data_A1H9P
# 
_chem_comp.id                                    A1H9P 
_chem_comp.name                                  "1,4a,25-trihydroxyvitamin D3" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C27 H42 O4" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         "(1S,2S,4S,6E)-6-[(2E)-2-[(1R,3aS,7aR)-7a-methyl-1-[(E,2R)-6-methyl-6-oxidanyl-hept-4-en-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                     2024-04-28 
_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                        430.620 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1H9P 
_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        9EZ1 
_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 
A1H9P C14 C1  C 0 1 N N S N N N -30.554 17.348 -4.532  -0.013 1.994  -1.201 C14 A1H9P 1  
A1H9P C6  C2  C 0 1 N N N N N N -32.046 17.390 -4.774  -1.340 1.916  -0.506 C6  A1H9P 2  
A1H9P C9  C3  C 0 1 N N N N N N -32.559 16.020 -5.127  -1.620 3.039  0.484  C9  A1H9P 3  
A1H9P C11 C4  C 0 1 N N N N N N -31.820 15.488 -6.363  -0.449 3.213  1.449  C11 A1H9P 4  
A1H9P C12 C5  C 0 1 N N N N N N -30.309 15.487 -6.148  0.897  3.277  0.709  C12 A1H9P 5  
A1H9P C18 C6  C 0 1 N N N N N N -29.988 17.867 -6.932  0.804  0.804  0.844  C18 A1H9P 6  
A1H9P C5  C7  C 0 1 N N N N N N -34.863 19.726 -5.358  -4.375 -0.082 -0.263 C5  A1H9P 7  
A1H9P C10 C8  C 0 1 N N N N N N -34.249 21.026 -5.712  -4.086 -1.163 -1.228 C10 A1H9P 8  
A1H9P C19 C9  C 0 1 N N N N N N -33.181 21.132 -6.491  -3.533 -0.912 -2.415 C19 A1H9P 9  
A1H9P C21 C10 C 0 1 N N N N N N -25.870 16.366 -5.212  3.714  1.885  1.264  C21 A1H9P 10 
A1H9P C23 C11 C 0 1 N N N N N N -25.865 17.321 -8.254  5.562  -0.113 0.072  C23 A1H9P 11 
A1H9P C25 C12 C 0 1 N N N N N N -24.458 18.027 -10.335 6.936  -2.100 0.429  C25 A1H9P 12 
A1H9P C17 C13 C 0 1 N N R N N N -28.339 16.955 -5.194  2.361  1.779  -0.834 C17 A1H9P 13 
A1H9P C7  C14 C 0 1 N N N N N N -32.768 18.517 -4.792  -2.211 0.935  -0.738 C7  A1H9P 14 
A1H9P C28 C15 C 0 1 N N N N N N -34.178 18.619 -5.031  -3.493 0.911  -0.028 C28 A1H9P 15 
A1H9P C4  C16 C 0 1 N N S N N N -36.355 19.733 -5.598  -5.714 -0.139 0.445  C4  A1H9P 16 
A1H9P C3  C17 C 0 1 N N S N N N -37.060 20.994 -5.104  -5.929 -1.568 0.955  C3  A1H9P 17 
A1H9P C2  C18 C 0 1 N N N N N N -36.443 22.228 -5.752  -5.865 -2.551 -0.214 C2  A1H9P 18 
A1H9P C1  C19 C 0 1 N N S N N N -35.001 22.253 -5.264  -4.447 -2.573 -0.803 C1  A1H9P 19 
A1H9P C16 C20 C 0 1 N N N N N N -28.304 18.340 -4.523  1.958  0.905  -2.062 C16 A1H9P 20 
A1H9P C20 C21 C 0 1 N N R N N N -27.098 16.670 -6.067  3.360  1.027  0.048  C20 A1H9P 21 
A1H9P C22 C22 C 0 1 N N N N N N -26.770 17.785 -7.090  4.628  0.733  -0.755 C22 A1H9P 22 
A1H9P C24 C23 C 0 1 N N N N N N -25.534 18.404 -9.300  6.003  -1.254 -0.398 C24 A1H9P 23 
A1H9P C26 C24 C 0 1 N N N N N N -24.223 19.141 -11.340 6.294  -3.464 0.687  C26 A1H9P 24 
