data_IZY
# 
_chem_comp.id                                    IZY 
_chem_comp.name                                  "[(2~{S},3~{S},4~{S},5~{S},6~{R})-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl] [(3~{S},6~{Z},10~{E},14~{E})-3,7,11,15,19-pentamethylicosa-6,10,14,18-tetraenyl] hydrogen phosphate" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C31 H55 O9 P" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2022-04-22 
_chem_comp.pdbx_modified_date                    2023-01-06 
_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                        602.737 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     IZY 
_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        7ZLI 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBE 
# 
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 
IZY C10  C1  C 0 1 N N N 117.184 129.652 135.814 5.712   -0.541 -0.739 C10  IZY 1  
IZY C13  C2  C 0 1 N N N 115.860 132.467 135.883 4.954   2.348  -2.227 C13  IZY 2  
IZY C15  C3  C 0 1 N N N 118.861 134.150 137.033 5.356   4.018  0.010  C15  IZY 3  
IZY C17  C4  C 0 1 N N N 117.570 136.359 137.472 3.806   5.468  1.291  C17  IZY 4  
IZY C20  C5  C 0 1 N N N 118.991 138.434 137.082 1.991   4.560  -0.067 C20  IZY 5  
IZY C21  C6  C 0 1 N N N 118.367 139.235 135.912 0.632   4.205  0.540  C21  IZY 6  
IZY C22  C7  C 0 1 N N S 119.331 139.522 134.756 -0.018  3.091  -0.282 C22  IZY 7  
IZY C24  C8  C 0 1 N N N 120.670 140.035 135.281 -1.318  2.650  0.394  C24  IZY 8  
IZY C01  C9  C 0 1 N N N 116.581 123.348 131.804 11.341  -3.424 -0.533 C01  IZY 9  
IZY C02  C10 C 0 1 N N N 117.570 124.040 130.777 10.829  -4.730 0.019  C02  IZY 10 
IZY C03  C11 C 0 1 N N N 117.598 122.718 129.954 11.642  -5.988 -0.145 C03  IZY 11 
IZY C04  C12 C 0 1 N N N 117.788 125.310 131.206 9.677   -4.771 0.641  C04  IZY 12 
IZY C05  C13 C 0 1 N N N 117.688 126.566 132.101 8.809   -3.540 0.703  C05  IZY 13 
IZY C06  C14 C 0 1 N N N 117.753 126.197 133.605 7.426   -3.862 0.135  C06  IZY 14 
IZY C07  C15 C 0 1 N N N 118.229 127.466 134.327 6.559   -2.631 0.198  C07  IZY 15 
IZY C08  C16 C 0 1 N N N 119.762 127.538 134.125 5.805   -2.304 1.461  C08  IZY 16 
IZY C09  C17 C 0 1 N N N 117.452 128.347 134.980 6.461   -1.845 -0.846 C09  IZY 17 
IZY C11  C18 C 0 1 N N N 117.495 130.882 134.923 6.610   0.603  -1.214 C11  IZY 18 
IZY C12  C19 C 0 1 N N N 117.347 132.173 135.747 5.862   1.907  -1.108 C12  IZY 19 
IZY C14  C20 C 0 1 N N N 118.328 132.916 136.247 6.001   2.657  -0.042 C14  IZY 20 
IZY C16  C21 C 0 1 N N N 118.267 135.460 136.399 4.450   4.106  1.239  C16  IZY 21 
IZY C18  C22 C 0 1 N N N 116.447 135.508 138.122 4.513   6.610  1.974  C18  IZY 22 
IZY C19  C23 C 0 1 N N N 117.851 137.641 137.786 2.631   5.658  0.743  C19  IZY 23 
