data_A1H1O
# 
_chem_comp.id                                    A1H1O 
_chem_comp.name                                  "(1R,5S,9S,16R,20R,24S,28S,35R)-22-(Dihydroxyphosphoryloxy)tridecacyclo[22.14.1.15,20.19,16.128,35.02,23.04,21.06,19.08,17.010,15.025,38.027,36.029,34]dotetraconta-2(23),3,6,8(17),10,12,14,18,21,25,27(36),29,31,33,37-pentadecaen-3-ol" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C42 H31 O5 P" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-01-03 
_chem_comp.pdbx_modified_date                    2024-05-03 
_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                        646.666 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1H1O 
_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        8RKR 
_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.pdbx_n_terminal_atom_flag 
_chem_comp_atom.pdbx_backbone_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 
A1H1O OAC O1  O 0 1 N N N N N N -35.474 -35.188 -27.794 -1.826 -4.944 1.451  OAC A1H1O 1  
A1H1O PAB P1  P 0 1 N N N N N N -35.714 -33.696 -28.402 -0.416 -4.387 1.992  PAB A1H1O 2  
A1H1O OAD O2  O 0 1 N N N N N N -36.622 -32.812 -27.361 -0.335 -4.591 3.588  OAD A1H1O 3  
A1H1O OAA O3  O 0 1 N N N N N N -34.448 -32.886 -28.674 0.689  -5.127 1.344  OAA A1H1O 4  
A1H1O OAE O4  O 0 1 N N N N N N -36.425 -34.027 -29.716 -0.289 -2.820 1.645  OAE A1H1O 5  
A1H1O CAF C1  C 0 1 Y N N N N N -36.738 -33.183 -30.823 -0.238 -2.552 0.313  CAF A1H1O 6  
A1H1O CAG C2  C 0 1 Y N N N N N -37.953 -32.432 -30.930 -1.401 -2.324 -0.398 CAG A1H1O 7  
A1H1O CBK C3  C 0 1 N N R N N N -39.168 -32.313 -30.122 -2.881 -2.379 -0.016 CBK A1H1O 8  
A1H1O CBJ C4  C 0 1 N N N N N N -40.215 -32.216 -31.161 -3.474 -2.943 -1.367 CBJ A1H1O 9  
A1H1O CBL C5  C 0 1 Y N N N N N -39.185 -30.965 -29.507 -3.378 -0.937 -0.116 CBL A1H1O 10 
A1H1O CBM C6  C 0 1 Y N N N N N -38.904 -30.507 -28.269 -3.855 -0.045 0.818  CBM A1H1O 11 
A1H1O CBN C7  C 0 1 Y N N N N N -38.988 -29.124 -28.044 -4.282 1.198  0.406  CBN A1H1O 12 
A1H1O CBT C8  C 0 1 N N R N N N -38.731 -28.284 -26.866 -4.892 2.388  1.150  CBT A1H1O 13 
A1H1O CBS C9  C 0 1 N N N N N N -39.717 -27.160 -27.027 -5.891 2.905  0.044  CBS A1H1O 14 
A1H1O CBU C10 C 0 1 Y N N N N N -37.475 -27.536 -27.095 -3.814 3.472  1.079  CBU A1H1O 15 
A1H1O CBV C11 C 0 1 Y N N N N N -36.176 -27.619 -26.603 -3.027 4.073  2.031  CBV A1H1O 16 
A1H1O CBW C12 C 0 1 Y N N N N N -35.154 -26.759 -27.082 -2.122 5.051  1.653  CBW A1H1O 17 
A1H1O CBX C13 C 0 1 Y N N N N N -35.479 -25.910 -28.129 -2.012 5.418  0.325  CBX A1H1O 18 