A1H9P C15 C25 C 0 1 N N N N N N -29.777 18.595 -4.061  0.410  0.767  -2.012 C15 A1H9P 25 
A1H9P C27 C26 C 0 1 N N N N N N -24.811 16.734 -11.051 8.254  -2.290 -0.324 C27 A1H9P 26 
A1H9P C13 C27 C 0 1 N N R N N N -29.764 16.874 -5.779  1.061  1.999  -0.076 C13 A1H9P 27 
A1H9P O4  O1  O 0 1 N N N N N N -36.628 19.530 -6.983  -5.715 0.771  1.547  O4  A1H9P 28 
A1H9P O2  O2  O 0 1 N N N N N N -36.981 21.090 -3.672  -7.210 -1.660 1.583  O2  A1H9P 29 
A1H9P O1  O3  O 0 1 N N N N N N -34.368 23.422 -5.724  -3.523 -3.028 0.188  O1  A1H9P 30 
A1H9P O3  O4  O 0 1 N N N N N N -23.215 17.780 -9.650  7.189  -1.449 1.676  O3  A1H9P 31 
A1H9P H1  H1  H 0 1 N N N N N N -30.388 16.580 -3.762  0.052  2.898  -1.806 H1  A1H9P 32 
A1H9P H2  H2  H 0 1 N N N N N N -33.636 16.078 -5.343  -1.775 3.969  -0.064 H2  A1H9P 33 
A1H9P H3  H3  H 0 1 N N N N N N -32.391 15.338 -4.280  -2.520 2.802  1.050  H3  A1H9P 34 
A1H9P H4  H4  H 0 1 N N N N N N -32.059 16.127 -7.226  -0.587 4.133  2.017  H4  A1H9P 35 
A1H9P H5  H5  H 0 1 N N N N N N -32.154 14.460 -6.565  -0.435 2.369  2.140  H5  A1H9P 36 
A1H9P H6  H6  H 0 1 N N N N N N -30.069 14.787 -5.334  0.902  4.125  0.024  H6  A1H9P 37 
A1H9P H7  H7  H 0 1 N N N N N N -29.821 15.152 -7.075  1.710  3.376  1.427  H7  A1H9P 38 
A1H9P H8  H8  H 0 1 N N N N N N -29.592 18.853 -6.649  -0.206 0.869  1.249  H8  A1H9P 39 
A1H9P H9  H9  H 0 1 N N N N N N -29.468 17.507 -7.832  0.909  -0.120 0.277  H9  A1H9P 40 
A1H9P H10 H10 H 0 1 N N N N N N -31.065 17.951 -7.140  1.525  0.813  1.661  H10 A1H9P 41 
A1H9P H11 H11 H 0 1 N N N N N N -32.841 22.106 -6.812  -3.286 0.103  -2.691 H11 A1H9P 42 
A1H9P H12 H12 H 0 1 N N N N N N -32.651 20.245 -6.805  -3.333 -1.722 -3.100 H12 A1H9P 43 
A1H9P H13 H13 H 0 1 N N N N N N -26.113 15.573 -4.489  4.425  1.350  1.892  H13 A1H9P 44 
A1H9P H14 H14 H 0 1 N N N N N N -25.046 16.031 -5.860  4.158  2.823  0.930  H14 A1H9P 45 
A1H9P H15 H15 H 0 1 N N N N N N -25.566 17.274 -4.671  2.810  2.095  1.836  H15 A1H9P 46 
A1H9P H16 H16 H 0 1 N N N N N N -25.491 16.310 -8.329  5.867  0.221  1.053  H16 A1H9P 47 
A1H9P H17 H17 H 0 1 N N N N N N -28.307 16.221 -4.375  2.788  2.725  -1.166 H17 A1H9P 48 
A1H9P H18 H18 H 0 1 N N N N N N -32.237 19.439 -4.609  -1.973 0.158  -1.448 H18 A1H9P 49 
A1H9P H19 H19 H 0 1 N N N N N N -34.750 17.708 -4.938  -3.731 1.689  0.682  H19 A1H9P 50 
A1H9P H20 H20 H 0 1 N N N N N N -36.778 18.887 -5.036  -6.510 0.126  -0.251 H20 A1H9P 51 
A1H9P H21 H21 H 0 1 N N N N N N -38.116 20.938 -5.408  -5.153 -1.815 1.679  H21 A1H9P 52 
A1H9P H22 H22 H 0 1 N N N N N N -36.974 23.137 -5.434  -6.128 -3.550 0.134  H22 A1H9P 53 
A1H9P H23 H23 H 0 1 N N N N N N -36.478 22.147 -6.848  -6.571 -2.239 -0.983 H23 A1H9P 54 
A1H9P H24 H24 H 0 1 N N N N N N -35.019 22.258 -4.164  -4.416 -3.236 -1.667 H24 A1H9P 55 
A1H9P H25 H25 H 0 1 N N N N N N -27.622 18.336 -3.660  2.260  1.398  -2.987 H25 A1H9P 56 
A1H9P H26 H26 H 0 1 N N N N N N -27.983 19.110 -5.240  2.424  -0.078 -1.991 H26 A1H9P 57 
