data_YUV
#

_chem_comp.id                                   YUV
_chem_comp.name                                 "(25R)-14beta,17beta-spirost-5-en-3beta-ol"
_chem_comp.type                                 non-polymer
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C27 H42 O3"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        ?
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2021-04-01
_chem_comp.pdbx_modified_date                   2021-07-02
_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                       414.621
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    YUV
_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       7MBV
_chem_comp.pdbx_subcomponent_list               ?
_chem_comp.pdbx_processing_site                 RCSB
#   #
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.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
YUV  C1   C1   C  0  1  N  N  R  146.255  173.817  180.540   5.852   1.586  -0.745  C1   YUV   1  
YUV  C2   C2   C  0  1  N  N  N  147.310  174.796  181.024   4.517   1.753  -1.480  C2   YUV   2  
YUV  O1   O1   O  0  1  N  N  N  146.137  177.285  195.061  -7.604   1.210  -0.524  O1   YUV   3  
YUV  C    C3   C  0  1  N  N  N  146.872  172.625  179.818   6.464   2.963  -0.479  C    YUV   4  
YUV  O    O2   O  0  1  N  N  N  146.600  174.744  183.922   2.839   0.534   0.544  O    YUV   5  
YUV  O2   O3   O  0  1  N  N  N  144.844  174.474  182.418   4.975  -0.387   0.352  O2   YUV   6  
YUV  C3   C4   C  0  1  N  N  N  146.693  175.922  181.852   3.876   0.370  -1.656  C3   YUV   7  
YUV  C4   C5   C  0  1  N  N  R  145.792  175.388  182.947   3.703  -0.269  -0.283  C4   YUV   8  
YUV  C5   C6   C  0  1  N  N  S  145.013  176.450  183.734   3.049  -1.657  -0.396  C5   YUV   9  
YUV  C6   C7   C  0  1  N  N  R  144.925  175.856  185.155   1.915  -1.642   0.646  C6   YUV  10  
YUV  C7   C8   C  0  1  N  N  S  145.795  174.583  185.094   2.286  -0.380   1.506  C7   YUV  11  
YUV  C8   C9   C  0  1  N  N  N  146.629  174.524  186.373   0.944   0.132   2.061  C8   YUV  12  
YUV  C9   C10  C  0  1  N  N  S  145.868  175.476  187.299  -0.141  -0.588   1.287  C9   YUV  13  
YUV  C10  C11  C  0  1  N  N  S  145.480  176.646  186.374   0.554  -1.271   0.083  C10  YUV  14  
YUV  C11  C12  C  0  1  N  N  N  144.451  177.491  187.134  -0.368  -2.423  -0.302  C11  YUV  15  
YUV  C12  C13  C  0  1  N  N  N  144.986  177.964  188.485  -1.683  -1.798  -0.813  C12  YUV  16  
YUV  C13  C14  C  0  1  N  N  S  145.490  176.822  189.377  -2.328  -0.863   0.190  C13  YUV  17  
YUV  C14  C15  C  0  1  N  N  S  146.476  175.902  188.641  -1.362   0.154   0.821  C14  YUV  18  
YUV  C15  C16  C  0  1  N  N  N  146.778  174.678  189.499  -2.088   0.770   2.029  C15  YUV  19  
YUV  C16  C17  C  0  1  N  N  N  146.985  175.013  190.942  -3.389   1.363   1.573  C16  YUV  20  
YUV  C17  C18  C  0  1  N  N  N  146.672  176.167  191.510  -4.022   0.967   0.507  C17  YUV  21  
YUV  C18  C19  C  0  1  N  N  R  146.034  177.323  190.747  -3.524  -0.126  -0.400  C18  YUV  22  