IZY C23  C24 C 0 1 N N N 119.572 138.229 133.977 -0.326  3.608  -1.689 C23  IZY 24 
IZY C25  C25 C 0 1 N N N 120.483 141.308 136.141 -1.903  1.453  -0.358 C25  IZY 25 
IZY C31  C26 C 0 1 N N S 121.126 144.764 137.418 -6.405  -1.220 0.321  C31  IZY 26 
IZY C33  C27 C 0 1 N N R 120.207 143.830 139.481 -8.413  -1.480 -0.963 C33  IZY 27 
IZY C34  C28 C 0 1 N N N 119.323 142.700 139.922 -9.325  -0.748 -1.950 C34  IZY 28 
IZY C36  C29 C 0 1 N N S 119.443 145.130 139.747 -9.216  -1.869 0.281  C36  IZY 29 
IZY C38  C30 C 0 1 N N S 119.843 146.278 138.888 -8.283  -2.548 1.289  C38  IZY 30 
IZY C40  C31 C 0 1 N N S 120.135 145.901 137.503 -7.127  -1.599 1.617  C40  IZY 31 
IZY O26  O1  O 0 1 N N N 121.756 141.819 136.457 -3.117  1.041  0.274  O26  IZY 32 
IZY O28  O2  O 0 1 N N N 123.707 143.409 135.852 -4.344  0.015  -1.679 O28  IZY 33 
IZY O29  O3  O 0 1 N N N 121.970 142.932 134.154 -3.169  -1.562 -0.095 O29  IZY 34 
IZY O30  O4  O 0 1 N N N 121.370 144.516 136.096 -5.359  -0.290 0.612  O30  IZY 35 
IZY O32  O5  O 0 1 N N N 120.538 143.576 138.080 -7.335  -0.622 -0.584 O32  IZY 36 
IZY O35  O6  O 0 1 N N N 119.957 141.505 139.540 -8.607  -0.488 -3.158 O35  IZY 37 
IZY O37  O7  O 0 1 N N N 119.691 145.493 141.115 -10.259 -2.773 -0.088 O37  IZY 38 
IZY O39  O8  O 0 1 N N N 118.717 147.208 138.851 -9.008  -2.849 2.483  O39  IZY 39 
IZY O41  O9  O 0 1 N N N 118.910 145.460 136.885 -7.639  -0.419 2.240  O41  IZY 40 
IZY P27  P1  P 0 1 N N N 122.232 143.172 135.623 -4.005  -0.194 -0.253 P27  IZY 41 
IZY H101 H1  H 0 0 N N N 116.131 129.680 136.130 4.818   -0.583 -1.362 H101 IZY 42 
IZY H102 H2  H 0 0 N N N 117.833 129.664 136.702 5.425   -0.371 0.298  H102 IZY 43 
IZY H132 H3  H 0 0 N N N 115.720 133.387 136.469 4.906   1.566  -2.985 H132 IZY 44 
IZY H133 H4  H 0 0 N N N 115.419 132.598 134.884 3.955   2.534  -1.832 H133 IZY 45 
IZY H131 H5  H 0 0 N N N 115.366 131.628 136.394 5.345   3.263  -2.672 H131 IZY 46 
IZY H152 H6  H 0 0 N N N 118.552 134.078 138.086 6.130   4.784  0.073  H152 IZY 47 
IZY H151 H7  H 0 0 N N N 119.959 134.178 136.974 4.763   4.174  -0.891 H151 IZY 48 
IZY H201 H8  H 0 0 N N N 119.747 137.735 136.694 2.634   3.680  -0.058 H201 IZY 49 
IZY H202 H9  H 0 0 N N N 119.462 139.124 137.797 1.853   4.899  -1.093 H202 IZY 50 
IZY H211 H10 H 0 0 N N N 117.517 138.660 135.516 0.770   3.866  1.567  H211 IZY 51 
IZY H212 H11 H 0 0 N N N 118.007 140.197 136.307 -0.011  5.086  0.531  H212 IZY 52 
IZY H221 H12 H 0 0 N N N 118.887 140.275 134.088 0.663   2.243  -0.348 H221 IZY 53 
IZY H241 H13 H 0 0 N N N 121.138 139.252 135.896 -1.112  2.365  1.426  H241 IZY 54 
IZY H242 H14 H 0 0 N N N 121.323 140.271 134.428 -2.032  3.473  0.380  H242 IZY 55 
IZY H012 H15 H 0 0 N N N 116.322 124.060 132.601 12.287  -3.593 -1.047 H012 IZY 56 
