data_PJZ # _chem_comp.id PJZ _chem_comp.name "(2R)-2-(dodecanoyloxy)propyl (4E,6E,8E,10E,12E)-pentadeca-4,6,8,10,12-pentaenoate" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C30 H48 O4" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2014-05-12 _chem_comp.pdbx_modified_date 2014-10-17 _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 472.700 _chem_comp.one_letter_code ? _chem_comp.three_letter_code PJZ _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 4QA8 _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site PDBJ # 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 PJZ C1 C1 C 0 1 N N N -8.863 5.816 -18.698 1.446 -2.975 -2.305 C1 PJZ 1 PJZ C2 C2 C 0 1 N N R -7.637 5.179 -18.138 1.916 -3.219 -0.870 C2 PJZ 2 PJZ O2 O2 O 0 1 N N N -7.593 4.858 -16.799 2.623 -2.047 -0.386 O2 PJZ 3 PJZ C3 C3 C 0 1 N N N -6.551 4.763 -19.073 0.705 -3.490 0.024 C3 PJZ 4 PJZ O3 O3 O 0 1 N N N -6.809 4.721 -20.423 -0.240 -2.395 -0.096 O3 PJZ 5 PJZ C12 C12 C 0 1 N N N -1.814 -5.497 -10.394 -16.610 3.182 -1.918 C12 PJZ 6 PJZ C13 C13 C 0 1 N N N -2.563 -4.229 -10.254 -15.932 3.209 -0.546 C13 PJZ 7 PJZ C14 C14 C 0 1 N N N -2.715 -3.444 -11.502 -14.904 2.109 -0.472 C14 PJZ 8 PJZ C15 C15 C 0 1 N N N -4.032 -2.835 -11.804 -13.639 2.398 -0.157 C15 PJZ 9 PJZ C16 C16 C 0 1 N N N -4.301 -2.338 -13.180 -12.642 1.332 -0.086 C16 PJZ 10 PJZ C17 C17 C 0 1 N N N -5.647 -1.777 -13.476 -11.357 1.626 0.235 C17 PJZ 11 PJZ C18 C18 C 0 1 N N N -5.899 -1.136 -14.796 -10.395 0.598 0.303 C18 PJZ 12 PJZ C19 C19 C 0 1 N N N -6.792 -1.816 -15.774 -9.107 0.892 0.624 C19 PJZ 13 PJZ C20 C20 C 0 1 N N N -6.993 -1.202 -17.118 -8.146 -0.137 0.693 C20 PJZ 14 PJZ C21 C21 C 0 1 N N N -8.373 -1.092 -17.668 -6.861 0.157 1.014 C21 PJZ 15 PJZ C22 C22 C 0 1 N N N -8.667 -0.119 -18.757 -5.864 -0.909 1.085 C22 PJZ 16 PJZ C23 C23 C 0 1 N N N -7.770 -0.035 -19.945 -4.599 -0.620 1.400 C23 PJZ 17 PJZ C24 C24 C 0 1 N N N -7.927 1.109 -20.887 -3.570 -1.720 1.474 C24 PJZ 18 PJZ C25 C25 C 0 1 N N N -7.854 2.498 -20.353 -2.394 -1.380 0.557 C25 PJZ 19 PJZ C26 C26 C 0 1 N N N -6.999 3.508 -21.038 -1.366 -2.479 0.631 C26 PJZ 20 PJZ O28 O28 O 0 1 N N N -6.874 3.441 -22.405 -1.555 -3.436 1.343 O28 PJZ 21 PJZ C35 C35 C 0 1 N N N -1.290 -1.486 -4.435 16.174 4.199 0.470 C35 PJZ 22 PJZ C36 C36 C 0 1 N N N -1.794 -1.520 -5.838 15.361 2.995 -0.011 C36 PJZ 23 PJZ C37 C37 C 0 1 N N N -2.384 -0.293 -6.444 13.889 3.196 0.352 C37 PJZ 24 PJZ C38 C38 C 0 1 N N N -3.000 -0.376 -7.800 13.076 1.992 -0.130 C38 PJZ 25 PJZ C39 