data_KZE # _chem_comp.id KZE _chem_comp.name "[(3~{R},6~{Z},10~{Z},14~{Z},18~{Z})-3,7,11,15,19,23-hexamethyltetracosa-6,10,14,18,22-pentaenyl] dihydrogen phosphate" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C30 H53 O4 P" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2019-07-06 _chem_comp.pdbx_modified_date 2019-12-13 _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 508.713 _chem_comp.one_letter_code ? _chem_comp.three_letter_code KZE _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag Y _chem_comp.pdbx_ideal_coordinates_details Corina _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 6S7O _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site EBI # # 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 KZE C06 C1 C 0 1 N N R 163.675 148.952 161.926 3.654 -0.899 -0.188 C06 KZE 1 KZE C07 C2 C 0 1 N N N 163.078 148.206 163.124 2.969 -2.257 -0.354 C07 KZE 2 KZE C08 C3 C 0 1 N N N 162.714 150.066 161.521 5.172 -1.087 -0.208 C08 KZE 3 KZE C09 C4 C 0 1 N N N 163.114 149.100 164.410 1.456 -2.055 -0.459 C09 KZE 4 KZE C10 C5 C 0 1 N N N 163.825 147.964 160.784 3.235 -0.276 1.146 C10 KZE 5 KZE C11 C6 C 0 1 N N N 163.452 151.072 160.616 5.857 0.281 -0.167 C11 KZE 6 KZE C12 C7 C 0 1 N N N 164.287 148.688 165.320 0.781 -3.393 -0.623 C12 KZE 7 KZE C13 C8 C 0 1 N N N 164.227 147.574 166.095 -0.077 -3.808 0.275 C13 KZE 8 KZE C14 C9 C 0 1 N N N 162.956 146.675 166.083 -0.271 -3.027 1.549 C14 KZE 9 KZE C15 C10 C 0 1 N N N 163.285 145.191 166.423 -1.439 -2.054 1.377 C15 KZE 10 KZE C16 C11 C 0 1 N N N 165.410 147.204 166.985 -0.870 -5.067 0.035 C16 KZE 11 KZE C17 C12 C 0 1 N N N 162.335 144.330 165.565 -1.634 -1.272 2.651 C17 KZE 12 KZE C18 C13 C 0 1 N N N 161.817 143.176 166.045 -1.508 0.032 2.646 C18 KZE 13 KZE C19 C14 C 0 1 N N N 162.165 142.675 167.460 -1.014 0.736 1.408 C19 KZE 14 KZE C20 C15 C 0 1 N N N 160.949 142.861 168.429 -2.209 1.187 0.567 C20 KZE 15 KZE C21 C16 C 0 1 N N N 161.431 143.441 169.773 -1.715 1.891 -0.671 C21 KZE 16 KZE C22 C17 C 0 1 N N N 161.834 142.611 170.786 -1.979 1.397 -1.855 C22 KZE 17 KZE C23 C18 C 0 1 N N N 160.886 142.356 165.169 -1.857 0.828 3.877 C23 KZE 18 KZE C24 C19 C 0 1 N N N 161.837 141.085 170.594 -2.718 0.090 -1.978 C24 KZE 19 KZE C25 C20 C 0 1 N N N 160.599 140.437 171.325 -4.218 0.363 -2.111 C25 KZE 20 KZE C26 C21 C 0 1 N N N 162.288 143.191 172.096 -1.542 2.135 -3.094 C26 KZE 21 KZE C27 C22 C 0 1 N N N 160.072 139.269 170.463 -4.958 -0.944 -2.234 C27 KZE 22 KZE C28 C23 C 0 1 N N N 160.614 138.023 170.579 -5.847 -1.281 -1.332 C28 KZE 23 KZE C29 C24 C 0 1 N N N 161.767 137.748 171.587 -6.057 -0.412 -0.119 C29 KZE 24 KZE C30 C25 C 0 1 N N N 160.081 136.882 