data_A1CE1
# 
_chem_comp.id                                    A1CE1 
_chem_comp.name                                  24S-hydroxycholesterol 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C27 H46 O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2025-06-03 
_chem_comp.pdbx_modified_date                    2025-11-03 
_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                        402.653 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1CE1 
_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        9OOQ 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  RCSB 
_chem_comp.pdbx_pcm                              ? 
# 
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 
A1CE1 O1  O1  O 0 1 N N N N N N 184.659 169.115 206.106 6.643  1.365  -0.094 O1  A1CE1 1  
A1CE1 C4  C1  C 0 1 N N S N N N 185.722 168.287 206.575 6.573  -0.034 0.186  C4  A1CE1 2  
A1CE1 C2  C2  C 0 1 N N N N N N 186.370 169.013 207.754 7.654  -0.768 -0.610 C2  A1CE1 3  
A1CE1 C1  C3  C 0 1 N N N N N N 187.144 170.221 207.263 7.508  -0.435 -2.096 C1  A1CE1 4  
A1CE1 C3  C4  C 0 1 N N N N N N 185.335 169.438 208.782 9.035  -0.326 -0.122 C3  A1CE1 5  
A1CE1 C10 C5  C 0 1 N N N N N N 184.711 167.151 201.702 1.752  1.805  0.805  C10 A1CE1 6  
A1CE1 C11 C6  C 0 1 N N N N N N 184.247 166.966 200.243 0.365  2.237  0.255  C11 A1CE1 7  
A1CE1 C12 C7  C 0 1 N N S N N N 185.534 166.618 199.492 -0.571 1.148  0.793  C12 A1CE1 8  
A1CE1 C13 C8  C 0 1 N N S N N N 185.561 166.747 197.972 -1.872 0.961  0.032  C13 A1CE1 9  
A1CE1 C14 C9  C 0 1 N N N N N N 184.539 165.809 197.335 -2.728 2.225  0.164  C14 A1CE1 10 
A1CE1 C15 C10 C 0 1 N N N N N N 184.740 165.669 195.861 -4.078 1.972  -0.443 C15 A1CE1 11 
A1CE1 C16 C11 C 0 1 N N N N N N 185.833 166.033 195.206 -4.606 0.787  -0.526 C16 A1CE1 12 
A1CE1 C17 C12 C 0 1 N N N N N N 185.924 165.876 193.702 -5.984 0.656  -1.152 C17 A1CE1 13 
A1CE1 C18 C13 C 0 1 N N S N N N 187.175 165.118 193.286 -6.878 -0.136 -0.193 C18 A1CE1 14 
A1CE1 C19 C14 C 0 1 N N N N N N 188.404 165.773 193.865 -6.215 -1.475 0.132  C19 A1CE1 15 
A1CE1 C20 C15 C 0 1 N N N N N N 188.314 165.866 195.378 -4.898 -1.232 0.873  C20 A1CE1 16 
A1CE1 C21 C16 C 0 1 N N R N N N 187.065 166.613 195.894 -3.937 -0.463 -0.038 C21 A1CE1 17 
A1CE1 C22 C17 C 0 1 N N N N N N 187.161 168.106 195.525 -3.626 -1.343 -1.251 C22 A1CE1 18 
A1CE1 C23 C18 C 0 1 N N S N N N 186.960 166.407 197.429 -2.617 -0.217 0.674  C23 A1CE1 19 
A1CE1 C24 C19 C 0 1 N N N N N N 188.077 167.124 198.202 -1.796 -1.504 0.697  C24 A1CE1 20 
A1CE1 C25 C20 C 0 1 N N N N N N 187.979 166.917 199.715 -0.417 -1.288 1.339  C25 A1CE1 21 
A1CE1 C26 C21 C 0 1 N N R N N N 186.628 167.388 200.257 0.278  -0.133 0.575  C26 A1CE1 22 
A1CE1 C27 C22 C 0 1 N N N N N N 186.472 168.917 200.116 0.326  -0.479 -0.914 C27 A1CE1 23 
A1CE1 C5  C23 C 0 1 N N N N N N 186.674 168.104 205.408 5.195  -0.566 -0.215 C5  A1CE1 24 
A1CE1 C6  C24 C 0 1 N N N N N N 186.084 167.441 204.174 4.124  0.077  0.668  C6  A1CE1 25 
A1CE1 C7  C25 C 0 1 N N R N N N 186.945 167.597 202.909 2.746  -0.455 0.267  C7  A1CE1 26 
