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  
##
