data_A1H72
# 
_chem_comp.id                                    A1H72 
_chem_comp.name                                  "1,4b,25-trihydroxyvitamin D3" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C27 H44 O4" 
_chem_comp.mon_nstd_parent_comp_id               A1H72 
_chem_comp.pdbx_synonyms                         "(1R,2S,4S,6E)-6-[(2E)-2-[(1R,3aS,7aR)-7a-methyl-1-[(2R)-6-methyl-6-oxidanyl-heptan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-5-methylidene-cyclohexane-1,2,4-triol" 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-04-10 
_chem_comp.pdbx_modified_date                    2024-06-14 
_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                        432.636 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1H72 
_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        9EZ2 
_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 
A1H72 C14  C1  C 0 1 N N S N N N -30.500 17.446 -4.589  -0.072 1.836  -1.153 C14  A1H72 1  
A1H72 C6   C2  C 0 1 N N N N N N -31.986 17.494 -4.873  -1.397 1.845  -0.450 C6   A1H72 2  
A1H72 C9   C3  C 0 1 N N N N N N -32.503 16.122 -5.211  -1.625 3.020  0.490  C9   A1H72 3  
A1H72 C11  C4  C 0 1 N N N N N N -31.726 15.525 -6.396  -0.443 3.187  1.444  C11  A1H72 4  
A1H72 C12  C5  C 0 1 N N N N N N -30.218 15.546 -6.150  0.901  3.162  0.696  C12  A1H72 5  
A1H72 C18  C6  C 0 1 N N N N N N -29.920 17.909 -6.995  0.705  0.704  0.939  C18  A1H72 6  
A1H72 C5   C7  C 0 1 N N N N N N -34.737 19.845 -5.597  -4.512 -0.012 -0.109 C5   A1H72 7  
A1H72 C10  C8  C 0 1 N N N N N N -34.067 21.127 -5.929  -4.273 -1.146 -1.027 C10  A1H72 8  
A1H72 C19  C9  C 0 1 N N N N N N -32.979 21.237 -6.675  -3.717 -0.969 -2.225 C19  A1H72 9  
A1H72 C21  C10 C 0 1 N N N N N N -25.804 16.367 -5.264  3.660  1.679  1.302  C21  A1H72 10 
A1H72 C23  C11 C 0 1 N N N N N N -25.602 17.492 -8.114  5.430  -0.458 0.205  C23  A1H72 11 
A1H72 C25  C12 C 0 1 N N N N N N -24.379 18.123 -10.325 7.597  -1.700 0.284  C25  A1H72 12 
A1H72 C17  C13 C 0 1 N N R N N N -28.267 17.049 -5.219  2.293  1.538  -0.785 C17  A1H72 13 
A1H72 C7   C14 C 0 1 N N N N N N -32.692 18.628 -4.934  -2.310 0.892  -0.635 C7   A1H72 14 
A1H72 C28  C15 C 0 1 N N N N N N -34.086 18.738 -5.215  -3.588 0.952  0.079  C28  A1H72 15 
A1H72 C4   C16 C 0 1 N N R N N N -36.221 19.842 -5.878  -5.848 0.018  0.605  C4   A1H72 16 
A1H72 C3   C17 C 0 1 N N S N N N -36.941 21.084 -5.363  -6.120 -1.377 1.178  C3   A1H72 17 
A1H72 C2   C18 C 0 1 N N N N N N -36.248 22.341 -5.874  -6.103 -2.412 0.053  C2   A1H72 18 
A1H72 C1   C19 C 0 1 N N S N N N -34.797 22.341 -5.411  -4.690 -2.519 -0.539 C1   A1H72 19 
A1H72 C16  C20 C 0 1 N N N N N N -28.247 18.433 -4.540  1.847  0.630  -1.972 C16  A1H72 20 
A1H72 C20  C21 C 0 1 N N R N N N -27.023 16.764 -6.093  3.264  0.784  0.126  C20  A1H72 21 
A1H72 C22  C22 C 0 1 N N N N N N -26.655 17.897 -7.075  4.515  0.402  -0.668 C22  A1H72 22 
A1H72 C24  C23 C 0 1 N N N N N N -25.449 18.483 -9.282  6.681  -0.840 -0.589 C24  A1H72 23 
A1H72 C26  C24 C 0 1 N N N N N N -24.711 16.823 -11.037 8.902  -1.978 -0.464 C26  A1H72 24 
A1H72 C15  C25 C 0 1 N N N N N N -29.727 18.695 -4.115  0.295  0.558  -1.911 C15  A1H72 25 