A1H1O CBY C14 C 0 1 Y N N N N N -36.809 -25.892 -28.625 -2.806 4.810  -0.634 CBY A1H1O 19 
A1H1O CBZ C15 C 0 1 Y N N N N N -37.765 -26.700 -28.117 -3.705 3.842  -0.256 CBZ A1H1O 20 
A1H1O CBR C16 C 0 1 N N S N N N -39.168 -26.922 -28.421 -4.748 2.985  -1.041 CBR A1H1O 21 
A1H1O CBO C17 C 0 1 Y N N N N N -39.255 -28.275 -29.069 -4.199 1.560  -0.933 CBO A1H1O 22 
A1H1O CBP C18 C 0 1 Y N N N N N -39.510 -28.783 -30.304 -3.693 0.679  -1.863 CBP A1H1O 23 
A1H1O CBQ C19 C 0 1 Y N N N N N -39.437 -30.142 -30.527 -3.305 -0.578 -1.457 CBQ A1H1O 24 
A1H1O CBI C20 C 0 1 N N S N N N -39.563 -31.021 -31.714 -2.787 -1.801 -2.215 CBI A1H1O 25 
A1H1O CAH C21 C 0 1 Y N N N N N -38.213 -31.617 -31.999 -1.344 -1.981 -1.743 CAH A1H1O 26 
A1H1O CAI C22 C 0 1 Y N N N N N -37.263 -31.456 -32.965 -0.125 -1.883 -2.386 CAI A1H1O 27 
A1H1O OAJ O5  O 0 1 N N N N N N -37.477 -30.605 -33.992 -0.066 -1.508 -3.692 OAJ A1H1O 28 
A1H1O CAO C23 C 0 1 Y N N N N N -36.072 -32.163 -32.857 1.033  -2.174 -1.691 CAO A1H1O 29 
A1H1O CAP C24 C 0 1 Y N N N N N -35.809 -32.979 -31.812 0.978  -2.499 -0.342 CAP A1H1O 30 
A1H1O CAQ C25 C 0 1 N N S N N N -34.435 -33.482 -32.089 2.409  -2.805 0.099  CAQ A1H1O 31 
A1H1O CAR C26 C 0 1 N N N N N N -34.508 -33.692 -33.500 2.934  -3.508 -1.215 CAR A1H1O 32 
A1H1O CAS C27 C 0 1 N N R N N N -34.878 -32.217 -33.691 2.499  -2.279 -2.113 CAS A1H1O 33 
A1H1O CAT C28 C 0 1 Y N N N N N -33.717 -31.568 -33.061 3.218  -1.158 -1.363 CAT A1H1O 34 
A1H1O CAY C29 C 0 1 Y N N N N N -33.449 -32.400 -32.037 3.160  -1.478 -0.014 CAY A1H1O 35 
A1H1O CAX C30 C 0 1 Y N N N N N -32.414 -32.140 -31.177 3.741  -0.648 0.919  CAX A1H1O 36 
A1H1O CAW C31 C 0 1 Y N N N N N -31.654 -31.032 -31.401 4.406  0.481  0.495  CAW A1H1O 37 
A1H1O CAZ C32 C 0 1 N N S N N N -30.530 -30.441 -30.675 5.179  1.573  1.238  CAZ A1H1O 38 
A1H1O CBA C33 C 0 1 N N N N N N -29.705 -29.880 -31.820 6.317  1.853  0.181  CBA A1H1O 39 
A1H1O CBH C34 C 0 1 Y N N N N N -30.982 -29.220 -30.041 4.337  2.836  1.044  CBH A1H1O 40 
A1H1O CBG C35 C 0 1 Y N N N N N -31.166 -28.877 -28.744 3.617  3.622  1.910  CBG A1H1O 41 
A1H1O CBF C36 C 0 1 Y N N N N N -31.638 -27.586 -28.474 2.945  4.734  1.428  CBF A1H1O 42 
A1H1O CBE C37 C 0 1 Y N N N N N -31.926 -26.732 -29.513 2.999  5.048  0.083  CBE A1H1O 43 
A1H1O CBD C38 C 0 1 Y N N N N N -31.732 -27.116 -30.824 3.724  4.252  -0.789 CBD A1H1O 44 
A1H1O CBC C39 C 0 1 Y N N N N N -31.207 -28.344 -31.059 4.392  3.152  -0.308 CBC A1H1O 45 
A1H1O CBB C40 C 0 1 N N R N N N -30.942 -29.093 -32.287 5.271  2.092  -0.976 CBB A1H1O 46 
