data_A1LXL
# 
_chem_comp.id                                    A1LXL 
_chem_comp.name                                  Beta-Sitosterol 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C29 H50 O" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         "(3S,8S,9S,10R,13R,14S,17R)-17-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol" 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-02-02 
_chem_comp.pdbx_modified_date                    2024-11-18 
_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                        414.707 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1LXL 
_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        8XQW 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBJ 
_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 
A1LXL C15 C1  C 0 1 N N S N N N 269.250 244.362 149.342 2.794  0.088  0.693  C15 A1LXL 1  
A1LXL C14 C2  C 0 1 N N N N N N 268.437 243.338 150.152 1.904  1.318  0.850  C14 A1LXL 2  
A1LXL C13 C3  C 0 1 N N N N N N 266.837 243.322 149.706 0.524  0.953  1.418  C13 A1LXL 3  
A1LXL C12 C4  C 0 1 N N R N N N 266.217 244.563 149.579 -0.092 -0.065 0.477  C12 A1LXL 4  
A1LXL C11 C5  C 0 1 N N S N N N 267.156 245.655 148.926 0.792  -1.339 0.543  C11 A1LXL 5  
A1LXL C01 C6  C 0 1 N N N N N N 260.436 244.039 151.816 -8.075 -0.719 1.581  C01 A1LXL 6  
A1LXL C02 C7  C 0 1 N N N N N N 260.349 243.386 150.434 -6.751 -0.013 1.283  C02 A1LXL 7  
A1LXL C03 C8  C 0 1 N N R N N N 261.276 242.179 150.441 -6.361 -0.256 -0.177 C03 A1LXL 8  
A1LXL C04 C9  C 0 1 N N N N N N 262.212 242.273 149.256 -4.986 0.357  -0.447 C04 A1LXL 9  
A1LXL C05 C10 C 0 1 N N N N N N 263.556 242.969 149.691 -3.929 -0.377 0.382  C05 A1LXL 10 
A1LXL C06 C11 C 0 1 N N R N N N 263.577 244.535 149.161 -2.554 0.236  0.112  C06 A1LXL 11 
A1LXL C07 C12 C 0 1 N N N N N N 263.050 245.469 150.353 -2.531 1.681  0.616  C07 A1LXL 12 
A1LXL C08 C13 C 0 1 N N R N N N 264.835 244.790 148.645 -1.482 -0.575 0.843  C08 A1LXL 13 
A1LXL C09 C14 C 0 1 N N N N N N 264.925 246.435 148.154 -1.513 -2.051 0.373  C09 A1LXL 14 
A1LXL C10 C15 C 0 1 N N N N N N 266.251 246.994 148.835 -0.089 -2.366 -0.178 C10 A1LXL 15 
A1LXL C16 C16 C 0 1 N N S N N N 268.587 245.715 149.460 2.110  -1.010 -0.133 C16 A1LXL 16 
A1LXL C17 C17 C 0 1 N N N N N N 269.369 246.932 148.619 3.014  -2.248 -0.124 C17 A1LXL 17 
A1LXL C18 C18 C 0 1 N N N N N N 270.755 246.521 148.172 4.373  -1.871 -0.639 C18 A1LXL 18 
A1LXL C19 C19 C 0 1 N N N N N N 271.527 245.690 149.352 4.854  -0.665 -0.553 C19 A1LXL 19 
A1LXL C20 C20 C 0 1 N N R N N N 270.847 244.372 149.738 4.115  0.488  0.056  C20 A1LXL 20 
A1LXL C21 C21 C 0 1 N N N N N N 271.455 243.141 149.083 5.009  1.176  1.093  C21 A1LXL 21 
A1LXL C22 C22 C 0 1 N N N N N N 272.967 243.153 149.001 6.339  1.558  0.442  C22 A1LXL 22 
A1LXL C23 C23 C 0 1 N N S N N N 273.432 244.374 148.359 7.071  0.294  -0.016 C23 A1LXL 23 
A1LXL C24 C24 C 0 1 N N N N N N 273.077 245.550 149.260 6.248  -0.407 -1.100 C24 A1LXL 24 
A1LXL C26 C25 C 0 1 N N N N N N 271.002 244.221 151.249 3.823  1.506  -1.049 C26 A1LXL 25 
A1LXL C27 C26 C 0 1 N N N N N N 265.982 244.933 151.036 -0.100 0.487  -0.951 C27 A1LXL 26 
A1LXL C28 C27 C 0 1 N N N N N N 260.485 240.827 150.357 -7.398 0.393  -1.096 C28 A1LXL 27 
