data_OI5
# 
_chem_comp.id                                    OI5 
_chem_comp.name                                  "(2E,4E,6Z,8E)-3,7-dimethyl-8-[2-(3-methylbutyl)-3-propylcyclohex-2-en-1-ylidene]octa-2,4,6-trienoic acid" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C24 H36 O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2022-05-03 
_chem_comp.pdbx_modified_date                    2023-03-10 
_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                        356.541 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     OI5 
_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        7UW4 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  RCSB 
# 
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.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 
OI5 C4  C1  C 0 1 N N N 18.696 -0.344  3.290  -2.507 -0.222 0.036  C4  OI5 1  
OI5 C5  C2  C 0 1 N N N 18.700 -0.976  2.090  -1.786 -1.429 -0.126 C5  OI5 2  
OI5 C6  C3  C 0 1 N N N 19.744 -0.639  1.052  -2.062 -2.608 0.771  C6  OI5 3  
OI5 C7  C4  C 0 1 N N N 19.119 1.748   4.556  -4.184 1.220  1.090  C7  OI5 4  
OI5 C8  C5  C 0 1 N N N 20.312 2.227   5.357  -5.489 1.149  0.294  C8  OI5 5  
OI5 C10 C6  C 0 1 N N N 17.815 -0.817  4.425  -2.205 0.941  -0.874 C10 OI5 6  
OI5 C13 C7  C 0 1 N N N 17.698 -3.633  7.004  -0.242 2.395  -2.588 C13 OI5 7  
OI5 C15 C8  C 0 1 N N N 17.745 -1.995  1.778  -0.840 -1.525 -1.096 C15 OI5 8  
OI5 C17 C9  C 0 1 N N N 17.898 -3.742  0.184  1.236  -2.724 -0.995 C17 OI5 9  
OI5 C20 C10 C 0 1 N N N 18.787 -6.003  0.654  3.224  -1.556 -0.335 C20 OI5 10 
OI5 C21 C11 C 0 1 N N N 19.293 -7.021  1.485  3.869  -0.380 0.073  C21 OI5 11 
OI5 C22 C12 C 0 1 N N N 19.022 -8.361  1.191  5.210  -0.389 0.325  C22 OI5 12 
OI5 C24 C13 C 0 1 N N N 19.366 -9.622  1.920  5.829  0.744  0.890  C24 OI5 13 
OI5 C1  C14 C 0 1 N N N 20.997 -0.087  1.697  -2.564 -2.097 2.125  C1  OI5 14 
OI5 C11 C15 C 0 1 N N N 18.327 -2.054  5.148  -1.027 1.738  -0.309 C11 OI5 15 
OI5 C12 C16 C 0 1 N N N 17.813 -2.176  6.581  -0.721 2.919  -1.233 C12 OI5 16 
OI5 C14 C17 C 0 1 N N N 16.490 -1.450  6.766  0.373  3.786  -0.606 C14 OI5 17 
OI5 C16 C18 C 0 1 N N N 17.494 -2.480  0.550  -0.104 -2.714 -1.246 C16 OI5 18 
OI5 C18 C19 C 0 1 N N N 18.589 -4.667  0.948  1.882  -1.547 -0.586 C18 OI5 19 
OI5 C19 C20 C 0 1 N N N 16.721 -1.680  -0.469 -0.798 -3.978 -1.685 C19 OI5 20 
OI5 C2  C21 C 0 1 N N N 20.635 1.054   2.586  -3.798 -1.220 1.895  C2  OI5 21 
OI5 C23 C22 C 0 1 N N N 20.086 -6.594  2.663  3.082  0.895  0.234  C23 OI5 22 
OI5 C3  C23 C 0 1 N N N 19.447 0.762   3.458  -3.448 -0.089 0.967  C3  OI5 23 
OI5 C9  C24 C 0 1 N N N 20.960 1.109   6.158  -6.235 2.479  0.419  C9  OI5 24 
OI5 O1  O1  O 0 1 N N N 18.704 -10.626 1.665  5.151  1.678  1.279  O1  OI5 25 
OI5 O2  O2  O 0 1 N N N 20.306 -9.611  2.714  7.174  0.794  1.001  O2  OI5 26 
OI5 H1  H1  H 0 1 N N N 19.334 0.113   0.362  -2.822 -3.243 0.315  H1  OI5 27 
OI5 H2  H2  H 0 1 N N N 20.000 -1.550  0.491  -1.145 -3.180 0.914  H2  OI5 28 
OI5 H3  H3  H 0 1 N N N 18.641 2.626   4.096  -3.562 2.025  0.697  H3  OI5 29 
OI5 H4  H4  H 0 1 N N N 18.413 1.267   5.249  -4.408 1.414  2.139  H4  OI5 30 
