38 
5OX C14 H14 SING N N 39 
5OX C14 H15 SING N N 40 
5OX C13 H16 SING N N 41 
5OX C12 H17 SING N N 42 
5OX C11 H18 SING N N 43 
5OX C11 H19 SING N N 44 
5OX C10 H20 SING N N 45 
5OX C9  H21 SING N N 46 
5OX C8  H22 SING N N 47 
5OX C8  H23 SING N N 48 
5OX C7  H24 SING N N 49 
5OX C6  H25 SING N N 50 
5OX C5  H26 SING N N 51 
5OX C5  H27 SING N N 52 
5OX C4  H28 SING N N 53 
5OX C3  H29 SING N N 54 
5OX C2  H30 SING N N 55 
5OX C2  H31 SING N N 56 
5OX C1  H32 SING N N 57 
5OX C1  H33 SING N N 58 
5OX C1  H34 SING N N 59 
# 
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 
5OX SMILES           ACDLabs              12.01 "O=C(O)CCCC(=O)C[C@H]=[C@H]CC[C@H]=[C@H]C[C@H]=[C@H]C[C@H]=CC\C=C/CC"                                                                                                                    
5OX InChI            InChI                1.03  "InChI=1S/C23H34O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19-22(24)20-18-21-23(25)26/h3-4,6-7,9-10,12-13,16-17H,2,5,8,11,14-15,18-21H2,1H3,(H,25,26)/b4-3-,7-6-,10-9-,13-12-,17-16+" 
5OX InChIKey         InChI                1.03  DIXZZUWKTKHHEG-IIFHDYRKSA-N                                                                                                                                                              
5OX SMILES_CANONICAL CACTVS               3.385 "CC/C=C\C\C=C/C\C=C/C\C=C/CC\C=C\CC(=O)CCCC(O)=O"                                                                                                                                        
5OX SMILES           CACTVS               3.385 "CCC=CCC=CCC=CCC=CCCC=CCC(=O)CCCC(O)=O"                                                                                                                                                  
5OX SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "CC/C=C\C/C=C\C/C=C\C/C=C\CC/C=C/CC(=O)CCCC(=O)O"                                                                                                                                        
5OX SMILES           "OpenEye OEToolkits" 1.7.6 "CCC=CCC=CCC=CCC=CCCC=CCC(=O)CCCC(=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 
5OX "SYSTEMATIC NAME" ACDLabs              12.01 "(7E,11Z,14Z,17Z,20Z)-5-oxotricosa-7,11,14,17,20-pentaenoic acid"           
5OX "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "(7E,11Z,14Z,17Z,20Z)-5-oxidanylidenetricosa-7,11,14,17,20-pentaenoic 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 
5OX "Create component" 2014-11-26 PDBJ 
5OX "Modify formula"   2015-03-31 PDBJ 
5OX "Initial release"  2015-04-08 RCSB 
5OX "Modify PCM"       2024-09-27 PDBE 
# 
_pdbx_chem_comp_pcm.pcm_id                             1 
_pdbx_chem_comp_pcm.comp_id                            5OX 
_pdbx_chem_comp_pcm.modified_residue_id                CYS 
_pdbx_chem_comp_pcm.type                               None 
_pdbx_chem_comp_pcm.category                           Lipid/lipid-like 
_pdbx_chem_comp_pcm.position                           "Amino-acid side chain" 
_pdbx_chem_comp_pcm.polypeptide_position               "Any position" 
_pdbx_chem_comp_pcm.comp_id_linking_atom               C15 
_pdbx_chem_comp_pcm.modified_residue_id_linking_atom   SG 
_pdbx_chem_comp_pcm.uniprot_specific_ptm_accession     ? 
_pdbx_chem_comp_pcm.uniprot_generic_ptm_accession      ? 
# 