C39 C 0 1 N N N -3.401 0.860 -8.528 11.603 2.192 0.233 C39 PJZ 26 PJZ C40 C40 C 0 1 N N N -3.913 0.756 -9.927 10.791 0.989 -0.248 C40 PJZ 27 PJZ C41 C41 C 0 1 N N N -4.696 1.875 -10.530 9.318 1.189 0.115 C41 PJZ 28 PJZ C42 C42 C 0 1 N N N -5.044 1.845 -11.983 8.506 -0.015 -0.367 C42 PJZ 29 PJZ C43 C43 C 0 1 N N N -5.403 3.114 -12.682 7.033 0.186 -0.004 C43 PJZ 30 PJZ C44 C44 C 0 1 N N N -5.385 3.183 -14.173 6.221 -1.018 -0.486 C44 PJZ 31 PJZ C45 C45 C 0 1 N N N -6.603 3.621 -14.918 4.748 -0.818 -0.123 C45 PJZ 32 PJZ C46 C46 C 0 1 N N N -6.456 4.347 -16.215 3.948 -2.003 -0.597 C46 PJZ 33 PJZ O47 O47 O 0 1 N N N -5.259 4.979 -16.456 4.499 -2.915 -1.167 O47 PJZ 34 PJZ H1 H1 H 0 1 N N N -9.557 6.059 -17.880 2.309 -2.781 -2.943 H1 PJZ 35 PJZ H2 H2 H 0 1 N N N -8.587 6.738 -19.230 0.915 -3.855 -2.669 H2 PJZ 36 PJZ H3 H3 H 0 1 N N N -9.350 5.121 -19.398 0.778 -2.113 -2.327 H3 PJZ 37 PJZ H4 H4 H 0 1 N N N -7.163 6.156 -17.962 2.584 -4.080 -0.849 H4 PJZ 38 PJZ H5 H5 H 0 1 N N N -6.239 3.752 -18.774 0.226 -4.419 -0.284 H5 PJZ 39 PJZ H6 H6 H 0 1 N N N -5.715 5.463 -18.927 1.031 -3.576 1.061 H6 PJZ 40 PJZ H7 H7 H 0 1 N N N -1.758 -6.000 -9.417 -15.861 3.332 -2.695 H7 PJZ 41 PJZ H8 H8 H 0 1 N N N -2.330 -6.150 -11.114 -17.097 2.218 -2.063 H8 PJZ 42 PJZ H9 H9 H 0 1 N N N -0.797 -5.284 -10.756 -17.354 3.977 -1.971 H9 PJZ 43 PJZ H10 H10 H 0 1 N N N -2.036 -3.602 -9.520 -15.445 4.173 -0.400 H10 PJZ 44 PJZ H11 H11 H 0 1 N N N -3.569 -4.468 -9.878 -16.681 3.059 0.232 H11 PJZ 45 PJZ H12 H12 H 0 1 N N N -1.882 -3.318 -12.178 -15.190 1.088 -0.675 H12 PJZ 46 PJZ H13 H13 H 0 1 N N N -4.786 -2.753 -11.035 -13.353 3.420 0.045 H13 PJZ 47 PJZ H14 H14 H 0 1 N N N -3.539 -2.383 -13.944 -12.928 0.311 -0.288 H14 PJZ 48 PJZ H15 H15 H 0 1 N N N -6.435 -1.834 -12.739 -11.071 2.647 0.437 H15 PJZ 49 PJZ H16 H16 H 0 1 N N N -5.440 -0.190 -15.041 -10.682 -0.424 0.101 H16 PJZ 50 PJZ H17 H17 H 0 1 N N N -7.287 -2.740 -15.514 -8.821 1.913 0.827 H17 PJZ 51 PJZ H18 H18 H 0 1 N N N -6.148 -0.841 -17.686 -8.432 -1.158 0.491 H18 PJZ 52 PJZ H19 H19 H 0 1 N N N -9.161 -1.718 -17.277 -6.575 1.179 1.216 H19 PJZ 53 PJZ H20 H20 H 0 1 N N N -9.530 0.526 -18.686 -6.150 -1.931 0.883 H20 PJZ 54 PJZ H21 H21 H 0 1 N N N -7.019 -0.791 -20.120 -4.312 0.401 1.603 H21 PJZ 55 PJZ H22 H22 H 0 1 N N N -8.911 0.999 -21.367 -3.215 -1.817 2.500 H22 PJZ 56 PJZ H23 H23 H 0 1 N N N -7.136 1.013 -21.646 -4.020 -2.660 1.155 H23 PJZ 57 PJZ H24 H24 H 0 1 N N N -7.491 2.423 -19.317 -2.749 -1.283 -0.469 H24 PJZ 58 PJZ H25 H25 H 0 1 N