IZY H013 H16 H 0 0 N N N 115.666 123.037 131.279 10.614  -3.016 -1.234 H013 IZY 57 
IZY H011 H17 H 0 0 N N N 117.068 122.466 132.245 11.493  -2.719 0.285  H011 IZY 58 
IZY H031 H19 H 0 0 N N N 118.252 122.844 129.079 12.313  -6.101 0.707  H031 IZY 59 
IZY H033 H20 H 0 0 N N N 117.982 121.902 130.584 10.975  -6.848 -0.199 H033 IZY 60 
IZY H032 H21 H 0 0 N N N 116.579 122.474 129.618 12.228  -5.925 -1.062 H032 IZY 61 
IZY H2   H22 H 0 1 N N N 118.450 125.670 130.432 9.348   -5.688 1.108  H2   IZY 62 
IZY H052 H24 H 0 0 N N N 118.522 127.243 131.862 8.710   -3.218 1.740  H052 IZY 63 
IZY H051 H25 H 0 0 N N N 116.734 127.074 131.898 9.267   -2.743 0.117  H051 IZY 64 
IZY H062 H26 H 0 0 N N N 116.759 125.899 133.970 7.525   -4.184 -0.902 H062 IZY 65 
IZY H061 H27 H 0 0 N N N 118.465 125.374 133.767 6.968   -4.659 0.721  H061 IZY 66 
IZY H083 H29 H 0 0 N N N 120.157 128.434 134.626 6.455   -1.752 2.139  H083 IZY 67 
IZY H082 H30 H 0 0 N N N 120.231 126.641 134.556 4.934   -1.696 1.217  H082 IZY 68 
IZY H081 H31 H 0 0 N N N 119.988 127.589 133.050 5.480   -3.228 1.939  H081 IZY 69 
IZY H4   H32 H 0 1 N N N 116.464 127.924 134.872 6.916   -2.131 -1.782 H4   IZY 70 
IZY H112 H34 H 0 0 N N N 118.525 130.807 134.543 7.504   0.645  -0.592 H112 IZY 71 
IZY H111 H35 H 0 0 N N N 116.793 130.907 134.076 6.898   0.433  -2.252 H111 IZY 72 
IZY H6   H37 H 0 1 N N N 119.225 132.389 135.957 6.576   2.299  0.798  H6   IZY 73 
IZY H161 H39 H 0 0 N N N 119.083 136.031 135.931 3.677   3.341  1.176  H161 IZY 74 
IZY H162 H40 H 0 0 N N N 117.528 135.182 135.633 5.043   3.950  2.140  H162 IZY 75 
IZY H183 H41 H 0 0 N N N 115.929 136.106 138.886 5.138   7.135  1.251  H183 IZY 76 
IZY H181 H42 H 0 0 N N N 115.728 135.198 137.349 3.776   7.300  2.385  H181 IZY 77 
IZY H182 H43 H 0 0 N N N 116.888 134.616 138.591 5.136   6.222  2.780  H182 IZY 78 
IZY H191 H44 H 0 0 N N N 117.267 138.132 138.550 2.122   6.602  0.872  H191 IZY 79 
IZY H233 H45 H 0 0 N N N 120.263 138.425 133.144 -1.007  4.456  -1.623 H233 IZY 80 
IZY H232 H46 H 0 0 N N N 120.010 137.474 134.647 0.600   3.922  -2.171 H232 IZY 81 
IZY H231 H47 H 0 0 N N N 118.616 137.857 133.580 -0.789  2.814  -2.275 H231 IZY 82 
IZY H252 H48 H 0 0 N N N 119.911 142.058 135.575 -2.110  1.738  -1.390 H252 IZY 83 
IZY H251 H49 H 0 0 N N N 119.943 141.056 137.066 -1.189  0.630  -0.344 H251 IZY 84 
IZY H311 H50 H 0 0 N N N 122.049 145.054 137.942 -5.979  -2.115 -0.133 H311 IZY 85 
IZY H331 H51 H 0 0 N N N 121.126 143.828 140.086 -8.014  -2.379 -1.434 H331 IZY 86 
IZY H342 H52 H 0 0 N N N 119.194 142.726 141.014 -10.194 -1.368 -2.170 H342 IZY 87 
IZY H341 H53 H 0 0 N N N 118.340 142.778 139.435 -9.652  0.194  -1.512 H341 IZY 88 
IZY H361 H54 H 0 0 N N N 118.370 144.936 139.605 -9.649  -0.975 0.729  H361 IZY 89 