A1H1O CAV C41 C 0 1 Y N N N N N -31.935 -30.172 -32.418 4.463  0.797  -0.857 CAV A1H1O 47 
A1H1O CAU C42 C 0 1 Y N N N N N -32.980 -30.445 -33.284 3.858  -0.013 -1.781 CAU A1H1O 48 
A1H1O H1  H1  H 0 1 N N N N N N -34.542 -35.343 -27.693 -2.596 -4.504 1.834  H1  A1H1O 49 
A1H1O H2  H2  H 0 1 N N N N N N -36.171 -32.001 -27.156 -0.405 -5.513 3.870  H2  A1H1O 50 
A1H1O H3  H3  H 0 1 N N N N N N -39.320 -33.134 -29.406 -3.123 -2.912 0.903  H3  A1H1O 51 
A1H1O H4  H4  H 0 1 N N N N N N -41.225 -32.033 -30.764 -3.096 -3.935 -1.612 H4  A1H1O 52 
A1H1O H5  H5  H 0 1 N N N N N N -40.242 -33.072 -31.851 -4.563 -2.897 -1.400 H5  A1H1O 53 
A1H1O H6  H6  H 0 1 N N N N N N -38.623 -31.184 -27.476 -3.893 -0.316 1.863  H6  A1H1O 54 
A1H1O H7  H7  H 0 1 N N N N N N -38.789 -28.806 -25.900 -5.310 2.182  2.136  H7  A1H1O 55 
A1H1O H8  H8  H 0 1 N N N N N N -39.567 -26.322 -26.331 -6.658 2.173  -0.206 H8  A1H1O 56 
A1H1O H9  H9  H 0 1 N N N N N N -40.771 -27.474 -27.002 -6.314 3.881  0.283  H9  A1H1O 57 
A1H1O H10 H10 H 0 1 N N N N N N -35.942 -28.350 -25.844 -3.113 3.785  3.068  H10 A1H1O 58 
A1H1O H11 H11 H 0 1 N N N N N N -34.165 -26.765 -26.649 -1.502 5.528  2.397  H11 A1H1O 59 
A1H1O H12 H12 H 0 1 N N N N N N -34.727 -25.268 -28.563 -1.306 6.182  0.034  H12 A1H1O 60 
A1H1O H13 H13 H 0 1 N N N N N N -37.063 -25.216 -29.428 -2.719 5.096  -1.672 H13 A1H1O 61 
A1H1O H14 H14 H 0 1 N N N N N N -39.668 -26.114 -28.975 -5.029 3.347  -2.029 H14 A1H1O 62 
A1H1O H15 H15 H 0 1 N N N N N N -39.771 -28.119 -31.115 -3.604 0.970  -2.899 H15 A1H1O 63 
A1H1O H16 H16 H 0 1 N N N N N N -40.062 -30.568 -32.583 -2.962 -1.814 -3.291 H16 A1H1O 64 
A1H1O H17 H17 H 0 1 N N N N N N -38.338 -30.213 -33.905 -0.115 -2.246 -4.315 H17 A1H1O 65 
A1H1O H18 H18 H 0 1 N N N N N N -34.161 -34.371 -31.502 2.520  -3.345 1.039  H18 A1H1O 66 
A1H1O H19 H19 H 0 1 N N N N N N -35.293 -34.397 -33.810 4.013  -3.662 -1.207 H19 A1H1O 67 
A1H1O H20 H20 H 0 1 N N N N N N -33.552 -33.980 -33.963 2.388  -4.421 -1.450 H20 A1H1O 68 
A1H1O H21 H21 H 0 1 N N N N N N -35.039 -31.939 -34.743 2.702  -2.355 -3.182 H21 A1H1O 69 
A1H1O H22 H22 H 0 1 N N N N N N -32.207 -32.796 -30.344 3.674  -0.879 1.971  H22 A1H1O 70 
A1H1O H23 H23 H 0 1 N N N N N N -29.980 -31.135 -30.023 5.484  1.343  2.259  H23 A1H1O 71 
A1H1O H24 H24 H 0 1 N N N N N N -29.351 -30.636 -32.537 6.897  2.746  0.414  H24 A1H1O 72 
A1H1O H25 H25 H 0 1 N N N N N N -28.860 -29.251 -31.504 6.951  0.984  0.004  H25 A1H1O 73 
A1H1O H26 H26 H 0 1 N N N N N N -30.956 -29.574 -27.946 3.574  3.375  2.961  H26 A1H1O 74 
