data_4I1
# 
_chem_comp.id                                    4I1 
_chem_comp.name                                  "Petroselinic acid" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C18 H34 O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2021-07-27 
_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                        282.461 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     4I1 
_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        7FEZ 
_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 
4I1 C1  C1  C 0 1 N N N N N N 5.780  -16.571 -1.501 7.517   -2.077 -0.050 C1  4I1 1  
4I1 C2  C2  C 0 1 N N N N N N 5.631  -17.658 -2.544 7.111   -0.634 -0.207 C2  4I1 2  
4I1 C3  C3  C 0 1 N N N N N N 6.903  -18.067 -3.255 5.674   -0.453 0.287  C3  4I1 3  
4I1 C4  C4  C 0 1 N N N N N N 6.685  -19.097 -4.339 5.261   1.012  0.128  C4  4I1 4  
4I1 C5  C5  C 0 1 N N N N N N 7.955  -19.618 -4.944 3.825   1.194  0.622  C5  4I1 5  
4I1 O1  O1  O 0 1 N N N N N N 6.860  -15.957 -1.434 6.738   -2.878 0.410  O1  4I1 6  
4I1 O2  O2  O 0 1 N N N N N N 4.786  -16.346 -0.758 8.743   -2.473 -0.427 O2  4I1 7  
4I1 C6  C6  C 0 1 N N N N N N 7.726  -20.476 -6.124 3.418   2.636  0.465  C6  4I1 8  
4I1 C7  C7  C 0 1 N N N N N N 7.634  -21.770 -6.206 2.311   2.940  -0.166 C7  4I1 9  
4I1 C8  C8  C 0 1 N N N N N N 7.769  -22.722 -5.066 1.360   1.849  -0.586 C8  4I1 10 
4I1 C9  C9  C 0 1 N N N N N N 6.495  -23.548 -4.837 -0.039  2.158  -0.050 C9  4I1 11 
4I1 C10 C10 C 0 1 N N N N N N 6.667  -24.753 -3.981 -1.005  1.050  -0.476 C10 4I1 12 
4I1 C11 C11 C 0 1 N N N N N N 7.259  -24.512 -2.612 -2.404  1.359  0.060  C11 4I1 13 
4I1 C12 C12 C 0 1 N N N N N N 6.514  -23.451 -1.782 -3.370  0.251  -0.366 C12 4I1 14 
4I1 C13 C13 C 0 1 N N N N N N 6.999  -23.385 -0.348 -4.769  0.560  0.171  C13 4I1 15 
4I1 C14 C14 C 0 1 N N N N N N 6.377  -22.306 0.499  -5.734  -0.547 -0.256 C14 4I1 16 
4I1 C15 C15 C 0 1 N N N N N N 6.637  -20.899 0.012  -7.134  -0.238 0.281  C15 4I1 17 
4I1 C16 C16 C 0 1 N N N N N N 8.117  -20.519 -0.226 -8.099  -1.346 -0.146 C16 4I1 18 
4I1 C17 C17 C 0 1 N N N N N N 8.971  -20.602 1.038  -9.498  -1.037 0.391  C17 4I1 19 
4I1 C18 C18 C 0 1 N N N N N N 10.442 -20.326 0.734  -10.464 -2.145 -0.036 C18 4I1 20 
4I1 H1  H1  H 0 1 N N N N N N 4.919  -17.302 -3.303 7.779   -0.002 0.378  H1  4I1 21 
4I1 H2  H2  H 0 1 N N N N N N 5.221  -18.549 -2.047 7.172   -0.352 -1.258 H2  4I1 22 
4I1 H3  H3  H 0 1 N N N N N N 7.598  -18.486 -2.512 5.006   -1.084 -0.298 H3  4I1 23 
4I1 H4  H4  H 0 1 N N N N N N 7.350  -17.171 -3.711 5.613   -0.735 1.338  H4  4I1 24 
4I1 H5  H5  H 0 1 N N N N N N 6.083  -18.638 -5.137 5.930   1.644  0.713  H5  4I1 25 
4I1 H6  H6  H 0 1 N N N N N N 6.134  -19.945 -3.906 5.322   1.294  -0.923 H6  4I1 26 
4I1 H7  H7  H 0 1 N N N N N N 8.490  -20.205 -4.183 3.157   0.562  0.037  H7  4I1 27 
