data_HVL
#

_chem_comp.id                                   HVL
_chem_comp.name                                 "(3R,5R,6S,8R,9R,10R,12R,13R,14R,17S)-4,4,8,10,14-pentamethyl-17-[(2R)-2,6,6-trimethyloxan-2-yl]-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,6,12-triol"
_chem_comp.type                                 non-polymer
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C30 H52 O4"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        ?
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2021-02-10
_chem_comp.pdbx_modified_date                   2022-03-18
_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                       476.731
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    HVL
_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       7E3M
_chem_comp.pdbx_subcomponent_list               ?
_chem_comp.pdbx_processing_site                 PDBJ
#   #
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
HVL  C3   C1   C  0  1  N  N  N  -28.178   -0.718  -25.753  -6.062   0.743   0.734  C3   HVL   1  
HVL  C4   C2   C  0  1  N  N  N  -27.009   -1.354  -24.991  -5.162  -0.172  -0.138  C4   HVL   2  
HVL  C5   C3   C  0  1  N  N  R  -25.659   -0.937  -25.636  -5.477  -1.592   0.337  C5   HVL   3  
HVL  C6   C4   C  0  1  N  N  N  -25.199   -1.976  -26.638  -4.419  -2.608  -0.063  C6   HVL   4  
HVL  C7   C5   C  0  1  N  N  N  -24.904   -3.310  -25.954  -3.041  -2.141   0.398  C7   HVL   5  
HVL  C8   C6   C  0  1  N  N  R  -25.901   -3.708  -24.862  -2.687  -0.827  -0.323  C8   HVL   6  
HVL  C9   C7   C  0  1  N  N  R  -27.218   -2.896  -24.983  -3.722   0.228   0.066  C9   HVL   7  
HVL  C10  C8   C  0  1  N  N  N  -27.005   -0.735  -23.583  -5.624  -0.003  -1.586  C10  HVL   8  
HVL  O11  O1   O  0  1  N  N  N  -25.675    0.334  -26.322  -5.622  -1.586   1.764  O11  HVL   9  
HVL  C22  C9   C  0  1  N  N  S  -28.264   -3.377  -23.956  -3.343   1.558  -0.583  C22  HVL  10  
HVL  C23  C10  C  0  1  N  N  N  -28.604   -4.864  -24.084  -2.022   2.030   0.049  C23  HVL  11  
HVL  C24  C11  C  0  1  N  N  R  -27.367   -5.753  -24.118  -0.907   1.030  -0.255  C24  HVL  12  
HVL  C25  C12  C  0  1  N  N  R  -26.267   -5.202  -25.064  -1.316  -0.375   0.175  C25  HVL  13  
HVL  C27  C13  C  0  1  N  N  N  -25.142   -3.465  -23.550  -2.670  -1.112  -1.820  C27  HVL  14  
HVL  C33  C14  C  0  1  N  N  R  -27.701   -7.157  -24.657   0.358   1.390   0.507  C33  HVL  15  
HVL  C34  C15  C  0  1  N  N  R  -26.504   -8.073  -24.464   1.469   0.373   0.145  C34  HVL  16  
HVL  C35  C16  C  0  1  N  N  S  -27.081   -9.472  -24.693   2.711   0.996   0.790  C35  HVL  17  
HVL  C36  C17  C  0  1  N  N  N  -28.493   -9.384  -24.091   2.472   2.526   0.698  C36  HVL  18  