A1H1O H27 H27 H 0 1 N N N N N N -31.775 -27.262 -27.453 2.379  5.356  2.104  H27 A1H1O 75 
A1H1O H28 H28 H 0 1 N N N N N N -32.310 -25.745 -29.299 2.475  5.916  -0.289 H28 A1H1O 76 
A1H1O H29 H29 H 0 1 N N N N N N -31.991 -26.457 -31.640 3.763  4.495  -1.841 H29 A1H1O 77 
A1H1O H30 H30 H 0 1 N N N N N N -30.779 -28.486 -33.190 5.670  2.340  -1.959 H30 A1H1O 78 
A1H1O H31 H31 H 0 1 N N N N N N -33.204 -29.787 -34.111 3.882  0.248  -2.828 H31 A1H1O 79 
# 
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 
A1H1O OAJ CAI SING N N 1  
A1H1O CAS CAR SING N N 2  
A1H1O CAS CAT SING N N 3  
A1H1O CAS CAO SING N N 4  
A1H1O CAR CAQ SING N N 5  
A1H1O CAU CAT DOUB Y N 6  
A1H1O CAU CAV SING Y N 7  
A1H1O CAT CAY SING Y N 8  
A1H1O CAI CAO DOUB Y N 9  
A1H1O CAI CAH SING Y N 10 
A1H1O CAO CAP SING Y N 11 
A1H1O CAV CBB SING N N 12 
A1H1O CAV CAW DOUB Y N 13 
A1H1O CBB CBA SING N N 14 
A1H1O CBB CBC SING N N 15 
A1H1O CAQ CAY SING N N 16 
A1H1O CAQ CAP SING N N 17 
A1H1O CAY CAX DOUB Y N 18 
A1H1O CAH CBI SING N N 19 
A1H1O CAH CAG DOUB Y N 20 
A1H1O CBA CAZ SING N N 21 
A1H1O CAP CAF DOUB Y N 22 
A1H1O CBI CBJ SING N N 23 
A1H1O CBI CBQ SING N N 24 
A1H1O CAW CAX SING Y N 25 
A1H1O CAW CAZ SING N N 26 
A1H1O CBJ CBK SING N N 27 
A1H1O CBC CBD DOUB Y N 28 
A1H1O CBC CBH SING Y N 29 
A1H1O CAG CAF SING Y N 30 
A1H1O CAG CBK SING N N 31 
A1H1O CBD CBE SING Y N 32 
A1H1O CAF OAE SING N N 33 
A1H1O CAZ CBH SING N N 34 
A1H1O CBQ CBP DOUB Y N 35 
A1H1O CBQ CBL SING Y N 36 
A1H1O CBP CBO SING Y N 37 
A1H1O CBK CBL SING N N 38 
A1H1O CBH CBG DOUB Y N 39 
A1H1O OAE PAB SING N N 40 
A1H1O CBE CBF DOUB Y N 41 
A1H1O CBL CBM DOUB Y N 42 
A1H1O CBO CBR SING N N 43 
A1H1O CBO CBN DOUB Y N 44 
A1H1O CBG CBF SING Y N 45 
A1H1O OAA PAB DOUB N N 46 
A1H1O CBY CBX DOUB Y N 47 
A1H1O CBY CBZ SING Y N 48 
A1H1O CBR CBZ SING N N 49 
A1H1O CBR CBS SING N N 50 
A1H1O PAB OAC SING N N 51 
A1H1O PAB OAD SING N N 52 
A1H1O CBM CBN SING Y N 53 
A1H1O CBX CBW SING Y N 54 
A1H1O CBZ CBU DOUB Y N 55 
A1H1O CBN CBT SING N N 56 
A1H1O CBU CBT SING N N 57 
A1H1O CBU CBV SING Y N 58 
A1H1O CBW CBV DOUB Y N 59 
A1H1O CBS CBT SING N N 60 
A1H1O OAC H1  SING N N 61 
A1H1O OAD H2  SING N N 62 
A1H1O CBK H3  SING N N 63 
A1H1O CBJ H4  SING N N 64 
A1H1O CBJ H5  SING N N 65 
A1H1O CBM H6  SING N N 66 
A1H1O CBT H7  SING N N 67 
A1H1O CBS H8  SING N N 68 
A1H1O CBS H9  SING N N 69 
A1H1O CBV H10 SING N N 70 
A1H1O CBW H11 SING N N 71 
A1H1O CBX H12 SING N N 72 
A1H1O CBY H13 SING N N 73 
A1H1O CBR H14 SING N N 74 
A1H1O CBP H15 SING N N 75 
A1H1O CBI H16 SING N N 76 
A1H1O OAJ H17 SING N N 77 
A1H1O CAQ H18 SING N N 78 