YUV  C19  C20  C  0  1  N  N  N  144.860  177.877  191.571  -4.652  -1.115  -0.689  C19  YUV  23  
YUV  C20  C21  C  0  1  N  N  N  145.254  178.206  193.011  -5.906  -0.383  -1.166  C20  YUV  24  
YUV  C21  C22  C  0  1  N  N  S  145.770  176.972  193.715  -6.394   0.584  -0.087  C21  YUV  25  
YUV  C22  C23  C  0  1  N  N  N  146.967  176.409  192.972  -5.328   1.654   0.155  C22  YUV  26  
YUV  C23  C24  C  0  1  N  N  N  147.096  178.425  190.569  -3.112   0.538  -1.714  C23  YUV  27  
YUV  C24  C25  C  0  1  N  N  N  146.702  177.499  185.992   0.668  -0.303  -1.091  C24  YUV  28  
YUV  C25  C26  C  0  1  N  N  N  143.667  176.839  183.129   4.077  -2.740  -0.031  C25  YUV  29  
YUV  C26  C27  C  0  1  N  N  N  145.430  173.368  181.720   5.616   0.869   0.588  C26  YUV  30  
YUV  H1   H1   H  0  1  N  N  N  145.595  174.342  179.834   6.534   1.000  -1.360  H1   YUV  31  
YUV  H2   H2   H  0  1  N  N  N  148.041  174.256  181.644   3.852   2.382  -0.888  H2   YUV  32  
YUV  H3   H3   H  0  1  N  N  N  147.820  175.232  180.152   4.687   2.209  -2.454  H3   YUV  33  
YUV  H4   H4   H  0  1  N  N  N  145.384  177.637  195.521  -7.973   1.839   0.111  H4   YUV  34  
YUV  H5   H5   H  0  1  N  N  N  146.075  171.944  179.486   5.782   3.550   0.136  H5   YUV  35  
YUV  H6   H6   H  0  1  N  N  N  147.439  172.979  178.945   7.413   2.845   0.043  H6   YUV  36  
YUV  H7   H7   H  0  1  N  N  N  147.548  172.092  180.503   6.631   3.475  -1.427  H7   YUV  37  
YUV  H8   H8   H  0  1  N  N  N  147.501  176.510  182.311   2.922   0.480  -2.165  H8   YUV  38  
YUV  H9   H9   H  0  1  N  N  N  146.101  176.569  181.188   4.535  -0.247  -2.271  H9   YUV  39  
YUV  H10  H10  H  0  1  N  N  N  145.636  177.355  183.787   2.685  -1.844  -1.399  H10  YUV  40  
YUV  H11  H11  H  0  1  N  N  N  143.883  175.569  185.361   1.885  -2.571   1.245  H11  YUV  41  
YUV  H12  H12  H  0  1  N  N  N  145.152  173.694  185.022   3.007  -0.620   2.298  H12  YUV  42  
YUV  H13  H13  H  0  1  N  N  N  146.656  173.504  186.785   0.861  -0.113   3.123  H13  YUV  43  
YUV  H14  H14  H  0  1  N  N  N  147.656  174.876  186.196   0.859   1.209   1.929  H14  YUV  44  
YUV  H15  H15  H  0  1  N  N  N  144.925  174.965  187.546  -0.497  -1.406   1.941  H15  YUV  45  
YUV  H16  H16  H  0  1  N  N  N  144.195  178.371  186.526   0.094  -3.017  -1.088  H16  YUV  46  
YUV  H17  H17  H  0  1  N  N  N  143.548  176.885  187.302  -0.568  -3.034   0.575  H17  YUV  47  
YUV  H18  H18  H  0  1  N  N  N  145.819  178.659  188.305  -1.517  -1.338  -1.777  H18  YUV  48  
YUV  H19  H19  H  0  1  N  N  N  144.178  178.489  189.015  -2.386  -2.634  -0.983  H19  YUV  49  
YUV  H20  H20  H  0  1  N  N  N  144.610  176.204  189.609  -2.719  -1.481   1.014  H20  YUV  50  
YUV  H21  H21  H  0  1  N  N  N  147.410  176.452  188.454  -1.118   0.950   0.127  H21  YUV  51  
YUV  H22  H22  H  0  1  N  N  N  145.934  173.977  189.419  -2.274  -0.005   2.772  H22  YUV  52  