A1LXL C29 C28 C 0 1 N N N N N N 259.656 240.661 151.688 -7.419 1.904  -0.855 C29 A1LXL 28 
A1LXL C30 C29 C 0 1 N N N N N N 259.531 240.727 149.166 -7.031 0.115  -2.555 C30 A1LXL 29 
A1LXL O25 O1  O 0 1 N N N N N N 274.843 244.320 148.174 8.350  0.649  -0.544 O25 A1LXL 30 
A1LXL H1  H1  H 0 1 N N N N N N 269.199 244.058 148.286 2.998  -0.307 1.688  H1  A1LXL 31 
A1LXL H2  H2  H 0 1 N N N N N N 268.862 242.337 149.987 2.390  2.024  1.524  H2  A1LXL 32 
A1LXL H3  H3  H 0 1 N N N N N N 268.506 243.594 151.220 1.773  1.789  -0.124 H3  A1LXL 33 
A1LXL H4  H4  H 0 1 N N N N N N 266.284 242.748 150.464 0.633  0.521  2.412  H4  A1LXL 34 
A1LXL H5  H5  H 0 1 N N N N N N 266.765 242.811 148.734 -0.105 1.843  1.467  H5  A1LXL 35 
A1LXL H6  H6  H 0 1 N N N N N N 267.260 245.333 147.879 0.961  -1.631 1.579  H6  A1LXL 36 
A1LXL H7  H7  H 0 1 N N N N N N 259.776 244.919 151.849 -7.941 -1.797 1.491  H7  A1LXL 37 
A1LXL H8  H8  H 0 1 N N N N N N 260.121 243.316 152.583 -8.396 -0.476 2.595  H8  A1LXL 38 
A1LXL H9  H9  H 0 1 N N N N N N 261.473 244.351 152.009 -8.832 -0.387 0.871  H9  A1LXL 39 
A1LXL H10 H10 H 0 1 N N N N N N 260.667 244.100 149.660 -6.863 1.057  1.455  H10 A1LXL 40 
A1LXL H11 H11 H 0 1 N N N N N N 259.316 243.065 150.234 -5.973 -0.407 1.937  H11 A1LXL 41 
A1LXL H12 H12 H 0 1 N N N N N N 261.865 242.182 151.370 -6.326 -1.328 -0.370 H12 A1LXL 42 
A1LXL H13 H13 H 0 1 N N N N N N 261.735 242.864 148.460 -4.747 0.262  -1.506 H13 A1LXL 43 
A1LXL H14 H14 H 0 1 N N N N N N 262.429 241.262 148.881 -4.997 1.411  -0.169 H14 A1LXL 44 
A1LXL H15 H15 H 0 1 N N N N N N 264.406 242.425 149.254 -4.168 -0.282 1.441  H15 A1LXL 45 
A1LXL H16 H16 H 0 1 N N N N N N 263.636 242.954 150.788 -3.918 -1.431 0.105  H16 A1LXL 46 
A1LXL H17 H17 H 0 1 N N N N N N 262.830 244.597 148.356 -2.353 0.222  -0.959 H17 A1LXL 47 
A1LXL H18 H18 H 0 1 N N N N N N 262.043 245.146 150.655 -1.574 2.138  0.366  H18 A1LXL 48 
A1LXL H19 H19 H 0 1 N N N N N N 263.733 245.388 151.211 -3.337 2.243  0.143  H19 A1LXL 49 
A1LXL H20 H20 H 0 1 N N N N N N 263.013 246.514 150.011 -2.668 1.691  1.697  H20 A1LXL 50 
A1LXL H21 H21 H 0 1 N N N N N N 264.986 244.198 147.730 -1.634 -0.517 1.920  H21 A1LXL 51 
A1LXL H22 H22 H 0 1 N N N N N N 264.992 246.509 147.059 -1.745 -2.706 1.214  H22 A1LXL 52 
A1LXL H23 H23 H 0 1 N N N N N N 264.045 246.993 148.506 -2.254 -2.177 -0.415 H23 A1LXL 53 
A1LXL H24 H24 H 0 1 N N N N N N 266.731 247.762 148.210 -0.051 -2.217 -1.257 H24 A1LXL 54 
A1LXL H25 H25 H 0 1 N N N N N N 266.046 247.409 149.833 0.210  -3.381 0.083  H25 A1LXL 55 
A1LXL H26 H26 H 0 1 N N N N N N 268.561 246.014 150.518 1.935  -0.662 -1.151 H26 A1LXL 56 
A1LXL H27 H27 H 0 1 N N N N N N 269.454 247.814 149.271 3.102  -2.626 0.894  H27 A1LXL 57 
A1LXL H28 H28 H 0 1 N N N N N N 268.772 247.188 147.731 2.583  -3.018 -0.763 H28 A1LXL 58 
A1LXL H29 H29 H 0 1 N N N N N N 271.178 246.746 147.204 4.979  -2.636 -1.101 H29 A1LXL 59 
A1LXL H32 H32 H 0 1 N N N N N N 271.056 243.064 148.061 4.514  2.074  1.462  H32 A1LXL 60 
A1LXL H33 H33 H 0 1 N N N N N N 271.150 242.258 149.663 5.192  0.494  1.923  H33 A1LXL 61 
A1LXL H34 H34 H 0 1 N N N N N N 273.305 242.285 148.416 6.151  2.199  -0.419 H34 A1LXL 62 