OI5 H5  H5  H 0 1 N N N 21.058 2.643   4.664  -5.264 0.956  -0.755 H5  OI5 31 
OI5 H6  H6  H 0 1 N N N 19.979 3.012   6.052  -6.110 0.345  0.687  H6  OI5 32 
OI5 H7  H7  H 0 1 N N N 17.731 -0.001  5.158  -1.949 0.569  -1.866 H7  OI5 33 
OI5 H8  H8  H 0 1 N N N 16.820 -1.046  4.015  -3.081 1.586  -0.942 H8  OI5 34 
OI5 H9  H9  H 0 1 N N N 17.326 -3.687  8.038  0.660  1.799  -2.449 H9  OI5 35 
OI5 H10 H10 H 0 1 N N N 16.998 -4.155  6.335  -1.021 1.777  -3.035 H10 OI5 36 
OI5 H11 H11 H 0 1 N N N 18.687 -4.111  6.945  -0.023 3.236  -3.246 H11 OI5 37 
OI5 H12 H12 H 0 1 N N N 17.178 -2.409  2.599  -0.652 -0.687 -1.752 H12 OI5 38 
OI5 H14 H14 H 0 1 N N N 17.646 -4.049  -0.820 1.801  -3.637 -1.110 H14 OI5 39 
OI5 H15 H15 H 0 1 N N N 18.518 -6.307  -0.347 3.789  -2.470 -0.450 H15 OI5 40 
OI5 H16 H16 H 0 1 N N N 18.467 -8.513  0.277  5.797  -1.265 0.091  H16 OI5 41 
OI5 H17 H17 H 0 1 N N N 21.482 -0.876  2.291  -2.829 -2.943 2.759  H17 OI5 42 
OI5 H18 H18 H 0 1 N N N 21.689 0.261   0.916  -1.783 -1.508 2.606  H18 OI5 43 
OI5 H19 H19 H 0 1 N N N 18.007 -2.944  4.586  -1.283 2.110  0.683  H19 OI5 44 
OI5 H20 H20 H 0 1 N N N 19.426 -2.013  5.174  -0.151 1.093  -0.241 H20 OI5 45 
OI5 H21 H21 H 0 1 N N N 18.551 -1.696  7.240  -1.623 3.515  -1.372 H21 OI5 46 
OI5 H22 H22 H 0 1 N N N 16.153 -1.560  7.807  1.274  3.190  -0.467 H22 OI5 47 
OI5 H23 H23 H 0 1 N N N 16.622 -0.383  6.535  0.591  4.627  -1.264 H23 OI5 48 
OI5 H24 H24 H 0 1 N N N 15.737 -1.881  6.090  0.031  4.159  0.360  H24 OI5 49 
OI5 H25 H25 H 0 1 N N N 19.019 -4.307  1.871  1.317  -0.633 -0.471 H25 OI5 50 
OI5 H26 H26 H 0 1 N N N 16.464 -0.698  -0.046 -1.221 -4.481 -0.815 H26 OI5 51 
OI5 H27 H27 H 0 1 N N N 17.337 -1.541  -1.370 -1.595 -3.731 -2.385 H27 OI5 52 
OI5 H28 H28 H 0 1 N N N 15.799 -2.218  -0.734 -0.078 -4.637 -2.171 H28 OI5 53 
OI5 H29 H29 H 0 1 N N N 21.496 1.283   3.231  -4.593 -1.821 1.452  H29 OI5 54 
OI5 H30 H30 H 0 1 N N N 20.404 1.928   1.959  -4.139 -0.816 2.848  H30 OI5 55 
OI5 H31 H31 H 0 1 N N N 20.419 -7.481  3.223  2.789  1.012  1.277  H31 OI5 56 
OI5 H32 H32 H 0 1 N N N 20.964 -6.022  2.326  3.697  1.743  -0.067 H32 OI5 57 
OI5 H33 H33 H 0 1 N N N 19.464 -5.962  3.314  2.190  0.853  -0.391 H33 OI5 58 
OI5 H35 H35 H 0 1 N N N 21.818 1.509   6.719  -6.460 2.672  1.468  H35 OI5 59 
OI5 H36 H36 H 0 1 N N N 20.226 0.689   6.861  -5.614 3.283  0.026  H36 OI5 60 
OI5 H37 H37 H 0 1 N N N 21.305 0.320   5.473  -7.165 2.428  -0.148 H37 OI5 61 
OI5 H38 H38 H 0 1 N N N 20.423 -10.480 3.079  7.506  1.610  1.400  H38 OI5 62 
# 
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 
OI5 C19 C16 SING N N 1  
OI5 C17 C16 DOUB N Z 2  
OI5 C17 C18 SING N N 3  
OI5 C16 C15 SING N N 4  
OI5 C20 C18 DOUB N E 5  
OI5 C20 C21 SING N N 6  
OI5 C6  C1  SING N N 7  
OI5 C6  C5  SING N N 8  
OI5 C22 C21 DOUB N E 9  
OI5 C22 C24 SING N N 10 
OI5 C21 C23 SING N N 11 
OI5 O1  C24 DOUB N N 12 
OI5 C1  C2  SING N N 13 
OI5 C15 C5  DOUB N E 14 
OI5 C24 O2  SING N N 15 
OI5 C5  C4  SING N N 16 
OI5 C2  C3  SING N N 17 
OI5 C4  C3  DOUB N N 18 
OI5 C4  C10 SING N N 19 
OI5 C3  C7  SING N N 20 
OI5 C10 C11 SING N N 21 