YUV  H23  H23  H  0  1  N  N  N  147.691  174.198  189.116  -1.462   1.551   2.464  H23  YUV  53  
YUV  H24  H24  H  0  1  N  N  N  147.425  174.253  191.571  -3.825   2.160   2.160  H24  YUV  54  
YUV  H25  H25  H  0  1  N  N  N  144.493  178.795  191.088  -4.331  -1.809  -1.471  H25  YUV  55  
YUV  H26  H26  H  0  1  N  N  N  144.057  177.126  191.589  -4.886  -1.685   0.212  H26  YUV  56  
YUV  H27  H27  H  0  1  N  N  N  146.041  178.974  193.004  -5.708   0.164  -2.086  H27  YUV  57  
YUV  H28  H28  H  0  1  N  N  N  144.374  178.588  193.549  -6.694  -1.114  -1.368  H28  YUV  58  
YUV  H29  H29  H  0  1  N  N  N  144.974  176.213  193.717  -6.590   0.038   0.834  H29  YUV  59  
YUV  H30  H30  H  0  1  N  N  N  147.256  175.455  193.437  -5.640   2.296   0.978  H30  YUV  60  
YUV  H31  H31  H  0  1  N  N  N  147.800  177.123  193.051  -5.202   2.259  -0.744  H31  YUV  61  
YUV  H32  H32  H  0  1  N  N  N  147.455  178.752  191.556  -2.771  -0.223  -2.415  H32  YUV  62  
YUV  H33  H33  H  0  1  N  N  N  147.940  178.030  189.985  -3.967   1.066  -2.138  H33  YUV  63  
YUV  H34  H34  H  0  1  N  N  N  146.651  179.280  190.039  -2.305   1.246  -1.526  H34  YUV  64  
YUV  H35  H35  H  0  1  N  N  N  147.064  178.040  186.879   1.252  -0.764  -1.887  H35  YUV  65  
YUV  H36  H36  H  0  1  N  N  N  147.500  176.845  185.611  -0.329  -0.064  -1.463  H36  YUV  66  
YUV  H37  H37  H  0  1  N  N  N  146.416  178.221  185.213   1.161   0.612  -0.761  H37  YUV  67  
YUV  H38  H38  H  0  1  N  N  N  143.187  177.601  183.760   4.442  -2.568   0.982  H38  YUV  68  
YUV  H39  H39  H  0  1  N  N  N  143.823  177.245  182.119   3.606  -3.721  -0.086  H39  YUV  69  
YUV  H40  H40  H  0  1  N  N  N  143.021  175.951  183.071   4.912  -2.698  -0.730  H40  YUV  70  
YUV  H41  H41  H  0  1  N  N  N  144.626  172.709  181.361   6.574   0.698   1.081  H41  YUV  71  
YUV  H42  H42  H  0  1  N  N  N  146.077  172.812  182.415   4.983   1.481   1.227  H42  YUV  72  
#   #
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
YUV  C    C1   SING  N  N   1  
YUV  C1   C2   SING  N  N   2  
YUV  C1   C26  SING  N  N   3  
YUV  C2   C3   SING  N  N   4  
YUV  C26  O2   SING  N  N   5  
YUV  C3   C4   SING  N  N   6  
YUV  O2   C4   SING  N  N   7  
YUV  C4   C5   SING  N  N   8  
YUV  C4   O    SING  N  N   9  
YUV  C25  C5   SING  N  N  10  
YUV  C5   C6   SING  N  N  11  
YUV  O    C7   SING  N  N  12  
YUV  C7   C6   SING  N  N  13  
YUV  C7   C8   SING  N  N  14  
YUV  C6   C10  SING  N  N  15  
YUV  C24  C10  SING  N  N  16  
YUV  C8   C9   SING  N  N  17  
YUV  C10  C11  SING  N  N  18  
YUV  C10  C9   SING  N  N  19  
YUV  C11  C12  SING  N  N  20  
YUV  C9   C14  SING  N  N  21  
YUV  C12  C13  SING  N  N  22  
YUV  C14  C13  SING  N  N  23  
YUV  C14  C15  SING  N  N  24  
YUV  C13  C18  SING  N  N  25  
YUV  C15  C16  SING  N  N  26  
YUV  C23  C18  SING  N  N  27  
YUV  C18  C17  SING  N  N  28  
YUV  C18  C19  SING  N  N  29  
YUV  C16  C17  DOUB  N  N  30  
YUV  C17  C22  SING  N  N  31  
YUV  C19  C20  SING  N  N  32  