A1H72 C27  C26 C 0 1 N N N N N N -24.169 19.246 -11.328 7.904  -0.959 1.587  C27  A1H72 26 
A1H72 C13  C27 C 0 1 N N R N N N -29.689 16.949 -5.814  1.007  1.846  -0.033 C13  A1H72 27 
A1H72 O4   O1  O 0 1 N N N N N N -36.809 18.658 -5.365  -6.881 0.368  -0.318 O4   A1H72 28 
A1H72 O2   O2  O 0 1 N N N N N N -36.944 21.082 -3.931  -7.400 -1.388 1.814  O2   A1H72 29 
A1H72 O1   O3  O 0 1 N N N N N N -34.166 23.538 -5.840  -3.781 -2.969 0.467  O1   A1H72 30 
A1H72 O3   O4  O 0 1 N N N N N N -23.133 17.907 -9.636  6.946  -2.937 0.582  O3   A1H72 31 
A1H72 H141 H1  H 0 0 N N N N N N -30.359 16.687 -3.806  0.028  2.710  -1.797 H141 A1H72 32 
A1H72 H91  H2  H 0 1 N N N N N N -33.568 16.193 -5.477  -1.744 3.931  -0.096 H91  A1H72 33 
A1H72 H92  H3  H 0 1 N N N N N N -32.386 15.466 -4.336  -2.531 2.846  1.070  H92  A1H72 34 
A1H72 H111 H4  H 0 0 N N N N N N -31.948 16.111 -7.300  -0.539 4.136  1.971  H111 A1H72 35 
A1H72 H112 H5  H 0 0 N N N N N N -32.048 14.484 -6.546  -0.460 2.374  2.170  H112 A1H72 36 
A1H72 H121 H6  H 0 0 N N N N N N -29.990 14.874 -5.310  0.938  3.979  -0.025 H121 A1H72 37 
A1H72 H122 H7  H 0 0 N N N N N N -29.709 15.186 -7.056  1.721  3.258  1.407  H122 A1H72 38 
A1H72 H181 H8  H 0 0 N N N N N N -29.536 18.907 -6.737  -0.299 0.828  1.345  H181 A1H72 39 
A1H72 H182 H9  H 0 0 N N N N N N -29.392 17.531 -7.883  0.769  -0.248 0.413  H182 A1H72 40 
A1H72 H183 H10 H 0 0 N N N N N N -30.997 17.975 -7.209  1.430  0.718  1.753  H183 A1H72 41 
A1H72 H191 H11 H 0 0 N N N N N N -32.593 22.214 -6.927  -3.429 0.021  -2.547 H191 A1H72 42 
A1H72 H192 H12 H 0 0 N N N N N N -32.477 20.350 -7.032  -3.554 -1.816 -2.875 H192 A1H72 43 
A1H72 H211 H13 H 0 0 N N N N N N -26.079 15.560 -4.569  4.141  2.582  0.925  H211 A1H72 44 
A1H72 H212 H14 H 0 0 N N N N N N -25.004 16.018 -5.933  2.769  1.952  1.867  H212 A1H72 45 
A1H72 H213 H15 H 0 0 N N N N N N -25.450 17.238 -4.692  4.352  1.142  1.950  H213 A1H72 46 
A1H72 H231 H16 H 0 0 N N N N N N -25.885 16.513 -8.528  5.721  0.105  1.092  H231 A1H72 47 
A1H72 H232 H17 H 0 0 N N N N N N -24.631 17.407 -7.605  4.901  -1.362 0.506  H232 A1H72 48 
A1H72 H171 H18 H 0 0 N N N N N N -28.232 16.314 -4.402  2.757  2.451  -1.160 H171 A1H72 49 
A1H72 H71  H19 H 0 1 N N N N N N -32.156 19.548 -4.753  -2.108 0.075  -1.312 H71  A1H72 50 
A1H72 H61  H20 H 0 1 N N N N N N -34.676 17.839 -5.109  -3.790 1.770  0.756  H61  A1H72 51 
A1H72 H41  H21 H 0 1 N N N N N N -36.340 19.836 -6.972  -5.816 0.748  1.414  H41  A1H72 52 
A1H72 H31  H22 H 0 1 N N N N N N -37.974 21.073 -5.740  -5.351 -1.625 1.909  H31  A1H72 53 
A1H72 H21  H23 H 0 1 N N N N N N -36.760 23.230 -5.477  -6.405 -3.383 0.445  H21  A1H72 54 
A1H72 H22  H24 H 0 1 N N N N N N -36.283 22.358 -6.973  -6.800 -2.104 -0.727 H22  A1H72 55 
A1H72 H11  H25 H 0 1 N N N N N N -34.792 22.301 -4.312  -4.692 -3.220 -1.373 H11  A1H72 56 
A1H72 H161 H26 H 0 0 N N N N N N -27.588 18.422 -3.659  2.164  1.069  -2.918 H161 A1H72 57 
A1H72 H162 H27 H 0 0 N N N N N N -27.905 19.205 -5.245  2.272  -0.368 -1.860 H162 A1H72 58 
A1H72 H201 H28 H 0 0 N N N N N N -27.276 15.891 -6.712  2.783  -0.118 0.502  H201 A1H72 59 