IZY H381 H55 H 0 0 N N N 120.720 146.775 139.329 -7.889  -3.468 0.859  H381 IZY 90 
IZY H401 H56 H 0 0 N N N 120.538 146.769 136.961 -6.428  -2.094 2.291  H401 IZY 91 
IZY H7   H57 H 0 1 N N N 122.788 142.979 133.674 -2.912  -1.763 0.815  H7   IZY 92 
IZY H351 H58 H 0 0 N N N 119.424 140.765 139.804 -9.125  -0.025 -3.831 H351 IZY 93 
IZY H371 H59 H 0 0 N N N 119.231 146.299 141.318 -10.809 -3.062 0.653  H371 IZY 94 
IZY H391 H60 H 0 0 N N N 118.941 147.955 138.309 -8.478  -3.280 3.167  H391 IZY 95 
IZY H411 H61 H 0 0 N N N 118.266 146.157 136.924 -6.960  0.230  2.471  H411 IZY 96 
# 
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 
IZY C10 C09  SING N N 1  
IZY C10 C11  SING N N 2  
IZY C13 C12  SING N N 3  
IZY C15 C14  SING N N 4  
IZY C15 C16  SING N N 5  
IZY C17 C16  SING N N 6  
IZY C17 C18  SING N N 7  
IZY C17 C19  DOUB N Z 8  
IZY C20 C21  SING N N 9  
IZY C20 C19  SING N N 10 
IZY C21 C22  SING N N 11 
IZY C22 C24  SING N N 12 
IZY C22 C23  SING N N 13 
IZY C24 C25  SING N N 14 
IZY C01 C02  SING N N 15 
IZY C02 C03  SING N N 16 
IZY C02 C04  DOUB N N 17 
IZY C04 C05  SING N N 18 
IZY C05 C06  SING N N 19 
IZY C06 C07  SING N N 20 
IZY C07 C08  SING N N 21 
IZY C07 C09  DOUB N E 22 
IZY C11 C12  SING N N 23 
IZY C12 C14  DOUB N E 24 
IZY C25 O26  SING N N 25 
IZY C31 C40  SING N N 26 
IZY C31 O30  SING N N 27 
IZY C31 O32  SING N N 28 
IZY C33 C34  SING N N 29 
IZY C33 C36  SING N N 30 
IZY C33 O32  SING N N 31 
IZY C34 O35  SING N N 32 
IZY C36 C38  SING N N 33 
IZY C36 O37  SING N N 34 
IZY C38 C40  SING N N 35 
IZY C38 O39  SING N N 36 
IZY C40 O41  SING N N 37 
IZY O26 P27  SING N N 38 
IZY O28 P27  DOUB N N 39 
IZY O29 P27  SING N N 40 
IZY O30 P27  SING N N 41 
IZY C10 H101 SING N N 42 
IZY C10 H102 SING N N 43 
IZY C13 H132 SING N N 44 
IZY C13 H133 SING N N 45 
IZY C13 H131 SING N N 46 
IZY C15 H152 SING N N 47 
IZY C15 H151 SING N N 48 
IZY C20 H201 SING N N 49 
IZY C20 H202 SING N N 50 
IZY C21 H211 SING N N 51 
IZY C21 H212 SING N N 52 
IZY C22 H221 SING N N 53 
IZY C24 H241 SING N N 54 
IZY C24 H242 SING N N 55 
IZY C01 H012 SING N N 56 
IZY C01 H013 SING N N 57 
IZY C01 H011 SING N N 58 
IZY C03 H031 SING N N 59 
IZY C03 H033 SING N N 60 
IZY C03 H032 SING N N 61 
IZY C04 H2   SING N N 62 
IZY C05 H052 SING N N 63 
IZY C05 H051 SING N N 64 
IZY C06 H062 SING N N 65 
IZY C06 H061 SING N N 66 
IZY C08 H083 SING N N 67 
IZY C08 H082 SING N N 68 
IZY C08 H081 SING N N 69 
IZY C09 H4   SING N N 70 
IZY C11 H112 SING N N 71 
IZY C11 H111 SING N N 72 
IZY C14 H6   SING N N 73 
IZY C16 H161 SING N N 74 
IZY C16 H162 SING N N 75 
IZY C18 H183 SING N N 76 
IZY C18 H181 SING N N 77 
IZY C18 H182 SING N N 78 
IZY C19 H191 SING N N 79 
IZY C23 H233 SING N N 80 
IZY C23 H232 SING N N 81 
IZY C23 H231 SING N N 82 