A1H9P H27 H27 H 0 1 N N N N N N -27.319 15.762 -6.647  2.916  0.089  0.382  H27 A1H9P 58 
A1H9P H28 H28 H 0 1 N N N N N N -26.260 18.603 -6.559  5.121  1.670  -1.013 H28 A1H9P 59 
A1H9P H29 H29 H 0 1 N N N N N N -27.715 18.156 -7.513  4.365  0.197  -1.667 H29 A1H9P 60 
A1H9P H30 H30 H 0 1 N N N N N N -26.025 19.366 -9.306  5.697  -1.588 -1.379 H30 A1H9P 61 
A1H9P H31 H31 H 0 1 N N N N N N -23.969 20.069 -10.807 5.355  -3.329 1.223  H31 A1H9P 62 
A1H9P H32 H32 H 0 1 N N N N N N -23.394 18.863 -12.008 6.101  -3.961 -0.264 H32 A1H9P 63 
A1H9P H33 H33 H 0 1 N N N N N N -25.136 19.298 -11.934 6.969  -4.076 1.285  H33 A1H9P 64 
A1H9P H34 H34 H 0 1 N N N N N N -30.180 19.504 -4.532  0.121  -0.152 -1.502 H34 A1H9P 65 
A1H9P H35 H35 H 0 1 N N N N N N -29.829 18.695 -2.967  -0.014 0.802  -3.016 H35 A1H9P 66 
A1H9P H36 H36 H 0 1 N N N N N N -24.978 15.938 -10.310 8.929  -2.902 0.275  H36 A1H9P 67 
A1H9P H37 H37 H 0 1 N N N N N N -25.726 16.881 -11.644 8.061  -2.786 -1.275 H37 A1H9P 68 
A1H9P H38 H38 H 0 1 N N N N N N -23.985 16.447 -11.718 8.712  -1.318 -0.507 H38 A1H9P 69 
A1H9P H39 H39 H 0 1 N N N N N N -37.567 19.536 -7.125  -5.566 1.692  1.296  H39 A1H9P 70 
A1H9P H40 H40 H 0 1 N N N N N N -37.368 20.316 -3.280  -7.415 -2.539 1.931  H40 A1H9P 71 
A1H9P H41 H41 H 0 1 N N N N N N -33.468 23.437 -5.419  -2.603 -3.049 -0.112 H41 A1H9P 72 
A1H9P H42 H42 H 0 1 N N N N N N -23.336 17.085 -9.014  7.784  -1.939 2.261  H42 A1H9P 73 
# 
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 
A1H9P C26 C25 SING N N 1  
A1H9P C27 C25 SING N N 2  
A1H9P C25 O3  SING N N 3  
A1H9P C25 C24 SING N N 4  
A1H9P C24 C23 DOUB N E 5  
A1H9P C23 C22 SING N N 6  
A1H9P C22 C20 SING N N 7  
A1H9P O4  C4  SING N N 8  
A1H9P C18 C13 SING N N 9  
A1H9P C19 C10 DOUB N N 10 
A1H9P C11 C12 SING N N 11 
A1H9P C11 C9  SING N N 12 
A1H9P C12 C13 SING N N 13 
A1H9P C20 C21 SING N N 14 
A1H9P C20 C17 SING N N 15 
A1H9P C13 C17 SING N N 16 
A1H9P C13 C14 SING N N 17 
A1H9P C2  C1  SING N N 18 
A1H9P C2  C3  SING N N 19 
A1H9P O1  C1  SING N N 20 
A1H9P C10 C5  SING N N 21 
A1H9P C10 C1  SING N N 22 
A1H9P C4  C5  SING N N 23 
A1H9P C4  C3  SING N N 24 
A1H9P C5  C28 DOUB N E 25 
A1H9P C17 C16 SING N N 26 
A1H9P C9  C6  SING N N 27 
A1H9P C3  O2  SING N N 28 
A1H9P C28 C7  SING N N 29 
A1H9P C7  C6  DOUB N E 30 
A1H9P C6  C14 SING N N 31 
A1H9P C14 C15 SING N N 32 
A1H9P C16 C15 SING N N 33 
A1H9P C14 H1  SING N N 34 
A1H9P C9  H2  SING N N 35 
A1H9P C9  H3  SING N N 36 
A1H9P C11 H4  SING N N 37 
A1H9P C11 H5  SING N N 38 
A1H9P C12 H6  SING N N 39 
A1H9P C12 H7  SING N N 40 
A1H9P C18 H8  SING N N 41 
A1H9P C18 H9  SING N N 42 
A1H9P C18 H10 SING N N 43 
A1H9P C19 H11 SING N N 44 
A1H9P C19 H12 SING N N 45 
A1H9P C21 H13 SING N N 46 
A1H9P C21 H14 SING N N 47 
A1H9P C21 H15 SING N N 48 
A1H9P C23 H16 SING N N 49 
A1H9P C17 H17 SING N N 50 
A1H9P C7  H18 SING N N 51 
A1H9P C28 H19 SING N N 52 