A1CE1 C8  C26 C 0 1 N N N N N N 188.350 167.042 203.164 2.671  -1.953 0.567  C8  A1CE1 27 
A1CE1 C9  C27 C 0 1 N N R N N N 186.252 166.946 201.699 1.665  0.280  1.063  C9  A1CE1 28 
A1CE1 O2  O2  O 0 1 N N N N N N 187.274 165.044 191.857 -8.147 -0.369 -0.807 O2  A1CE1 29 
A1CE1 H1  H1  H 0 1 N N N N N N 184.035 169.257 206.808 6.511  1.587  -1.026 H1  A1CE1 30 
A1CE1 H2  H2  H 0 1 N N N N N N 185.345 167.308 206.906 6.731  -0.200 1.251  H2  A1CE1 31 
A1CE1 H3  H3  H 0 1 N N N N N N 187.076 168.322 208.238 7.545  -1.843 -0.466 H3  A1CE1 32 
A1CE1 H4  H4  H 0 1 N N N N N N 187.605 170.735 208.119 8.278  -0.958 -2.663 H4  A1CE1 33 
A1CE1 H5  H5  H 0 1 N N N N N N 187.929 169.894 206.565 6.524  -0.750 -2.444 H5  A1CE1 34 
A1CE1 H6  H6  H 0 1 N N N N N N 186.459 170.910 206.748 7.618  0.640  -2.240 H6  A1CE1 35 
A1CE1 H7  H7  H 0 1 N N N N N N 185.835 169.956 209.614 9.139  -0.563 0.937  H7  A1CE1 36 
A1CE1 H8  H8  H 0 1 N N N N N N 184.608 170.117 208.312 9.805  -0.849 -0.688 H8  A1CE1 37 
A1CE1 H9  H9  H 0 1 N N N N N N 184.812 168.549 209.165 9.145  0.749  -0.266 H9  A1CE1 38 
A1CE1 H10 H10 H 0 1 N N N N N N 184.462 168.162 202.056 2.528  2.016  0.070  H10 A1CE1 39 
A1CE1 H11 H11 H 0 1 N N N N N N 184.229 166.406 202.352 1.965  2.330  1.736  H11 A1CE1 40 
A1CE1 H12 H12 H 0 1 N N N N N N 183.804 167.894 199.852 0.083  3.215  0.645  H12 A1CE1 41 
A1CE1 H13 H13 H 0 1 N N N N N N 183.515 166.149 200.165 0.368  2.243  -0.835 H13 A1CE1 42 
A1CE1 H14 H14 H 0 1 N N N N N N 185.721 165.555 199.703 -0.761 1.303  1.855  H14 A1CE1 43 
A1CE1 H15 H15 H 0 1 N N N N N N 185.316 167.783 197.696 -1.668 0.752  -1.018 H15 A1CE1 44 
A1CE1 H16 H16 H 0 1 N N N N N N 183.530 166.208 197.518 -2.845 2.477  1.218  H16 A1CE1 45 
A1CE1 H17 H17 H 0 1 N N N N N N 184.631 164.817 197.801 -2.243 3.050  -0.356 H17 A1CE1 46 
A1CE1 H18 H18 H 0 1 N N N N N N 183.934 165.239 195.286 -4.635 2.813  -0.828 H18 A1CE1 47 
A1CE1 H19 H19 H 0 1 N N N N N N 185.943 166.874 193.241 -6.409 1.647  -1.315 H19 A1CE1 48 
A1CE1 H20 H20 H 0 1 N N N N N N 185.040 165.325 193.348 -5.907 0.129  -2.103 H20 A1CE1 49 
A1CE1 H21 H21 H 0 1 N N N N N N 187.106 164.099 193.695 -7.018 0.433  0.726  H21 A1CE1 50 
A1CE1 H22 H22 H 0 1 N N N N N N 189.289 165.179 193.594 -6.881 -2.066 0.761  H22 A1CE1 51 
A1CE1 H23 H23 H 0 1 N N N N N N 188.501 166.786 193.448 -6.016 -2.016 -0.793 H23 A1CE1 52 
A1CE1 H24 H24 H 0 1 N N N N N N 188.298 164.845 195.786 -5.090 -0.649 1.774  H24 A1CE1 53 
A1CE1 H25 H25 H 0 1 N N N N N N 189.207 166.393 195.745 -4.453 -2.189 1.147  H25 A1CE1 54 
A1CE1 H26 H26 H 0 1 N N N N N N 188.044 168.548 196.010 -2.859 -0.863 -1.860 H26 A1CE1 55 
A1CE1 H27 H27 H 0 1 N N N N N N 187.253 168.209 194.434 -3.266 -2.314 -0.912 H27 A1CE1 56 
A1CE1 H28 H28 H 0 1 N N N N N N 186.255 168.627 195.867 -4.530 -1.476 -1.844 H28 A1CE1 57 
A1CE1 H29 H29 H 0 1 N N N N N N 187.105 165.331 197.604 -2.830 0.063  1.705  H29 A1CE1 58 
A1CE1 H30 H30 H 0 1 N N N N N N 189.047 166.738 197.857 -2.337 -2.261 1.264  H30 A1CE1 59 
A1CE1 H31 H31 H 0 1 N N N N N N 188.015 168.202 197.990 -1.660 -1.857 -0.325 H31 A1CE1 60 