A1H72 H221 H29 H 0 0 N N N N N N -26.263 18.746 -6.495  5.044  1.306  -0.969 H221 A1H72 60 
A1H72 H222 H30 H 0 0 N N N N N N -27.567 18.206 -7.607  4.225  -0.161 -1.555 H222 A1H72 61 
A1H72 H241 H31 H 0 0 N N N N N N -25.193 19.466 -8.860  6.391  -1.403 -1.476 H241 A1H72 62 
A1H72 H242 H32 H 0 0 N N N N N N -26.417 18.548 -9.800  7.211  0.064  -0.890 H242 A1H72 63 
A1H72 H261 H33 H 0 0 N N N N N N -24.859 16.025 -10.294 8.683  -2.507 -1.392 H261 A1H72 64 
A1H72 H262 H34 H 0 0 N N N N N N -25.632 16.952 -11.625 9.398  -1.035 -0.692 H262 A1H72 65 
A1H72 H263 H35 H 0 0 N N N N N N -23.883 16.551 -11.708 9.554  -2.591 0.158  H263 A1H72 66 
A1H72 H151 H36 H 0 0 N N N N N N -30.116 19.600 -4.604  -0.030 -0.324 -1.360 H151 A1H72 67 
A1H72 H152 H37 H 0 0 N N N N N N -29.803 18.806 -3.023  -0.132 0.568  -2.913 H152 A1H72 68 
A1H72 H271 H38 H 0 0 N N N N N N -23.930 20.177 -10.793 8.556  -1.571 2.209  H271 A1H72 69 
A1H72 H272 H39 H 0 0 N N N N N N -23.338 18.986 -12.000 8.400  -0.015 1.359  H272 A1H72 70 
A1H72 H273 H40 H 0 0 N N N N N N -25.087 19.388 -11.917 6.974  -0.761 2.120  H273 A1H72 71 
A1H72 H39  H41 H 0 1 N N N N N N -37.742 18.663 -5.545  -6.761 1.235  -0.732 H39  A1H72 72 
A1H72 HO2  H42 H 0 1 N N N N N N -37.393 21.857 -3.614  -7.640 -2.241 2.201  HO2  A1H72 73 
A1H72 HO1  H43 H 0 1 N N N N N N -34.643 24.287 -5.502  -2.865 -3.042 0.165  HO1  A1H72 74 
A1H72 HO3  H44 H 0 1 N N N N N N -23.238 17.208 -9.002  7.470  -3.534 1.134  HO3  A1H72 75 
# 
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 
A1H72 C27 C25  SING N N 1  
A1H72 C26 C25  SING N N 2  
A1H72 C25 O3   SING N N 3  
A1H72 C25 C24  SING N N 4  
A1H72 C24 C23  SING N N 5  
A1H72 C23 C22  SING N N 6  
A1H72 C22 C20  SING N N 7  
A1H72 C18 C13  SING N N 8  
A1H72 C19 C10  DOUB N N 9  
A1H72 C11 C12  SING N N 10 
A1H72 C11 C9   SING N N 11 
A1H72 C12 C13  SING N N 12 
A1H72 C20 C21  SING N N 13 
A1H72 C20 C17  SING N N 14 
A1H72 C10 C5   SING N N 15 
A1H72 C10 C1   SING N N 16 
A1H72 C4  C5   SING N N 17 
A1H72 C4  O4   SING N N 18 
A1H72 C4  C3   SING N N 19 
A1H72 C2  C1   SING N N 20 
A1H72 C2  C3   SING N N 21 
A1H72 O1  C1   SING N N 22 
A1H72 C13 C17  SING N N 23 
A1H72 C13 C14  SING N N 24 
A1H72 C5  C28  DOUB N E 25 
A1H72 C3  O2   SING N N 26 
A1H72 C17 C16  SING N N 27 
A1H72 C28 C7   SING N N 28 
A1H72 C9  C6   SING N N 29 
A1H72 C7  C6   DOUB N E 30 
A1H72 C6  C14  SING N N 31 
A1H72 C14 C15  SING N N 32 
A1H72 C16 C15  SING N N 33 
A1H72 C14 H141 SING N N 34 
A1H72 C9  H91  SING N N 35 
A1H72 C9  H92  SING N N 36 
A1H72 C11 H111 SING N N 37 
A1H72 C11 H112 SING N N 38 
A1H72 C12 H121 SING N N 39 
A1H72 C12 H122 SING N N 40 
A1H72 C18 H181 SING N N 41 
A1H72 C18 H182 SING N N 42 
A1H72 C18 H183 SING N N 43 
A1H72 C19 H191 SING N N 44 
A1H72 C19 H192 SING N N 45 
A1H72 C21 H211 SING N N 46 
A1H72 C21 H212 SING N N 47 
A1H72 C21 H213 SING N N 48 
A1H72 C23 H231 SING N N 49 
A1H72 C23 H232 SING N N 50 
A1H72 C17 H171 SING N N 51 
A1H72 C7  H71  SING N N 52 
A1H72 C28 H61  SING N N 53 
A1H72 C4  H41  SING N N 54 
A1H72 C3  H31  SING N N 55 
A1H72 C2  H21  SING N N 56 
A1H72 C2  H22  SING N N 57 
A1H72 C1  H11  SING N N 58 
A1H72 C16 H161 SING N N 59 
A1H72 C16 H162 SING N N 60 