HVL  C37  C18  C  0  1  N  N  N  -28.833   -7.901  -23.955   1.043   2.710   0.112  C37  HVL  19  
HVL  C38  C19  C  0  1  N  N  R  -25.315   -7.638  -25.311   1.081  -1.012   0.605  C38  HVL  20  
HVL  C39  C20  C  0  1  N  N  N  -25.032   -6.139  -25.120  -0.229  -1.402  -0.114  C39  HVL  21  
HVL  C40  C21  C  0  1  N  N  R  -26.234  -10.641  -24.180   3.974   0.613  -0.013  C40  HVL  22  
HVL  O41  O2   O  0  1  N  N  N  -25.054  -10.708  -25.013   4.151  -0.784   0.094  O41  HVL  23  
HVL  C42  C22  C  0  1  N  N  N  -24.104  -11.783  -25.065   5.390  -1.412  -0.163  C42  HVL  24  
HVL  C43  C23  C  0  1  N  N  N  -24.802  -13.132  -25.084   6.548  -0.649   0.486  C43  HVL  25  
HVL  C44  C24  C  0  1  N  N  N  -26.064  -13.154  -24.214   6.475   0.826   0.082  C44  HVL  26  
HVL  C45  C25  C  0  1  N  N  N  -26.985  -11.934  -24.381   5.146   1.400   0.571  C45  HVL  27  
HVL  C46  C26  C  0  1  N  N  N  -25.894  -10.445  -22.698   3.739   1.041  -1.464  C46  HVL  28  
HVL  C47  C27  C  0  1  N  N  N  -28.081   -7.148  -26.155   0.115   1.415   2.021  C47  HVL  29  
HVL  C48  C28  C  0  1  N  N  N  -26.865   -5.851  -22.667  -0.592   1.109  -1.757  C48  HVL  30  
HVL  C49  C29  C  0  1  N  N  N  -23.255  -11.606  -23.824   5.649  -1.578  -1.660  C49  HVL  31  
HVL  C50  C30  C  0  1  N  N  N  -23.191  -11.716  -26.292   5.352  -2.822   0.464  C50  HVL  32  
HVL  O51  O3   O  0  1  N  N  N  -24.130   -8.367  -24.937   2.102  -1.952   0.247  O51  HVL  33  
HVL  O2   O4   O  0  1  N  N  N  -29.476   -2.607  -24.032  -4.319   2.572  -0.335  O2   HVL  34  
HVL  H1   H1   H  0  1  N  N  N  -29.128   -1.020  -25.287  -5.921   1.782   0.436  H1   HVL  35  
HVL  H2   H2   H  0  1  N  N  N  -28.085    0.378  -25.719  -7.107   0.464   0.596  H2   HVL  36  
HVL  H3   H3   H  0  1  N  N  N  -28.160   -1.055  -26.800  -5.791   0.626   1.783  H3   HVL  37  
HVL  H4   H4   H  0  1  N  N  N  -24.911   -0.893  -24.831  -6.440  -1.894  -0.099  H4   HVL  38  
HVL  H5   H5   H  0  1  N  N  N  -24.285   -1.617  -27.133  -4.642  -3.562   0.442  H5   HVL  39  
HVL  H6   H6   H  0  1  N  N  N  -25.989   -2.125  -27.389  -4.443  -2.797  -1.130  H6   HVL  40  
HVL  H7   H7   H  0  1  N  N  N  -24.907   -4.097  -26.723  -3.049  -1.964   1.472  H7   HVL  41  
HVL  H8   H8   H  0  1  N  N  N  -23.905   -3.247  -25.498  -2.298  -2.897   0.153  H8   HVL  42  
HVL  H9   H9   H  0  1  N  N  N  -27.632   -3.145  -25.971  -3.590   0.384   1.166  H9   HVL  43  
HVL  H10  H10  H  0  1  N  N  N  -26.179   -1.163  -22.996  -5.580   1.051  -1.861  H10  HVL  44  
HVL  H11  H11  H  0  1  N  N  N  -26.873    0.354  -23.662  -4.973  -0.578  -2.245  H11  HVL  45  
HVL  H12  H12  H  0  1  N  N  N  -27.961   -0.953  -23.084  -6.649  -0.362  -1.685  H12  HVL  46  