A1LXL H35 H35 H 0 1 N N N N N N 273.385 243.096 150.017 6.957  2.092  1.164  H35 A1LXL 63 
A1LXL H36 H36 H 0 1 N N N N N N 272.926 244.502 147.391 7.201  -0.378 0.832  H36 A1LXL 64 
A1LXL H37 H37 H 0 1 N N N N N N 273.489 245.378 150.265 6.720  -1.353 -1.364 H37 A1LXL 65 
A1LXL H38 H38 H 0 1 N N N N N N 273.504 246.473 148.842 6.183  0.230  -1.982 H38 A1LXL 66 
A1LXL H39 H39 H 0 1 N N N N N N 270.570 245.099 151.752 3.335  2.380  -0.618 H39 A1LXL 67 
A1LXL H40 H40 H 0 1 N N N N N N 270.478 243.313 151.582 4.759  1.808  -1.520 H40 A1LXL 68 
A1LXL H41 H41 H 0 1 N N N N N N 272.070 244.142 151.502 3.169  1.055  -1.795 H41 A1LXL 69 
A1LXL H42 H42 H 0 1 N N N N N N 266.906 244.771 151.610 0.914  0.764  -1.239 H42 A1LXL 70 
A1LXL H43 H43 H 0 1 N N N N N N 265.690 245.991 151.103 -0.477 -0.275 -1.633 H43 A1LXL 71 
A1LXL H44 H44 H 0 1 N N N N N N 265.179 244.304 151.449 -0.744 1.366  -0.996 H44 A1LXL 72 
A1LXL H45 H45 H 0 1 N N N N N N 261.212 240.004 150.299 -8.383 -0.023 -0.884 H45 A1LXL 73 
A1LXL H46 H46 H 0 1 N N N N N N 260.332 240.731 152.553 -6.434 2.319  -1.067 H46 A1LXL 74 
A1LXL H47 H47 H 0 1 N N N N N N 258.898 241.456 151.750 -8.158 2.366  -1.510 H47 A1LXL 75 
A1LXL H48 H48 H 0 1 N N N N N N 259.159 239.680 151.690 -7.680 2.102  0.184  H48 A1LXL 76 
A1LXL H49 H49 H 0 1 N N N N N N 259.021 239.753 149.185 -7.093 -0.956 -2.747 H49 A1LXL 77 
A1LXL H50 H50 H 0 1 N N N N N N 258.784 241.533 149.226 -7.724 0.642  -3.211 H50 A1LXL 78 
A1LXL H51 H51 H 0 1 N N N N N N 260.101 240.824 148.230 -6.015 0.460  -2.747 H51 A1LXL 79 
A1LXL H52 H52 H 0 1 N N N N N N 275.139 245.120 147.755 8.871  -0.105 -0.854 H52 A1LXL 80 
# 
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 
A1LXL C09 C08 SING N N 1  
A1LXL C09 C10 SING N N 2  
A1LXL C18 C17 SING N N 3  
A1LXL C18 C19 DOUB N N 4  
A1LXL O25 C23 SING N N 5  
A1LXL C23 C22 SING N N 6  
A1LXL C23 C24 SING N N 7  
A1LXL C17 C16 SING N N 8  
A1LXL C08 C06 SING N N 9  
A1LXL C08 C12 SING N N 10 
A1LXL C10 C11 SING N N 11 
A1LXL C11 C16 SING N N 12 
A1LXL C11 C12 SING N N 13 
A1LXL C22 C21 SING N N 14 
A1LXL C21 C20 SING N N 15 
A1LXL C06 C05 SING N N 16 
A1LXL C06 C07 SING N N 17 
A1LXL C30 C28 SING N N 18 
A1LXL C04 C05 SING N N 19 
A1LXL C04 C03 SING N N 20 
A1LXL C24 C19 SING N N 21 
A1LXL C15 C16 SING N N 22 
A1LXL C15 C20 SING N N 23 
A1LXL C15 C14 SING N N 24 
A1LXL C19 C20 SING N N 25 
A1LXL C12 C13 SING N N 26 
A1LXL C12 C27 SING N N 27 
A1LXL C13 C14 SING N N 28 
A1LXL C20 C26 SING N N 29 
A1LXL C28 C03 SING N N 30 
A1LXL C28 C29 SING N N 31 
A1LXL C02 C03 SING N N 32 
A1LXL C02 C01 SING N N 33 
A1LXL C15 H1  SING N N 34 
A1LXL C14 H2  SING N N 35 
A1LXL C14 H3  SING N N 36 
A1LXL C13 H4  SING N N 37 
A1LXL C13 H5  SING N N 38 
A1LXL C11 H6  SING N N 39 
A1LXL C01 H7  SING N N 40 
A1LXL C01 H8  SING N N 41 
A1LXL C01 H9  SING N N 42 
A1LXL C02 H10 SING N N 43 
A1LXL C02 H11 SING N N 44 
A1LXL C03 H12 SING N N 45 
A1LXL C04 H13 SING N N 46 
A1LXL C04 H14 SING N N 47 
A1LXL C05 H15 SING N N 48 
A1LXL C05 H16 SING N N 49 
A1LXL C06 H17 SING N N 50 
A1LXL C07 H18 SING N N 51 
A1LXL C07 H19 SING N N 52 
A1LXL C07 H20 SING N N 53 
A1LXL C08 H21 SING N N 54 
A1LXL C09 H22 SING N N 55 
A1LXL C09 H23 SING N N 56 
A1LXL C10 H24 SING N N 57 