N N -8.880 2.895 -20.355 -1.944 -0.440 0.876 H25 PJZ 59 PJZ H26 H26 H 0 1 N N N -0.894 -2.475 -4.163 16.076 4.294 1.552 H26 PJZ 60 PJZ H27 H27 H 0 1 N N N -0.491 -0.735 -4.351 17.223 4.056 0.212 H27 PJZ 61 PJZ H28 H28 H 0 1 N N N -2.114 -1.222 -3.756 15.801 5.104 -0.009 H28 PJZ 62 PJZ H29 H29 H 0 1 N N N -2.569 -2.300 -5.879 15.459 2.900 -1.092 H29 PJZ 63 PJZ H30 H30 H 0 1 N N N -1.580 0.456 -6.501 13.791 3.291 1.433 H30 PJZ 64 PJZ H31 H31 H 0 1 N N N -3.908 -0.988 -7.696 13.174 1.897 -1.211 H31 PJZ 65 PJZ H32 H32 H 0 1 N N N -2.517 1.514 -8.559 11.505 2.288 1.315 H32 PJZ 66 PJZ H33 H33 H 0 1 N N N -4.557 -0.135 -9.962 10.889 0.893 -1.330 H33 PJZ 67 PJZ H34 H34 H 0 1 N N N -4.117 2.795 -10.361 9.220 1.284 1.196 H34 PJZ 68 PJZ H35 H35 H 0 1 N N N -5.903 1.166 -12.092 8.604 -0.110 -1.448 H35 PJZ 69 PJZ H36 H36 H 0 1 N N N -4.703 3.882 -12.321 6.935 0.281 1.077 H36 PJZ 70 PJZ H37 H37 H 0 1 N N N -5.139 2.174 -14.534 6.319 -1.113 -1.567 H37 PJZ 71 PJZ H38 H38 H 0 1 N N N -4.578 3.878 -14.448 6.594 -1.923 -0.006 H38 PJZ 72 PJZ H39 H39 H 0 1 N N N -7.168 4.282 -14.245 4.650 -0.723 0.959 H39 PJZ 73 PJZ H40 H40 H 0 1 N N N -7.193 2.716 -15.124 4.376 0.087 -0.602 H40 PJZ 74 PJZ H41 H41 H 0 1 N N N -0.946 -1.813 -6.474 15.734 2.090 0.468 H41 PJZ 75 PJZ H42 H42 H 0 1 N N N -3.166 0.061 -5.757 13.516 4.101 -0.128 H42 PJZ 76 PJZ H43 H43 H 0 1 N N N -2.276 -0.899 -8.443 13.449 1.087 0.350 H43 PJZ 77 PJZ H44 H44 H 0 1 N N N -4.192 1.340 -7.933 11.231 3.098 -0.246 H44 PJZ 78 PJZ H45 H45 H 0 1 N N N -3.037 0.600 -10.573 11.164 0.083 0.231 H45 PJZ 79 PJZ H46 H46 H 0 1 N N N -5.645 1.932 -9.977 8.946 2.094 -0.365 H46 PJZ 80 PJZ H47 H47 H 0 1 N N N -4.175 1.424 -12.511 8.878 -0.920 0.113 H47 PJZ 81 PJZ H48 H48 H 0 1 N N N -6.425 3.371 -12.366 6.661 1.091 -0.484 H48 PJZ 82 # 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 PJZ O28 C26 DOUB N N 1 PJZ C26 O3 SING N N 2 PJZ C26 C25 SING N N 3 PJZ C24 C25 SING N N 4 PJZ C24 C23 SING N N 5 PJZ O3 C3 SING N N 6 PJZ C23 C22 DOUB N E 7 PJZ C3 C2 SING N N 8 PJZ C22 C21 SING N N 9 PJZ C1 C2 SING N N 10 PJZ C2 O2 SING N N 11 PJZ C21 C20 DOUB N E 12 PJZ C20 C19 SING N N 13 PJZ O2 C46 SING N N 14 PJZ O47 C46 DOUB N N 15 PJZ C46 C45 SING N N 16 PJZ C19 C18 DOUB N E 17 PJZ C45 C44 SING N N 18 PJZ C18 C17 SING N N 19 PJZ C44 C43 SING N N 20 PJZ C17 C16 DOUB N E 21 PJZ C16 C15 SING N N 22 PJZ C43 C42 SING N N 23 PJZ C42 C41 SING N N 24 PJZ C15 C14 DOUB N E 25 PJZ C14 C13 SING N N 26 PJZ C41 C40 SING N N 27 PJZ C12 C13 SING N N 28 PJZ C40 