4I1 H8  H8  H 0 1 N N N N N N 8.574  -18.762 -5.249 3.764   0.911  1.673  H8  4I1 28 
4I1 H9  H9  H 0 1 N N N N N N 4.995  -15.645 -0.152 8.957   -3.409 -0.310 H9  4I1 29 
4I1 H10 H10 H 0 1 N N N N N N 7.619  -19.949 -7.060 4.039   3.420  0.873  H10 4I1 30 
4I1 H11 H11 H 0 1 N N N N N N 7.444  -22.191 -7.182 2.080   3.971  -0.386 H11 4I1 31 
4I1 H12 H12 H 0 1 N N N N N N 8.602  -23.409 -5.277 1.328   1.794  -1.674 H12 4I1 32 
4I1 H13 H13 H 0 1 N N N N N N 7.988  -22.150 -4.152 1.701   0.895  -0.184 H13 4I1 33 
4I1 H14 H14 H 0 1 N N N N N N 5.748  -22.896 -4.361 -0.007  2.213  1.038  H14 4I1 34 
4I1 H15 H15 H 0 1 N N N N N N 6.122  -23.878 -5.818 -0.380  3.112  -0.452 H15 4I1 35 
4I1 H16 H16 H 0 1 N N N N N N 5.677  -25.213 -3.844 -1.037  0.995  -1.564 H16 4I1 36 
4I1 H17 H17 H 0 1 N N N N N N 7.326  -25.454 -4.514 -0.664  0.096  -0.074 H17 4I1 37 
4I1 H18 H18 H 0 1 N N N N N N 7.241  -25.461 -2.056 -2.372  1.414  1.149  H18 4I1 38 
4I1 H19 H19 H 0 1 N N N N N N 8.301  -24.182 -2.739 -2.745  2.313  -0.342 H19 4I1 39 
4I1 H20 H20 H 0 1 N N N N N N 6.665  -22.467 -2.251 -3.402  0.197  -1.454 H20 4I1 40 
4I1 H21 H21 H 0 1 N N N N N N 5.441  -23.695 -1.780 -3.029  -0.703 0.036  H21 4I1 41 
4I1 H22 H22 H 0 1 N N N N N N 6.785  -24.354 0.127  -4.737  0.615  1.259  H22 4I1 42 
4I1 H23 H23 H 0 1 N N N N N N 8.086  -23.217 -0.365 -5.110  1.514  -0.231 H23 4I1 43 
4I1 H24 H24 H 0 1 N N N N N N 5.289  -22.468 0.517  -5.767  -0.602 -1.344 H24 4I1 44 
4I1 H25 H25 H 0 1 N N N N N N 6.778  -22.396 1.519  -5.393  -1.501 0.146  H25 4I1 45 
4I1 H26 H26 H 0 1 N N N N N N 6.229  -20.204 0.761  -7.102  -0.184 1.369  H26 4I1 46 
4I1 H27 H27 H 0 1 N N N N N N 6.100  -20.769 -0.939 -7.475  0.716  -0.121 H27 4I1 47 
4I1 H28 H28 H 0 1 N N N N N N 8.537  -21.204 -0.977 -8.131  -1.401 -1.234 H28 4I1 48 
4I1 H29 H29 H 0 1 N N N N N N 8.156  -19.488 -0.607 -7.758  -2.300 0.256  H29 4I1 49 
4I1 H30 H30 H 0 1 N N N N N N 8.610  -19.859 1.764  -9.466  -0.982 1.479  H30 4I1 50 
4I1 H31 H31 H 0 1 N N N N N N 8.877  -21.610 1.468  -9.839  -0.083 -0.011 H31 4I1 51 
4I1 H32 H32 H 0 1 N N N N N N 11.028 -20.393 1.663  -11.461 -1.925 0.347  H32 4I1 52 
4I1 H33 H33 H 0 1 N N N N N N 10.813 -21.069 0.012  -10.496 -2.200 -1.124 H33 4I1 53 
4I1 H34 H34 H 0 1 N N N N N N 10.545 -19.317 0.308  -10.123 -3.099 0.366  H34 4I1 54 
# 
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 
4I1 C7  C6  DOUB N Z 1  
4I1 C7  C8  SING N N 2  
4I1 C6  C5  SING N N 3  
4I1 C8  C9  SING N N 4  
4I1 C5  C4  SING N N 5  
4I1 C9  C10 SING N N 6  
4I1 C4  C3  SING N N 7  
4I1 C10 C11 SING N N 8  
4I1 C3  C2  SING N N 9  
4I1 C11 C12 SING N N 10 
4I1 C2  C1  SING N N 11 
4I1 C12 C13 SING N N 12 
4I1 C1  O1  DOUB N N 13 
4I1 C1  O2  SING N N 14 
4I1 C13 C14 SING N N 15 
4I1 C16 C15 SING N N 16 
4I1 C16 C17 SING N N 17 