A1LXL C10 H25 SING N N 58 
A1LXL C16 H26 SING N N 59 
A1LXL C17 H27 SING N N 60 
A1LXL C17 H28 SING N N 61 
A1LXL C18 H29 SING N N 62 
A1LXL C21 H32 SING N N 63 
A1LXL C21 H33 SING N N 64 
A1LXL C22 H34 SING N N 65 
A1LXL C22 H35 SING N N 66 
A1LXL C23 H36 SING N N 67 
A1LXL C24 H37 SING N N 68 
A1LXL C24 H38 SING N N 69 
A1LXL C26 H39 SING N N 70 
A1LXL C26 H40 SING N N 71 
A1LXL C26 H41 SING N N 72 
A1LXL C27 H42 SING N N 73 
A1LXL C27 H43 SING N N 74 
A1LXL C27 H44 SING N N 75 
A1LXL C28 H45 SING N N 76 
A1LXL C29 H46 SING N N 77 
A1LXL C29 H47 SING N N 78 
A1LXL C29 H48 SING N N 79 
A1LXL C30 H49 SING N N 80 
A1LXL C30 H50 SING N N 81 
A1LXL C30 H51 SING N N 82 
A1LXL O25 H52 SING N N 83 
# 
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 
A1LXL InChI            InChI                1.06  "InChI=1S/C29H50O/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(30)14-16-28(22,5)27(24)15-17-29(25,26)6/h10,19-21,23-27,30H,7-9,11-18H2,1-6H3/t20-,21-,23+,24+,25-,26+,27+,28+,29-/m1/s1" 
A1LXL InChIKey         InChI                1.06  KZJWDPNRJALLNS-VJSFXXLFSA-N                                                                                                                                                                       
A1LXL SMILES_CANONICAL CACTVS               3.385 "CC[C@H](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)C(C)C"                                                                                                          
A1LXL SMILES           CACTVS               3.385 "CC[CH](CC[CH](C)[CH]1CC[CH]2[CH]3CC=C4C[CH](O)CC[C]4(C)[CH]3CC[C]12C)C(C)C"                                                                                                                      
A1LXL SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CC[C@H](CC[C@@H](C)[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)C(C)C"                                                                                                      
A1LXL SMILES           "OpenEye OEToolkits" 2.0.7 "CCC(CCC(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)O)C)C)C(C)C"                                                                                                                                             
# 
_pdbx_chem_comp_identifier.comp_id           A1LXL 
_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        "(3~{S},8~{S},9~{S},10~{R},13~{R},14~{S},17~{R})-17-[(2~{R},5~{R})-5-ethyl-6-methyl-heptan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1~{H}-cyclopenta[a]phenanthren-3-ol" 
# 
_pdbx_chem_comp_synonyms.ordinal      1 
_pdbx_chem_comp_synonyms.comp_id      A1LXL 
_pdbx_chem_comp_synonyms.name         "(3S,8S,9S,10R,13R,14S,17R)-17-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol" 
_pdbx_chem_comp_synonyms.provenance   PUBCHEM 
_pdbx_chem_comp_synonyms.type         ? 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1LXL "Create component"              2024-02-02 PDBJ 
A1LXL "Initial release"               2024-09-11 RCSB 
A1LXL "Modify name"                   2024-09-12 PDBJ 
A1LXL "Modify coordinates"            2024-11-12 PDBJ 
A1LXL "Modify coordinates"            2024-11-18 PDBJ 
A1LXL "Modify model coordinates code" 2024-11-18 PDBJ 
# 