169.715 -6.659 -2.538 -1.508 C30 KZE 25 KZE O02 O1 O 0 1 N N N 163.279 150.697 159.274 7.274 0.105 -0.186 O02 KZE 26 KZE O03 O2 O 0 1 N N N 162.137 152.972 158.965 8.154 2.207 -1.499 O03 KZE 27 KZE O04 O3 O 0 1 N N N 163.561 152.116 157.002 8.028 2.189 1.022 O04 KZE 28 KZE O05 O4 O 0 1 N N N 161.275 151.250 157.786 9.815 0.769 -0.054 O05 KZE 29 KZE P01 P1 P 0 1 N N N 162.556 151.762 158.256 8.311 1.336 -0.154 P01 KZE 30 KZE H1 H1 H 0 1 N N N 164.654 149.375 162.195 3.359 -0.240 -1.005 H1 KZE 31 KZE H2 H2 H 0 1 N N N 162.035 147.939 162.899 3.335 -2.739 -1.260 H2 KZE 32 KZE H3 H3 H 0 1 N N N 163.660 147.290 163.305 3.193 -2.885 0.508 H3 KZE 33 KZE H4 H4 H 0 1 N N N 162.349 150.581 162.421 5.477 -1.672 0.659 H4 KZE 34 KZE H5 H5 H 0 1 N N N 161.862 149.636 160.974 5.461 -1.611 -1.120 H5 KZE 35 KZE H6 H6 H 0 1 N N N 163.236 150.153 164.116 1.090 -1.572 0.447 H6 KZE 36 KZE H7 H7 H 0 1 N N N 162.169 148.981 164.961 1.232 -1.427 -1.321 H7 KZE 37 KZE H8 H8 H 0 1 N N N 164.518 147.163 161.080 3.531 -0.935 1.962 H8 KZE 38 KZE H9 H9 H 0 1 N N N 162.843 147.529 160.544 3.723 0.691 1.264 H9 KZE 39 KZE H10 H10 H 0 1 N N N 164.222 148.484 159.899 2.154 -0.142 1.160 H10 KZE 40 KZE H11 H11 H 0 1 N N N 164.524 151.072 160.863 5.551 0.866 -1.035 H11 KZE 41 KZE H12 H12 H 0 1 N N N 163.040 152.080 160.773 5.568 0.804 0.744 H12 KZE 42 KZE H13 H13 H 0 1 N N N 165.177 149.299 165.342 1.006 -4.009 -1.481 H13 KZE 43 KZE H14 H14 H 0 1 N N N 162.242 147.060 166.827 -0.488 -3.714 2.367 H14 KZE 44 KZE H15 H15 H 0 1 N N N 162.501 146.717 165.082 0.637 -2.468 1.775 H15 KZE 45 KZE H16 H16 H 0 1 N N N 163.113 144.998 167.492 -1.222 -1.367 0.559 H16 KZE 46 KZE H17 H17 H 0 1 N N N 164.333 144.966 166.174 -2.348 -2.612 1.151 H17 KZE 47 KZE H18 H18 H 0 1 N N N 165.181 146.279 167.534 -0.321 -5.923 0.429 H18 KZE 48 KZE H19 H19 H 0 1 N N N 166.303 147.049 166.362 -1.834 -4.991 0.538 H19 KZE 49 KZE H20 H20 H 0 1 N N N 165.599 148.018 167.700 -1.028 -5.198 -1.036 H20 KZE 50 KZE H21 H21 H 0 1 N N N 162.080 144.653 164.567 -1.877 -1.787 3.569 H21 KZE 51 KZE H22 H22 H 0 1 N N N 162.427 141.608 167.411 -0.423 1.605 1.696 H22 KZE 52 KZE H23 H23 H 0 1 N N N 163.023 143.246 167.844 -0.396 0.054 0.825 H23 KZE 53 KZE H24 H24 H 0 1 N N N 160.223 143.551 167.974 -2.800 0.318 0.279 H24 KZE 54 KZE H25 H25 H 0 1 N N N 160.470 141.886 168.604 -2.827 1.870 1.151 H25 KZE 55 KZE H26 H26 H 0 1 N N N 161.451 144.511 169.918 -1.143 2.803 -0.581 H26 KZE 56 KZE H27 H27 H 0 1 N N N 160.563 141.458 165.716 -0.974 0.927 4.508 H27 KZE 57 KZE H28 H28 H 0 1 N N N 160.006 142.960 164.904 -2.207 1.817 3.582 H28 KZE 58 KZE H29 H29 H 0 1 N N N 161.415 142.056 164.252 -2.643 0.314 4.431 H29 