HVL  H13  H13  H  0  1  N  N  N  -25.960    1.014  -25.723  -5.823  -2.452   2.143  H13  HVL  47  
HVL  H14  H14  H  0  1  N  N  N  -27.825   -3.230  -22.958  -3.219   1.453  -1.655  H14  HVL  48  
HVL  H15  H15  H  0  1  N  N  N  -29.171   -5.016  -25.014  -1.762   3.003  -0.367  H15  HVL  49  
HVL  H16  H16  H  0  1  N  N  N  -29.224   -5.158  -23.224  -2.176   2.124   1.122  H16  HVL  50  
HVL  H17  H17  H  0  1  N  N  N  -26.707   -5.253  -26.071  -1.426  -0.369   1.284  H17  HVL  51  
HVL  H18  H18  H  0  1  N  N  N  -25.787   -3.727  -22.699  -3.604  -1.594  -2.109  H18  HVL  52  
HVL  H19  H19  H  0  1  N  N  N  -24.237   -4.089  -23.529  -2.559  -0.176  -2.367  H19  HVL  53  
HVL  H20  H20  H  0  1  N  N  N  -24.858   -2.405  -23.482  -1.833  -1.771  -2.055  H20  HVL  54  
HVL  H21  H21  H  0  1  N  N  N  -26.202   -8.008  -23.408   1.644   0.353  -0.936  H21  HVL  55  
HVL  H22  H22  H  0  1  N  N  N  -27.197   -9.604  -25.779   2.807   0.679   1.823  H22  HVL  56  
HVL  H23  H23  H  0  1  N  N  N  -29.218   -9.878  -24.755   2.539   2.980   1.684  H23  HVL  57  
HVL  H24  H24  H  0  1  N  N  N  -28.513   -9.868  -23.103   3.206   2.976   0.028  H24  HVL  58  
HVL  H25  H25  H  0  1  N  N  N  -28.882   -7.614  -22.894   1.092   2.846  -0.962  H25  HVL  59  
HVL  H26  H26  H  0  1  N  N  N  -29.796   -7.681  -24.439   0.541   3.552   0.591  H26  HVL  60  
HVL  H27  H27  H  0  1  N  N  N  -25.549   -7.820  -26.370   0.933  -1.047   1.682  H27  HVL  61  
HVL  H28  H28  H  0  1  N  N  N  -24.480   -6.021  -24.176  -0.544  -2.377   0.260  H28  HVL  62  
HVL  H29  H29  H  0  1  N  N  N  -24.400   -5.809  -25.958  -0.036  -1.476  -1.179  H29  HVL  63  
HVL  H30  H30  H  0  1  N  N  N  -25.084  -13.368  -26.121   6.476  -0.734   1.571  H30  HVL  64  
HVL  H31  H31  H  0  1  N  N  N  -24.103  -13.896  -24.711   7.495  -1.073   0.152  H31  HVL  65  
HVL  H32  H32  H  0  1  N  N  N  -26.640  -14.055  -24.470   7.298   1.367   0.559  H32  HVL  66  
HVL  H33  H33  H  0  1  N  N  N  -25.752  -13.205  -23.160   6.564   0.932  -0.995  H33  HVL  67  
HVL  H34  H34  H  0  1  N  N  N  -27.412  -11.945  -25.395   5.069   2.446   0.266  H34  HVL  68  
HVL  H35  H35  H  0  1  N  N  N  -27.796  -11.995  -23.640   5.109   1.349   1.662  H35  HVL  69  
HVL  H36  H36  H  0  1  N  N  N  -26.823  -10.401  -22.111   3.412   2.081  -1.488  H36  HVL  70  
HVL  H37  H37  H  0  1  N  N  N  -25.279  -11.288  -22.348   4.666   0.939  -2.028  H37  HVL  71  
HVL  H38  H38  H  0  1  N  N  N  -25.335   -9.506  -22.571   2.971   0.409  -1.910  H38  HVL  72  
HVL  H39  H39  H  0  1  N  N  N  -28.947   -6.488  -26.310   1.037   1.690   2.533  H39  HVL  73  
HVL  H40  H40  H  0  1  N  N  N  -27.230   -6.781  -26.747  -0.661   2.145   2.252  H40  HVL  74  
HVL  H41  H41  H  0  1  N  N  N  -28.336   -8.169  -26.475  -0.205   0.428   2.354  H41  HVL  75  