IZY C25 H252 SING N N 83 
IZY C25 H251 SING N N 84 
IZY C31 H311 SING N N 85 
IZY C33 H331 SING N N 86 
IZY C34 H342 SING N N 87 
IZY C34 H341 SING N N 88 
IZY C36 H361 SING N N 89 
IZY C38 H381 SING N N 90 
IZY C40 H401 SING N N 91 
IZY O29 H7   SING N N 92 
IZY O35 H351 SING N N 93 
IZY O37 H371 SING N N 94 
IZY O39 H391 SING N N 95 
IZY O41 H411 SING N N 96 
# 
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 
IZY InChI            InChI                1.06  "InChI=1S/C31H55O9P/c1-22(2)11-7-12-23(3)13-8-14-24(4)15-9-16-25(5)17-10-18-26(6)19-20-38-41(36,37)40-31-30(35)29(34)28(33)27(21-32)39-31/h11,13,15,17,26-35H,7-10,12,14,16,18-21H2,1-6H3,(H,36,37)/b23-13+,24-15+,25-17-/t26-,27+,28+,29-,30-,31-/m0/s1" 
IZY InChIKey         InChI                1.06  AGLXCEGQRIYVRV-YNCWARPRSA-N                                                                                                                                                                                                                               
IZY SMILES_CANONICAL CACTVS               3.385 "C[C@H](CCO[P](O)(=O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O)CC\C=C(C)/CC\C=C(/C)CC/C=C(C)/CCC=C(C)C"                                                                                                                                                 
IZY SMILES           CACTVS               3.385 "C[CH](CCO[P](O)(=O)O[CH]1O[CH](CO)[CH](O)[CH](O)[CH]1O)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)C"                                                                                                                                                                
IZY SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "C[C@@H](CC/C=C(/C)\CC/C=C(\C)/CC/C=C(\C)/CCC=C(C)C)CCOP(=O)(O)O[C@H]1[C@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O"                                                                                                                                               
IZY SMILES           "OpenEye OEToolkits" 2.0.7 "CC(CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)C)CCOP(=O)(O)OC1C(C(C(C(O1)CO)O)O)O"                                                                                                                                                                                  
# 
_pdbx_chem_comp_identifier.comp_id           IZY 
_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        "[(2~{S},3~{S},4~{S},5~{S},6~{R})-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl] [(3~{S},6~{Z},10~{E},14~{E})-3,7,11,15,19-pentamethylicosa-6,10,14,18-tetraenyl] hydrogen 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 
IZY "Create component"  2022-04-22 PDBE 
IZY "Modify descriptor" 2022-08-22 RCSB 
IZY "Initial release"   2023-01-11 RCSB 
# 