A1H72 C20 H201 SING N N 61 
A1H72 C22 H221 SING N N 62 
A1H72 C22 H222 SING N N 63 
A1H72 C24 H241 SING N N 64 
A1H72 C24 H242 SING N N 65 
A1H72 C26 H261 SING N N 66 
A1H72 C26 H262 SING N N 67 
A1H72 C26 H263 SING N N 68 
A1H72 C15 H151 SING N N 69 
A1H72 C15 H152 SING N N 70 
A1H72 C27 H271 SING N N 71 
A1H72 C27 H272 SING N N 72 
A1H72 C27 H273 SING N N 73 
A1H72 O4  H39  SING N N 74 
A1H72 O2  HO2  SING N N 75 
A1H72 O1  HO1  SING N N 76 
A1H72 O3  HO3  SING N N 77 
# 
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 
A1H72 InChI            InChI                1.06  "InChI=1S/C27H44O4/c1-17(8-6-14-26(3,4)31)21-12-13-22-19(9-7-15-27(21,22)5)10-11-20-18(2)23(28)16-24(29)25(20)30/h10-11,17,21-25,28-31H,2,6-9,12-16H2,1,3-5H3/b19-10+,20-11+/t17-,21-,22+,23+,24+,25-,27-/m1/s1" 
A1H72 InChIKey         InChI                1.06  PYBFQKUAPVFDQB-ABENJQMPSA-N                                                                                                                                                                                      
A1H72 SMILES_CANONICAL CACTVS               3.385 "C[C@H](CCCC(C)(C)O)[C@H]1CC[C@H]2\C(CCC[C@]12C)=C\C=C/3[C@@H](O)[C@@H](O)C[C@H](O)C/3=C"                                                                                                                        
A1H72 SMILES           CACTVS               3.385 "C[CH](CCCC(C)(C)O)[CH]1CC[CH]2C(CCC[C]12C)=CC=C3[CH](O)[CH](O)C[CH](O)C3=C"                                                                                                                                     
A1H72 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "C[C@H](CCCC(C)(C)O)[C@H]1CC[C@@H]\2[C@@]1(CCC/C2=C\C=C/3\[C@H]([C@H](C[C@@H](C3=C)O)O)O)C"                                                                                                                      
A1H72 SMILES           "OpenEye OEToolkits" 2.0.7 "CC(CCCC(C)(C)O)C1CCC2C1(CCCC2=CC=C3C(C(CC(C3=C)O)O)O)C"                                                                                                                                                         
# 
_pdbx_chem_comp_identifier.comp_id           A1H72 
_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        "(1~{R},2~{S},4~{S},6~{E})-6-[(2~{E})-2-[(1~{R},3~{a}~{S},7~{a}~{R})-7~{a}-methyl-1-[(2~{R})-6-methyl-6-oxidanyl-heptan-2-yl]-2,3,3~{a},5,6,7-hexahydro-1~{H}-inden-4-ylidene]ethylidene]-5-methylidene-cyclohexane-1,2,4-triol" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1H72 "Create component"              2024-04-10 PDBE 
A1H72 "Modify aromatic_flag"          2024-04-27 PDBE 
A1H72 "Other modification"            2024-04-28 PDBE 
A1H72 "Modify model coordinates code" 2024-04-28 PDBE 
A1H72 "Initial release"               2024-06-19 RCSB 
# 
_pdbx_chem_comp_synonyms.ordinal      1 
_pdbx_chem_comp_synonyms.comp_id      A1H72 
_pdbx_chem_comp_synonyms.name         "(1R,2S,4S,6E)-6-[(2E)-2-[(1R,3aS,7aR)-7a-methyl-1-[(2R)-6-methyl-6-oxidanyl-heptan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-5-methylidene-cyclohexane-1,2,4-triol" 
_pdbx_chem_comp_synonyms.provenance   PDB 
_pdbx_chem_comp_synonyms.type         ? 
# 