HVL  H42  H42  H  0  1  N  N  N  -27.668   -6.244  -22.026  -0.128   2.069  -1.981  H42  HVL  76  
HVL  H43  H43  H  0  1  N  N  N  -25.998   -6.527  -22.624   0.090   0.303  -2.027  H43  HVL  77  
HVL  H44  H44  H  0  1  N  N  N  -26.569   -4.852  -22.313  -1.516   1.009  -2.327  H44  HVL  78  
HVL  H45  H45  H  0  1  N  N  N  -23.896  -11.652  -22.931   5.659  -0.599  -2.138  H45  HVL  79  
HVL  H46  H46  H  0  1  N  N  N  -22.503  -12.408  -23.777   6.612  -2.066  -1.811  H46  HVL  80  
HVL  H47  H47  H  0  1  N  N  N  -22.749  -10.630  -23.862   4.860  -2.189  -2.100  H47  HVL  81  
HVL  H48  H48  H  0  1  N  N  N  -22.669  -10.748  -26.309   4.541  -3.397   0.018  H48  HVL  82  
HVL  H49  H49  H  0  1  N  N  N  -22.453  -12.530  -26.245   6.300  -3.328   0.279  H49  HVL  83  
HVL  H50  H50  H  0  1  N  N  N  -23.795  -11.822  -27.205   5.189  -2.738   1.539  H50  HVL  84  
HVL  H51  H51  H  0  1  N  N  N  -24.282   -9.298  -25.047   1.898  -2.865   0.488  H51  HVL  85  
HVL  H52  H52  H  0  1  N  N  N  -30.097   -2.928  -23.388  -4.107   3.427  -0.734  H52  HVL  86  
#   #
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
HVL  C6   C7   SING  N  N   1  
HVL  C6   C5   SING  N  N   2  
HVL  O11  C5   SING  N  N   3  
HVL  C50  C42  SING  N  N   4  
HVL  C47  C33  SING  N  N   5  
HVL  C7   C8   SING  N  N   6  
HVL  C3   C4   SING  N  N   7  
HVL  C5   C4   SING  N  N   8  
HVL  C38  C39  SING  N  N   9  
HVL  C38  O51  SING  N  N  10  
HVL  C38  C34  SING  N  N  11  
HVL  C39  C25  SING  N  N  12  
HVL  C43  C42  SING  N  N  13  
HVL  C43  C44  SING  N  N  14  
HVL  C42  O41  SING  N  N  15  
HVL  C42  C49  SING  N  N  16  
HVL  C25  C8   SING  N  N  17  
HVL  C25  C24  SING  N  N  18  
HVL  O41  C40  SING  N  N  19  
HVL  C4   C9   SING  N  N  20  
HVL  C4   C10  SING  N  N  21  
HVL  C9   C8   SING  N  N  22  
HVL  C9   C22  SING  N  N  23  
HVL  C8   C27  SING  N  N  24  
HVL  C35  C34  SING  N  N  25  
HVL  C35  C40  SING  N  N  26  
HVL  C35  C36  SING  N  N  27  
HVL  C33  C34  SING  N  N  28  
HVL  C33  C24  SING  N  N  29  
HVL  C33  C37  SING  N  N  30  
HVL  C45  C44  SING  N  N  31  
HVL  C45  C40  SING  N  N  32  
HVL  C40  C46  SING  N  N  33  
HVL  C24  C23  SING  N  N  34  
HVL  C24  C48  SING  N  N  35  
HVL  C36  C37  SING  N  N  36  
HVL  C23  C22  SING  N  N  37  
HVL  O2   C22  SING  N  N  38  
HVL  C3   H1   SING  N  N  39  
HVL  C3   H2   SING  N  N  40  
HVL  C3   H3   SING  N  N  41  
HVL  C5   H4   SING  N  N  42  
HVL  C6   H5   SING  N  N  43  
HVL  C6   H6   SING  N  N  44  
HVL  C7   H7   SING  N  N  45  
HVL  C7   H8   SING  N  N  46  
HVL  C9   H9   SING  N  N  47  
HVL  C10  H10  SING  N  N  48  
HVL  C10  H11  SING  N  N  49  
HVL  C10  H12  SING  N  N  50  