C39 SING N N 29 PJZ C39 C38 SING N N 30 PJZ C38 C37 SING N N 31 PJZ C37 C36 SING N N 32 PJZ C36 C35 SING N N 33 PJZ C1 H1 SING N N 34 PJZ C1 H2 SING N N 35 PJZ C1 H3 SING N N 36 PJZ C2 H4 SING N N 37 PJZ C3 H5 SING N N 38 PJZ C3 H6 SING N N 39 PJZ C12 H7 SING N N 40 PJZ C12 H8 SING N N 41 PJZ C12 H9 SING N N 42 PJZ C13 H10 SING N N 43 PJZ C13 H11 SING N N 44 PJZ C14 H12 SING N N 45 PJZ C15 H13 SING N N 46 PJZ C16 H14 SING N N 47 PJZ C17 H15 SING N N 48 PJZ C18 H16 SING N N 49 PJZ C19 H17 SING N N 50 PJZ C20 H18 SING N N 51 PJZ C21 H19 SING N N 52 PJZ C22 H20 SING N N 53 PJZ C23 H21 SING N N 54 PJZ C24 H22 SING N N 55 PJZ C24 H23 SING N N 56 PJZ C25 H24 SING N N 57 PJZ C25 H25 SING N N 58 PJZ C35 H26 SING N N 59 PJZ C35 H27 SING N N 60 PJZ C35 H28 SING N N 61 PJZ C36 H29 SING N N 62 PJZ C37 H30 SING N N 63 PJZ C38 H31 SING N N 64 PJZ C39 H32 SING N N 65 PJZ C40 H33 SING N N 66 PJZ C41 H34 SING N N 67 PJZ C42 H35 SING N N 68 PJZ C43 H36 SING N N 69 PJZ C44 H37 SING N N 70 PJZ C44 H38 SING N N 71 PJZ C45 H39 SING N N 72 PJZ C45 H40 SING N N 73 PJZ C36 H41 SING N N 74 PJZ C37 H42 SING N N 75 PJZ C38 H43 SING N N 76 PJZ C39 H44 SING N N 77 PJZ C40 H45 SING N N 78 PJZ C41 H46 SING N N 79 PJZ C42 H47 SING N N 80 PJZ C43 H48 SING N N 81 # 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 PJZ SMILES ACDLabs 12.01 "O=C(OC(C)COC(=O)CC\C=C\C=C\C=C\C=C\C=C\CC)CCCCCCCCCCC" PJZ InChI InChI 1.03 "InChI=1S/C30H48O4/c1-4-6-8-10-12-14-15-16-18-19-21-23-25-29(31)33-27-28(3)34-30(32)26-24-22-20-17-13-11-9-7-5-2/h6,8,10,12,14-16,18-19,21,28H,4-5,7,9,11,13,17,20,22-27H2,1-3H3/b8-6+,12-10+,15-14+,18-16+,21-19+/t28-/m1/s1" PJZ InChIKey InChI 1.03 ONKSLGBBXPETKB-WGIZECGSSA-N PJZ SMILES_CANONICAL CACTVS 3.385 "CCCCCCCCCCCC(=O)O[C@H](C)COC(=O)CC\C=C\C=C\C=C\C=C\C=C\CC" PJZ SMILES CACTVS 3.385 "CCCCCCCCCCCC(=O)O[CH](C)COC(=O)CCC=CC=CC=CC=CC=CCC" PJZ SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "CCCCCCCCCCCC(=O)OC(C)COC(=O)CC/C=C/C=C/C=C/C=C/C=C/CC" PJZ SMILES "OpenEye OEToolkits" 1.7.6 "CCCCCCCCCCCC(=O)OC(C)COC(=O)CCC=CC=CC=CC=CC=CCC" # 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 PJZ "SYSTEMATIC NAME" ACDLabs 12.01 "(2R)-2-(dodecanoyloxy)propyl (4E,6E,8E,10E,12E)-pentadeca-4,6,8,10,12-pentaenoate" PJZ "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "2-dodecanoyloxypropyl (4E,6E,8E,10E,12E)-pentadeca-4,6,8,10,12-pentaenoate" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site PJZ "Create component" 2014-05-12 PDBJ PJZ "Initial release" 2014-10-22 RCSB #