A1H9P C4  H20 SING N N 53 
A1H9P C3  H21 SING N N 54 
A1H9P C2  H22 SING N N 55 
A1H9P C2  H23 SING N N 56 
A1H9P C1  H24 SING N N 57 
A1H9P C16 H25 SING N N 58 
A1H9P C16 H26 SING N N 59 
A1H9P C20 H27 SING N N 60 
A1H9P C22 H28 SING N N 61 
A1H9P C22 H29 SING N N 62 
A1H9P C24 H30 SING N N 63 
A1H9P C26 H31 SING N N 64 
A1H9P C26 H32 SING N N 65 
A1H9P C26 H33 SING N N 66 
A1H9P C15 H34 SING N N 67 
A1H9P C15 H35 SING N N 68 
A1H9P C27 H36 SING N N 69 
A1H9P C27 H37 SING N N 70 
A1H9P C27 H38 SING N N 71 
A1H9P O4  H39 SING N N 72 
A1H9P O2  H40 SING N N 73 
A1H9P O1  H41 SING N N 74 
A1H9P O3  H42 SING N N 75 
# 
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 
A1H9P InChI            InChI                1.06  "InChI=1S/C27H42O4/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/h6,10-11,14,17,21-25,28-31H,2,7-9,12-13,15-16H2,1,3-5H3/b14-6+,19-10+,20-11+/t17-,21-,22+,23+,24+,25+,27-/m1/s1" 
A1H9P InChIKey         InChI                1.06  XJSWZYAFAWQLMY-QGBWYHTPSA-N                                                                                                                                                                                                       
A1H9P SMILES_CANONICAL CACTVS               3.385 "C[C@H](C/C=C/C(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"                                                                                                                                       
A1H9P SMILES           CACTVS               3.385 "C[CH](CC=CC(C)(C)O)[CH]1CC[CH]2C(CCC[C]12C)=CC=C3[CH](O)[CH](O)C[CH](O)C3=C"                                                                                                                                                     
A1H9P SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "C[C@H](C/C=C/C(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"                                                                                                                                   
A1H9P SMILES           "OpenEye OEToolkits" 2.0.7 "CC(CC=CC(C)(C)O)C1CCC2C1(CCCC2=CC=C3C(C(CC(C3=C)O)O)O)C"                                                                                                                                                                         
# 
_pdbx_chem_comp_identifier.comp_id           A1H9P 
_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~{S},2~{S},4~{S},6~{E})-6-[(2~{E})-2-[(1~{R},3~{a}~{S},7~{a}~{R})-7~{a}-methyl-1-[(~{E},2~{R})-6-methyl-6-oxidanyl-hept-4-en-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 
A1H9P "Create component" 2024-04-28 PDBE 
A1H9P "Initial release"  2024-06-19 RCSB 
# 
_pdbx_chem_comp_synonyms.ordinal      1 
_pdbx_chem_comp_synonyms.comp_id      A1H9P 
_pdbx_chem_comp_synonyms.name         "(1S,2S,4S,6E)-6-[(2E)-2-[(1R,3aS,7aR)-7a-methyl-1-[(E,2R)-6-methyl-6-oxidanyl-hept-4-en-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         ? 
# 