OI5 C7  C8  SING N N 22 
OI5 C11 C12 SING N N 23 
OI5 C8  C9  SING N N 24 
OI5 C12 C14 SING N N 25 
OI5 C12 C13 SING N N 26 
OI5 C6  H1  SING N N 27 
OI5 C6  H2  SING N N 28 
OI5 C7  H3  SING N N 29 
OI5 C7  H4  SING N N 30 
OI5 C8  H5  SING N N 31 
OI5 C8  H6  SING N N 32 
OI5 C10 H7  SING N N 33 
OI5 C10 H8  SING N N 34 
OI5 C13 H9  SING N N 35 
OI5 C13 H10 SING N N 36 
OI5 C13 H11 SING N N 37 
OI5 C15 H12 SING N N 38 
OI5 C17 H14 SING N N 39 
OI5 C20 H15 SING N N 40 
OI5 C22 H16 SING N N 41 
OI5 C1  H17 SING N N 42 
OI5 C1  H18 SING N N 43 
OI5 C11 H19 SING N N 44 
OI5 C11 H20 SING N N 45 
OI5 C12 H21 SING N N 46 
OI5 C14 H22 SING N N 47 
OI5 C14 H23 SING N N 48 
OI5 C14 H24 SING N N 49 
OI5 C18 H25 SING N N 50 
OI5 C19 H26 SING N N 51 
OI5 C19 H27 SING N N 52 
OI5 C19 H28 SING N N 53 
OI5 C2  H29 SING N N 54 
OI5 C2  H30 SING N N 55 
OI5 C23 H31 SING N N 56 
OI5 C23 H32 SING N N 57 
OI5 C23 H33 SING N N 58 
OI5 C9  H35 SING N N 59 
OI5 C9  H36 SING N N 60 
OI5 C9  H37 SING N N 61 
OI5 O2  H38 SING N N 62 
# 
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 
OI5 SMILES           ACDLabs              12.01 "CCCC=1CCC\C(=C/C(/C)=C\C=C\C(\C)=C\C(=O)O)C=1CCC(C)C"                                                                                                                 
OI5 InChI            InChI                1.03  "InChI=1S/C24H36O2/c1-6-9-21-12-8-13-22(23(21)15-14-18(2)3)16-19(4)10-7-11-20(5)17-24(25)26/h7,10-11,16-18H,6,8-9,12-15H2,1-5H3,(H,25,26)/b11-7+,19-10-,20-17+,22-16+" 
OI5 InChIKey         InChI                1.03  AFPIKPIXJYHWHZ-JALBNXGMSA-N                                                                                                                                            
OI5 SMILES_CANONICAL CACTVS               3.385 "CCCC1=C(CCC(C)C)/C(CCC1)=C/C(C)=C\C=C\C(C)=C\C(O)=O"                                                                                                                  
OI5 SMILES           CACTVS               3.385 "CCCC1=C(CCC(C)C)C(CCC1)=CC(C)=CC=CC(C)=CC(O)=O"                                                                                                                       
OI5 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CCCC1=C(/C(=C/C(=C\C=C\C(=C\C(=O)O)\C)/C)/CCC1)CCC(C)C"                                                                                                               
OI5 SMILES           "OpenEye OEToolkits" 2.0.7 "CCCC1=C(C(=CC(=CC=CC(=CC(=O)O)C)C)CCC1)CCC(C)C"                                                                                                                       
# 
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 
OI5 "SYSTEMATIC NAME" ACDLabs              12.01 "(2E,4E,6Z,8E)-3,7-dimethyl-8-[2-(3-methylbutyl)-3-propylcyclohex-2-en-1-ylidene]octa-2,4,6-trienoic acid"              
OI5 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "(2~{E},4~{E},6~{Z},8~{E})-3,7-dimethyl-8-[2-(3-methylbutyl)-3-propyl-cyclohex-2-en-1-ylidene]octa-2,4,6-trienoic 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 
OI5 "Create component" 2022-05-03 RCSB 
OI5 "Initial release"  2023-03-15 RCSB 
# 