A1H1O CAR H19 SING N N 79 
A1H1O CAR H20 SING N N 80 
A1H1O CAS H21 SING N N 81 
A1H1O CAX H22 SING N N 82 
A1H1O CAZ H23 SING N N 83 
A1H1O CBA H24 SING N N 84 
A1H1O CBA H25 SING N N 85 
A1H1O CBG H26 SING N N 86 
A1H1O CBF H27 SING N N 87 
A1H1O CBE H28 SING N N 88 
A1H1O CBD H29 SING N N 89 
A1H1O CBB H30 SING N N 90 
A1H1O CAU H31 SING N N 91 
# 
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 
A1H1O InChI            InChI                1.06  "InChI=1S/C42H31O5P/c43-41-37-33-15-35(31-13-27-23-9-21(25(27)11-29(31)33)17-5-1-3-7-19(17)23)39(37)42(47-48(44,45)46)40-36-16-34(38(40)41)30-12-26-22-10-24(28(26)14-32(30)36)20-8-4-2-6-18(20)22/h1-8,11-14,21-24,33-36,43H,9-10,15-16H2,(H2,44,45,46)/t21-,22+,23+,24-,33-,34+,35+,36-" 
A1H1O InChIKey         InChI                1.06  HFERXAIYEUEWDE-FCODNRGNSA-N                                                                                                                                                                                                                                                                
A1H1O SMILES_CANONICAL CACTVS               3.385 "Oc1c2[C@H]3C[C@H](c4cc5[C@@H]6C[C@@H](c7ccccc67)c5cc34)c2c(O[P](O)(O)=O)c8[C@H]9C[C@H](c%10cc%11[C@@H]%12C[C@@H](c%13ccccc%12%13)c%11cc9%10)c18"                                                                                                                                          
A1H1O SMILES           CACTVS               3.385 "Oc1c2[CH]3C[CH](c4cc5[CH]6C[CH](c7ccccc67)c5cc34)c2c(O[P](O)(O)=O)c8[CH]9C[CH](c%10cc%11[CH]%12C[CH](c%13ccccc%12%13)c%11cc9%10)c18"                                                                                                                                                      
A1H1O SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1ccc2c(c1)[C@H]3C[C@@H]2c4c3cc5c(c4)[C@@H]6C[C@H]5c7c6c(c8c(c7O)[C@H]9C[C@@H]8c1c9cc2c(c1)[C@@H]1C[C@H]2c2c1cccc2)OP(=O)(O)O"                                                                                                                                                            
A1H1O SMILES           "OpenEye OEToolkits" 2.0.7 "c1ccc2c(c1)C3CC2c4c3cc5c(c4)C6CC5c7c6c(c8c(c7O)C9CC8c1c9cc2c(c1)C1CC2c2c1cccc2)OP(=O)(O)O"                                                                                                                                                                                                
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1H1O "Create component" 2024-01-03 PDBE 
A1H1O "Initial release"  2024-05-08 RCSB 
# 