A1CE1 H32 H32 H 0 1 N N N N N N 188.101 165.847 199.938 -0.535 -0.977 2.377  H32 A1CE1 61 
A1CE1 H33 H33 H 0 1 N N N N N N 188.780 167.488 200.207 0.164  -2.209 1.290  H33 A1CE1 62 
A1CE1 H34 H34 H 0 1 N N N N N N 187.273 169.421 200.677 0.771  0.350  -1.465 H34 A1CE1 63 
A1CE1 H35 H35 H 0 1 N N N N N N 186.537 169.196 199.054 0.926  -1.377 -1.060 H35 A1CE1 64 
A1CE1 H36 H36 H 0 1 N N N N N N 185.495 169.224 200.516 -0.687 -0.655 -1.279 H36 A1CE1 65 
A1CE1 H37 H37 H 0 1 N N N N N N 187.517 167.487 205.753 5.001  -0.322 -1.259 H37 A1CE1 66 
A1CE1 H38 H38 H 0 1 N N N N N N 187.043 169.098 205.114 5.172  -1.648 -0.085 H38 A1CE1 67 
A1CE1 H39 H39 H 0 1 N N N N N N 185.098 167.888 203.979 4.318  -0.167 1.712  H39 A1CE1 68 
A1CE1 H40 H40 H 0 1 N N N N N N 185.965 166.367 204.381 4.148  1.159  0.537  H40 A1CE1 69 
A1CE1 H41 H41 H 0 1 N N N N N N 187.041 168.673 202.700 2.589  -0.289 -0.799 H41 A1CE1 70 
A1CE1 H42 H42 H 0 1 N N N N N N 188.790 167.545 204.038 1.717  -2.346 0.218  H42 A1CE1 71 
A1CE1 H43 H43 H 0 1 N N N N N N 188.288 165.961 203.356 3.485  -2.467 0.055  H43 A1CE1 72 
A1CE1 H44 H44 H 0 1 N N N N N N 188.981 167.222 202.281 2.759  -2.113 1.641  H44 A1CE1 73 
A1CE1 H45 H45 H 0 1 N N N N N N 186.434 165.863 201.763 1.770  0.068  2.127  H45 A1CE1 74 
A1CE1 H46 H46 H 0 1 N N N N N N 188.060 164.568 191.618 -8.625 0.438  -1.041 H46 A1CE1 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 
A1CE1 O2  C18 SING N N 1  
A1CE1 C18 C17 SING N N 2  
A1CE1 C18 C19 SING N N 3  
A1CE1 C17 C16 SING N N 4  
A1CE1 C19 C20 SING N N 5  
A1CE1 C16 C15 DOUB N N 6  
A1CE1 C16 C21 SING N N 7  
A1CE1 C20 C21 SING N N 8  
A1CE1 C22 C21 SING N N 9  
A1CE1 C15 C14 SING N N 10 
A1CE1 C21 C23 SING N N 11 
A1CE1 C14 C13 SING N N 12 
A1CE1 C23 C13 SING N N 13 
A1CE1 C23 C24 SING N N 14 
A1CE1 C13 C12 SING N N 15 
A1CE1 C24 C25 SING N N 16 
A1CE1 C12 C11 SING N N 17 
A1CE1 C12 C26 SING N N 18 
A1CE1 C25 C26 SING N N 19 
A1CE1 C27 C26 SING N N 20 
A1CE1 C11 C10 SING N N 21 
A1CE1 C26 C9  SING N N 22 
A1CE1 C9  C10 SING N N 23 
A1CE1 C9  C7  SING N N 24 
A1CE1 C7  C8  SING N N 25 
A1CE1 C7  C6  SING N N 26 
A1CE1 C6  C5  SING N N 27 
A1CE1 C5  C4  SING N N 28 
A1CE1 O1  C4  SING N N 29 
A1CE1 C4  C2  SING N N 30 
A1CE1 C1  C2  SING N N 31 
A1CE1 C2  C3  SING N N 32 
A1CE1 O1  H1  SING N N 33 
A1CE1 C4  H2  SING N N 34 
A1CE1 C2  H3  SING N N 35 
A1CE1 C1  H4  SING N N 36 
A1CE1 C1  H5  SING N N 37 
A1CE1 C1  H6  SING N N 38 
A1CE1 C3  H7  SING N N 39 
A1CE1 C3  H8  SING N N 40 
A1CE1 C3  H9  SING N N 41 
A1CE1 C10 H10 SING N N 42 
A1CE1 C10 H11 SING N N 43 
A1CE1 C11 H12 SING N N 44 
A1CE1 C11 H13 SING N N 45 
A1CE1 C12 H14 SING N N 46 
A1CE1 C13 H15 SING N N 47 
A1CE1 C14 H16 SING N N 48 
A1CE1 C14 H17 SING N N 49 
A1CE1 C15 H18 SING N N 50 
A1CE1 C17 H19 SING N N 51 
A1CE1 C17 H20 SING N N 52 
A1CE1 C18 H21 SING N N 53 
A1CE1 C19 H22 SING N N 54 
A1CE1 C19 H23 SING N N 55 
A1CE1 C20 H24 SING N N 56 
A1CE1 C20 H25 SING N N 57 
A1CE1 C22 H26 SING N N 58 
A1CE1 C22 H27 SING N N 59 
A1CE1 C22 H28 SING N N 60 
A1CE1 C23 H29 SING N N 61 
A1CE1 C24 H30 SING N N 62 