KZE 59 KZE H30 H30 H 0 1 N N N 161.785 140.855 169.520 -2.367 -0.444 -2.861 H30 KZE 60 KZE H31 H31 H 0 1 N N N 162.765 140.669 171.014 -2.536 -0.516 -1.090 H31 KZE 61 KZE H32 H32 H 0 1 N N N 159.808 141.190 171.451 -4.569 0.898 -1.228 H32 KZE 62 KZE H33 H33 H 0 1 N N N 160.907 140.060 172.311 -4.400 0.969 -2.999 H33 KZE 63 KZE H34 H34 H 0 1 N N N 162.570 142.377 172.780 -0.543 1.806 -3.380 H34 KZE 64 KZE H35 H35 H 0 1 N N N 163.156 143.845 171.926 -2.239 1.928 -3.905 H35 KZE 65 KZE H36 H36 H 0 1 N N N 161.470 143.776 172.541 -1.528 3.207 -2.892 H36 KZE 66 KZE H37 H37 H 0 1 N N N 159.268 139.440 169.763 -4.755 -1.602 -3.065 H37 KZE 67 KZE H38 H38 H 0 1 N N N 162.820 137.971 171.362 -6.321 -1.036 0.734 H38 KZE 68 KZE H39 H39 H 0 1 N N N 161.617 137.747 172.677 -5.139 0.134 0.100 H39 KZE 69 KZE H41 H41 H 0 1 N N N 160.634 135.959 169.944 -6.138 -3.375 -1.044 H41 KZE 70 KZE H42 H42 H 0 1 N N N 159.012 136.731 169.926 -7.633 -2.410 -1.037 H42 KZE 71 KZE H43 H43 H 0 1 N N N 160.213 137.134 168.652 -6.793 -2.738 -2.572 H43 KZE 72 KZE H44 H44 H 0 1 N N N 162.533 153.732 158.556 8.326 1.710 -2.311 H44 KZE 73 KZE H45 H45 H 0 1 N N N 161.274 151.222 156.836 10.494 1.457 -0.030 H45 KZE 74 KZE C31 C31 C 0 1 N N N ? ? ? -7.187 0.582 -0.394 C31 KZE 75 KZE C32 C32 C 0 1 N N N ? ? ? -7.397 1.452 0.819 C32 KZE 76 KZE C33 C33 C 0 1 N N N ? ? ? -7.153 2.737 0.754 C33 KZE 77 KZE H40 H40 H 0 1 N N N ? ? ? -6.923 1.207 -1.247 H40 KZE 78 KZE H46 H46 H 0 1 N N N ? ? ? -8.105 0.037 -0.614 H46 KZE 79 KZE H47 H47 H 0 1 N N N ? ? ? -7.749 1.015 1.742 H47 KZE 80 KZE C35 C30 C 0 1 N N N ? ? ? -6.504 3.319 -0.475 C35 KZE 81 KZE C34 C34 C 0 1 N N N ? ? ? -7.522 3.634 1.908 C34 KZE 82 KZE H48 H48 H 0 1 N N N ? ? ? -6.213 2.513 -1.149 H48 KZE 83 KZE H49 H49 H 0 1 N N N ? ? ? -7.209 3.979 -0.981 H49 KZE 84 KZE H50 H50 H 0 1 N N N ? ? ? -5.620 3.887 -0.185 H50 KZE 85 KZE H51 H51 H 0 1 N N N ? ? ? -6.684 3.695 2.602 H51 KZE 86 KZE H52 H52 H 0 1 N N N ? ? ? -7.757 4.630 1.533 H52 KZE 87 KZE H53 H53 H 0 1 N N N ? ? ? -8.391 3.224 2.422 H53 KZE 88 # # 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 KZE O04 P01 DOUB N N 1 KZE O05 P01 SING N N 2 KZE P01 O03 SING N N 3 KZE P01 O02 SING N N 4 KZE O02 C11 SING N N 5 KZE C11 C08 SING N N 6 KZE C10 C06 SING N N 7 KZE C08 C06 SING N N 8 KZE C06 C07 SING N N 9 KZE C07 C09 SING N N 10 KZE C09 C12 SING N N 11 KZE C23 C18 SING N N 12 KZE C12 C13 DOUB N Z 13 KZE C17 C18 DOUB N Z 14 KZE C17 C15 SING N N 15 KZE C18 C19 SING N N 16 KZE C14 C13 SING N N 17 KZE C14 C15 SING N N 18 KZE C13 C16 SING N N 19 KZE C19 C20 SING N N 20 KZE C20 C21 SING N N 21 KZE C30 C28 SING N N 22 KZE C21 C22 DOUB N Z 23 KZE C27 C28 DOUB N Z 