YUV  C22  C21  SING  N  N  33  
YUV  C20  C21  SING  N  N  34  
YUV  C21  O1   SING  N  N  35  
YUV  C1   H1   SING  N  N  36  
YUV  C2   H2   SING  N  N  37  
YUV  C2   H3   SING  N  N  38  
YUV  O1   H4   SING  N  N  39  
YUV  C    H5   SING  N  N  40  
YUV  C    H6   SING  N  N  41  
YUV  C    H7   SING  N  N  42  
YUV  C3   H8   SING  N  N  43  
YUV  C3   H9   SING  N  N  44  
YUV  C5   H10  SING  N  N  45  
YUV  C6   H11  SING  N  N  46  
YUV  C7   H12  SING  N  N  47  
YUV  C8   H13  SING  N  N  48  
YUV  C8   H14  SING  N  N  49  
YUV  C9   H15  SING  N  N  50  
YUV  C11  H16  SING  N  N  51  
YUV  C11  H17  SING  N  N  52  
YUV  C12  H18  SING  N  N  53  
YUV  C12  H19  SING  N  N  54  
YUV  C13  H20  SING  N  N  55  
YUV  C14  H21  SING  N  N  56  
YUV  C15  H22  SING  N  N  57  
YUV  C15  H23  SING  N  N  58  
YUV  C16  H24  SING  N  N  59  
YUV  C19  H25  SING  N  N  60  
YUV  C19  H26  SING  N  N  61  
YUV  C20  H27  SING  N  N  62  
YUV  C20  H28  SING  N  N  63  
YUV  C21  H29  SING  N  N  64  
YUV  C22  H30  SING  N  N  65  
YUV  C22  H31  SING  N  N  66  
YUV  C23  H32  SING  N  N  67  
YUV  C23  H33  SING  N  N  68  
YUV  C23  H34  SING  N  N  69  
YUV  C24  H35  SING  N  N  70  
YUV  C24  H36  SING  N  N  71  
YUV  C24  H37  SING  N  N  72  
YUV  C25  H38  SING  N  N  73  
YUV  C25  H39  SING  N  N  74  
YUV  C25  H40  SING  N  N  75  
YUV  C26  H41  SING  N  N  76  
YUV  C26  H42  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
YUV  SMILES            ACDLabs               12.01  "CC1C2C(CC3C4CC=C5CC(O)CCC5(C)C4CCC23C)OC21CCC(C)CO2"  
YUV  InChI             InChI                 1.03   "InChI=1S/C27H42O3/c1-16-7-12-27(29-15-16)17(2)24-23(30-27)14-22-20-6-5-18-13-19(28)8-10-25(18,3)21(20)9-11-26(22,24)4/h5,16-17,19-24,28H,6-15H2,1-4H3/t16-,17+,19+,20-,21+,22+,23+,24+,25+,26+,27-/m1/s1"  
YUV  InChIKey          InChI                 1.03   WQLVFSAGQJTQCK-VKROHFNGSA-N  
YUV  SMILES_CANONICAL  CACTVS                3.385  "C[C@@H]1CC[C@@]2(OC1)O[C@H]3C[C@H]4[C@@H]5CC=C6C[C@@H](O)CC[C@]6(C)[C@H]5CC[C@]4(C)[C@H]3[C@@H]2C"  
YUV  SMILES            CACTVS                3.385  "C[CH]1CC[C]2(OC1)O[CH]3C[CH]4[CH]5CC=C6C[CH](O)CC[C]6(C)[CH]5CC[C]4(C)[CH]3[CH]2C"  
YUV  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.7  "C[C@@H]1CC[C@@]2([C@H]([C@H]3[C@@H](O2)C[C@@H]4[C@@]3(CC[C@H]5[C@H]4CC=C6[C@@]5(CC[C@@H](C6)O)C)C)C)OC1"  
YUV  SMILES            "OpenEye OEToolkits"  2.0.7  "CC1CCC2(C(C3C(O2)CC4C3(CCC5C4CC=C6C5(CCC(C6)O)C)C)C)OC1"  
#   #
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
YUV  "SYSTEMATIC NAME"  ACDLabs               12.01  "(25R)-14beta,17beta-spirost-5-en-3beta-ol"  
YUV  "SYSTEMATIC NAME"  "OpenEye OEToolkits"  2.0.7  "(1~{S},2~{S},4~{S},5'~{R},6~{R},7~{S},8~{R},9~{S},12~{S},13~{R},16~{S})-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.0^{2,9}.0^{4,8}.0^{13,18}]icos-18-ene-6,2'-oxane]-16-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
YUV  "Create component"  2021-04-01  RCSB  
YUV  "Initial release"   2021-07-07  RCSB  
##