HVL  O11  H13  SING  N  N  51  
HVL  C22  H14  SING  N  N  52  
HVL  C23  H15  SING  N  N  53  
HVL  C23  H16  SING  N  N  54  
HVL  C25  H17  SING  N  N  55  
HVL  C27  H18  SING  N  N  56  
HVL  C27  H19  SING  N  N  57  
HVL  C27  H20  SING  N  N  58  
HVL  C34  H21  SING  N  N  59  
HVL  C35  H22  SING  N  N  60  
HVL  C36  H23  SING  N  N  61  
HVL  C36  H24  SING  N  N  62  
HVL  C37  H25  SING  N  N  63  
HVL  C37  H26  SING  N  N  64  
HVL  C38  H27  SING  N  N  65  
HVL  C39  H28  SING  N  N  66  
HVL  C39  H29  SING  N  N  67  
HVL  C43  H30  SING  N  N  68  
HVL  C43  H31  SING  N  N  69  
HVL  C44  H32  SING  N  N  70  
HVL  C44  H33  SING  N  N  71  
HVL  C45  H34  SING  N  N  72  
HVL  C45  H35  SING  N  N  73  
HVL  C46  H36  SING  N  N  74  
HVL  C46  H37  SING  N  N  75  
HVL  C46  H38  SING  N  N  76  
HVL  C47  H39  SING  N  N  77  
HVL  C47  H40  SING  N  N  78  
HVL  C47  H41  SING  N  N  79  
HVL  C48  H42  SING  N  N  80  
HVL  C48  H43  SING  N  N  81  
HVL  C48  H44  SING  N  N  82  
HVL  C49  H45  SING  N  N  83  
HVL  C49  H46  SING  N  N  84  
HVL  C49  H47  SING  N  N  85  
HVL  C50  H48  SING  N  N  86  
HVL  C50  H49  SING  N  N  87  
HVL  C50  H50  SING  N  N  88  
HVL  O51  H51  SING  N  N  89  
HVL  O2   H52  SING  N  N  90  
#   #
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
HVL  InChI             InChI                 1.03   "InChI=1S/C30H52O4/c1-25(2)12-9-13-30(8,34-25)18-10-15-28(6)23(18)19(31)16-21-27(5)14-11-22(33)26(3,4)24(27)20(32)17-29(21,28)7/h18-24,31-33H,9-17H2,1-8H3/t18-,19+,20-,21+,22+,23-,24-,27+,28+,29+,30+/m0/s1"  
HVL  InChIKey          InChI                 1.03   QFJUYMMIBFBOJY-FAKBLDBGSA-N  
HVL  SMILES_CANONICAL  CACTVS                3.385  "CC1(C)CCC[C@@](C)(O1)[C@H]2CC[C@]3(C)[C@@H]2[C@H](O)C[C@@H]4[C@@]5(C)CC[C@@H](O)C(C)(C)[C@@H]5[C@@H](O)C[C@@]34C"  
HVL  SMILES            CACTVS                3.385  "CC1(C)CCC[C](C)(O1)[CH]2CC[C]3(C)[CH]2[CH](O)C[CH]4[C]5(C)CC[CH](O)C(C)(C)[CH]5[CH](O)C[C]34C"  
HVL  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.7  "C[C@@]1(CCCC(O1)(C)C)[C@H]2CC[C@@]3([C@@H]2[C@@H](C[C@H]4[C@]3(C[C@@H]([C@@H]5[C@@]4(CC[C@H](C5(C)C)O)C)O)C)O)C"  
HVL  SMILES            "OpenEye OEToolkits"  2.0.7  "CC1(CCCC(O1)(C)C2CCC3(C2C(CC4C3(CC(C5C4(CCC(C5(C)C)O)C)O)C)O)C)C"  
#
_pdbx_chem_comp_identifier.comp_id          HVL
_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~{R},5~{R},6~{S},8~{R},9~{R},10~{R},12~{R},13~{R},14~{R},17~{S})-4,4,8,10,14-pentamethyl-17-[(2~{R})-2,6,6-trimethyloxan-2-yl]-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1~{H}-cyclopenta[a]phenanthrene-3,6,12-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
HVL  "Create component"  2021-02-10  PDBJ  
HVL  "Initial release"   2022-03-23  RCSB  
##