24 KZE C27 C25 SING N N 25 KZE C28 C29 SING N N 26 KZE C24 C22 SING N N 27 KZE C24 C25 SING N N 28 KZE C22 C26 SING N N 29 KZE C06 H1 SING N N 30 KZE C07 H2 SING N N 31 KZE C07 H3 SING N N 32 KZE C08 H4 SING N N 33 KZE C08 H5 SING N N 34 KZE C09 H6 SING N N 35 KZE C09 H7 SING N N 36 KZE C10 H8 SING N N 37 KZE C10 H9 SING N N 38 KZE C10 H10 SING N N 39 KZE C11 H11 SING N N 40 KZE C11 H12 SING N N 41 KZE C12 H13 SING N N 42 KZE C14 H14 SING N N 43 KZE C14 H15 SING N N 44 KZE C15 H16 SING N N 45 KZE C15 H17 SING N N 46 KZE C16 H18 SING N N 47 KZE C16 H19 SING N N 48 KZE C16 H20 SING N N 49 KZE C17 H21 SING N N 50 KZE C19 H22 SING N N 51 KZE C19 H23 SING N N 52 KZE C20 H24 SING N N 53 KZE C20 H25 SING N N 54 KZE C21 H26 SING N N 55 KZE C23 H27 SING N N 56 KZE C23 H28 SING N N 57 KZE C23 H29 SING N N 58 KZE C24 H30 SING N N 59 KZE C24 H31 SING N N 60 KZE C25 H32 SING N N 61 KZE C25 H33 SING N N 62 KZE C26 H34 SING N N 63 KZE C26 H35 SING N N 64 KZE C26 H36 SING N N 65 KZE C27 H37 SING N N 66 KZE C29 H38 SING N N 67 KZE C29 H39 SING N N 68 KZE C30 H41 SING N N 69 KZE C30 H42 SING N N 70 KZE C30 H43 SING N N 71 KZE O03 H44 SING N N 72 KZE O05 H45 SING N N 73 KZE C29 C31 SING N N 74 KZE C31 C32 SING N N 75 KZE C32 C33 DOUB N N 76 KZE C31 H40 SING N N 77 KZE C31 H46 SING N N 78 KZE C32 H47 SING N N 79 KZE C33 C35 SING N N 80 KZE C33 C34 SING N N 81 KZE C35 H48 SING N N 82 KZE C35 H49 SING N N 83 KZE C35 H50 SING N N 84 KZE C34 H51 SING N N 85 KZE C34 H52 SING N N 86 KZE C34 H53 SING N N 87 # # 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 KZE InChI InChI 1.03 "InChI=1S/C30H53O4P/c1-25(2)13-8-14-26(3)15-9-16-27(4)17-10-18-28(5)19-11-20-29(6)21-12-22-30(7)23-24-34-35(31,32)33/h13,15,17,19,21,30H,8-12,14,16,18,20,22-24H2,1-7H3,(H2,31,32,33)/b26-15-,27-17-,28-19-,29-21-/t30-/m1/s1" KZE InChIKey InChI 1.03 QHBZVPDZRJSJAI-IFQOQNDLSA-N KZE SMILES_CANONICAL CACTVS 3.385 "C[C@@H](CCO[P](O)(O)=O)CC\C=C(C)/CC\C=C(C)/CC\C=C(C)/CC\C=C(C)/CCC=C(C)C" KZE SMILES CACTVS 3.385 "C[CH](CCO[P](O)(O)=O)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)C" KZE SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "C[C@H](CC/C=C(/C)\CC/C=C(/C)\CC/C=C(/C)\CC/C=C(/C)\CCC=C(C)C)CCOP(=O)(O)O" KZE SMILES "OpenEye OEToolkits" 2.0.7 "CC(CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)C)CCOP(=O)(O)O" # _pdbx_chem_comp_identifier.comp_id KZE _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~{R},6~{Z},10~{Z},14~{Z},18~{Z})-3,7,11,15,19,23-hexamethyltetracosa-6,10,14,18,22-pentaenyl] dihydrogen phosphate" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site KZE "Create component" 2019-07-06 EBI KZE "Initial release" 2019-12-18 RCSB ##