A1CE1 C24 H31 SING N N 63 
A1CE1 C25 H32 SING N N 64 
A1CE1 C25 H33 SING N N 65 
A1CE1 C27 H34 SING N N 66 
A1CE1 C27 H35 SING N N 67 
A1CE1 C27 H36 SING N N 68 
A1CE1 C5  H37 SING N N 69 
A1CE1 C5  H38 SING N N 70 
A1CE1 C6  H39 SING N N 71 
A1CE1 C6  H40 SING N N 72 
A1CE1 C7  H41 SING N N 73 
A1CE1 C8  H42 SING N N 74 
A1CE1 C8  H43 SING N N 75 
A1CE1 C8  H44 SING N N 76 
A1CE1 C9  H45 SING N N 77 
A1CE1 O2  H46 SING N N 78 
# 
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 
A1CE1 SMILES           ACDLabs              14.52   "CC(C)C(O)CCC(C)C1CCC2C3CC=C4CC(O)CCC4(C)C3CCC12C"                                                                                                                                             
A1CE1 InChI            InChI                1.06    "InChI=1S/C27H46O2/c1-17(2)25(29)11-6-18(3)22-9-10-23-21-8-7-19-16-20(28)12-14-26(19,4)24(21)13-15-27(22,23)5/h7,17-18,20-25,28-29H,6,8-16H2,1-5H3/t18-,20+,21+,22-,23+,24+,25+,26+,27-/m1/s1" 
A1CE1 InChIKey         InChI                1.06    IOWMKBFJCNLRTC-XWXSNNQWSA-N                                                                                                                                                                    
A1CE1 SMILES_CANONICAL CACTVS               3.385   "CC(C)[C@@H](O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C"                                                                                                       
A1CE1 SMILES           CACTVS               3.385   "CC(C)[CH](O)CC[CH](C)[CH]1CC[CH]2[CH]3CC=C4C[CH](O)CC[C]4(C)[CH]3CC[C]12C"                                                                                                                    
A1CE1 SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "C[C@H](CC[C@@H](C(C)C)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)O)C)C"                                                                                                    
A1CE1 SMILES           "OpenEye OEToolkits" 3.1.0.0 "CC(C)C(CCC(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)O)C)C)O"                                                                                                                                           
# 
loop_
_pdbx_chem_comp_identifier.comp_id 
_pdbx_chem_comp_identifier.type 
_pdbx_chem_comp_identifier.program 
_pdbx_chem_comp_identifier.program_version 
_pdbx_chem_comp_identifier.identifier 
A1CE1 "SYSTEMATIC NAME" ACDLabs              14.52   "(10xi,13xi,24S)-14beta,17alpha-cholest-5-ene-3beta,24-diol"                                                                                                                                      
A1CE1 "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "(3~{S},8~{S},9~{S},10~{R},13~{R},14~{S},17~{R})-10,13-dimethyl-17-[(2~{R},5~{S})-6-methyl-5-oxidanyl-heptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1~{H}-cyclopenta[a]phenanthren-3-ol" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1CE1 "Create component" 2025-06-03 RCSB 
A1CE1 "Initial release"  2025-10-29 RCSB 
A1CE1 "Modify name"      2025-11-03 RCSB 
# 