4I1 C15 C14 SING N N 18 
4I1 C18 C17 SING N N 19 
4I1 C2  H1  SING N N 20 
4I1 C2  H2  SING N N 21 
4I1 C3  H3  SING N N 22 
4I1 C3  H4  SING N N 23 
4I1 C4  H5  SING N N 24 
4I1 C4  H6  SING N N 25 
4I1 C5  H7  SING N N 26 
4I1 C5  H8  SING N N 27 
4I1 O2  H9  SING N N 28 
4I1 C6  H10 SING N N 29 
4I1 C7  H11 SING N N 30 
4I1 C8  H12 SING N N 31 
4I1 C8  H13 SING N N 32 
4I1 C9  H14 SING N N 33 
4I1 C9  H15 SING N N 34 
4I1 C10 H16 SING N N 35 
4I1 C10 H17 SING N N 36 
4I1 C11 H18 SING N N 37 
4I1 C11 H19 SING N N 38 
4I1 C12 H20 SING N N 39 
4I1 C12 H21 SING N N 40 
4I1 C13 H22 SING N N 41 
4I1 C13 H23 SING N N 42 
4I1 C14 H24 SING N N 43 
4I1 C14 H25 SING N N 44 
4I1 C15 H26 SING N N 45 
4I1 C15 H27 SING N N 46 
4I1 C16 H28 SING N N 47 
4I1 C16 H29 SING N N 48 
4I1 C17 H30 SING N N 49 
4I1 C17 H31 SING N N 50 
4I1 C18 H32 SING N N 51 
4I1 C18 H33 SING N N 52 
4I1 C18 H34 SING N N 53 
# 
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 
4I1 InChI            InChI                1.03  "InChI=1S/C18H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h12-13H,2-11,14-17H2,1H3,(H,19,20)/b13-12-" 
4I1 InChIKey         InChI                1.03  CNVZJPUDSLNTQU-SEYXRHQNSA-N                                                                                        
4I1 SMILES_CANONICAL CACTVS               3.385 "CCCCCCCCCCC\C=C/CCCCC(O)=O"                                                                                       
4I1 SMILES           CACTVS               3.385 "CCCCCCCCCCCC=CCCCCC(O)=O"                                                                                         
4I1 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CCCCCCCCCCC/C=C\CCCCC(=O)O"                                                                                       
4I1 SMILES           "OpenEye OEToolkits" 2.0.7 "CCCCCCCCCCCC=CCCCCC(=O)O"                                                                                         
# 
_pdbx_chem_comp_identifier.comp_id           4I1 
_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        "(~{Z})-octadec-6-enoic 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 
4I1 "Create component" 2021-07-27 PDBJ 
4I1 "Initial release"  2022-07-27 RCSB 
4I1 "Modify PCM"       2024-09-27 PDBE 
# 
_pdbx_chem_comp_pcm.pcm_id                             1 
_pdbx_chem_comp_pcm.comp_id                            4I1 
_pdbx_chem_comp_pcm.modified_residue_id                SER 
_pdbx_chem_comp_pcm.type                               None 
_pdbx_chem_comp_pcm.category                           "Covalent chemical modification" 
_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               C6 
_pdbx_chem_comp_pcm.modified_residue_id_linking_atom   OG 
_pdbx_chem_comp_pcm.uniprot_specific_ptm_accession     ? 
_pdbx_chem_comp_pcm.uniprot_generic_ptm_accession      ? 
# 
