data_6JI
#

_chem_comp.id                                   6JI
_chem_comp.name                                 "5-[(1R,2S,4R,6R,7R,10S,11S,14S,16R)-14-hydroxy-7,11-dimethyl-3-oxapentacyclo[8.8.0.02,4.02,7.011,16]octadecan-6-yl]pyran-2-one"
_chem_comp.type                                 non-polymer
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C24 H32 O4"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        Resibufogenin
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2022-02-15
_chem_comp.pdbx_modified_date                   2022-02-25
_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                       384.508
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    6JI
_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       7W0Z
_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
6JI  O4   O1   O  0  1  N  N  N  28.116  37.221  44.098   1.408  -1.370  -0.015  O4   6JI   1  
6JI  C4   C1   C  0  1  N  N  N  30.272  30.177  45.700  -4.454   1.009  -1.160  C4   6JI   2  
6JI  C3   C2   C  0  1  N  N  N  29.568  31.447  46.170  -4.221   1.354   0.313  C3   6JI   3  
6JI  O3   O2   O  0  1  N  N  N  29.407  40.920  48.703   4.905  -1.283  -0.335  O3   6JI   4  
6JI  C2   C3   C  0  1  N  N  S  29.694  32.603  45.160  -3.192   0.390   0.906  C2   6JI   5  
6JI  O2   O3   O  0  1  N  N  N  29.608  43.012  48.099   6.739  -0.975   0.878  O2   6JI   6  
6JI  C1   C4   C  0  1  N  N  N  31.185  32.973  45.027  -2.954   0.739   2.377  C1   6JI   7  
6JI  O1   O4   O  0  1  N  N  N  30.731  29.340  43.464  -6.205  -0.542  -0.554  O1   6JI   8  
6JI  C10  C5   C  0  1  N  N  R  29.059  34.933  44.510  -0.850  -0.450   0.755  C10  6JI   9  
6JI  C11  C6   C  0  1  N  N  S  28.846  33.841  45.568  -1.877   0.503   0.136  C11  6JI  10  
6JI  C12  C7   C  0  1  N  N  N  29.022  34.368  47.003  -1.338   1.931   0.204  C12  6JI  11  
6JI  C13  C8   C  0  1  N  N  N  29.789  35.701  47.110  -0.092   2.046  -0.676  C13  6JI  12  
6JI  C14  C9   C  0  1  N  N  R  29.238  36.854  46.240   1.020   1.147  -0.131  C14  6JI  13  
6JI  C15  C10  C  0  1  N  N  N  30.386  37.713  45.693   1.599   1.703   1.172  C15  6JI  14  
6JI  C16  C11  C  0  1  N  N  R  28.160  37.791  46.918   2.113   1.007  -1.224  C16  6JI  15  
6JI  C17  C12  C  0  1  N  N  N  28.555  39.227  47.186   3.396   0.482  -0.632  C17  6JI  16  
6JI  C18  C13  C  0  1  N  N  N  28.385  40.214  46.222   4.206   1.323   0.150  C18  6JI  17  
6JI  C19  C14  C  0  1  N  N  N  28.740  41.532  46.471   5.363   0.826   0.674  C19  6JI  18  
6JI  C20  C15  C  0  1  N  N  N  29.267  41.909  47.749   5.709  -0.513   0.417  C20  6JI  19  
6JI  C21  C16  C  0  1  N  N  N  29.060  39.613  48.442   3.768  -0.796  -0.853  C21  6JI  20  
6JI  C22  C17  C  0  1  N  N  N  26.838  37.616  46.143   1.490  -0.029  -2.193  C22  6JI  21  
6JI  C23  C18  C  0  1  N  N  R  27.117  36.685  44.994   0.795  -1.045  -1.262  C23  6JI  22  
6JI  C24  C19  C  0  1  N  N  S  28.494  36.207  45.080   0.481  -0.287   0.036  C24  6JI  23  
6JI  C5   C20  C  0  1  N  N  S  29.685  29.658  44.403  -4.975  -0.426  -1.270  C5   6JI  24  
6JI  C6   C21  C  0  1  N  N  N  28.702  30.645  43.797  -3.945  -1.389  -0.677  C6   6JI  25  
6JI  C7   C22  C  0  1  N  N  R  29.159  32.110  43.785  -3.714  -1.046   0.796  C7   6JI  26  
6JI  C8   C23  C  0  1  N  N  N  28.043  32.999  43.229  -2.687  -2.013   1.388  C8   6JI  27  
6JI  C9   C24  C  0  1  N  N  N  28.392  34.487  43.211  -1.361  -1.885   0.633  C9   6JI  28  
6JI  H1   H1   H  0  1  N  N  N  30.166  29.403  46.474  -5.188   1.695  -1.582  H1   6JI  29  
6JI  H2   H2   H  0  1  N  N  N  31.339  30.397  45.546  -3.516   1.098  -1.707  H2   6JI  30  
6JI  H3   H3   H  0  1  N  N  N  30.013  31.764  47.125  -3.850   2.375   0.392  H3   6JI  31  
6JI  H4   H4   H  0  1  N  N  N  28.501  31.224  46.319  -5.160   1.265   0.859  H4   6JI  32  
6JI  H5   H5   H  0  1  N  N  N  31.565  33.322  45.999  -2.576   1.759   2.452  H5   6JI  33  
6JI  H6   H6   H  0  1  N  N  N  31.755  32.088  44.707  -3.893   0.658   2.926  H6   6JI  34  
6JI  H7   H7   H  0  1  N  N  N  31.299  33.773  44.280  -2.225   0.049   2.801  H7   6JI  35  
6JI  H8   H8   H  0  1  N  N  N  31.335  28.723  43.859  -6.906   0.041  -0.877  H8   6JI  36  
6JI  H9   H9   H  0  1  N  N  N  30.138  35.058  44.336  -0.722  -0.207   1.810  H9   6JI  37  
6JI  H10  H10  H  0  1  N  N  N  27.794  33.530  45.482  -2.043   0.230  -0.906  H10  6JI  38  
6JI  H11  H11  H  0  1  N  N  N  28.023  34.511  47.440  -2.100   2.625  -0.153  H11  6JI  39  
6JI  H12  H12  H  0  1  N  N  N  29.570  33.610  47.582  -1.079   2.174   1.234  H12  6JI  40  
6JI  H13  H13  H  0  1  N  N  N  30.831  35.518  46.810  -0.338   1.741  -1.693  H13  6JI  41  
6JI  H14  H14  H  0  1  N  N  N  29.761  36.025  48.161   0.252   3.080  -0.683  H14  6JI  42  
6JI  H15  H15  H  0  1  N  N  N  30.925  38.181  46.530   2.007   2.698   0.993  H15  6JI  43  
6JI  H16  H16  H  0  1  N  N  N  31.078  37.078  45.121   0.811   1.764   1.922  H16  6JI  44  
6JI  H17  H17  H  0  1  N  N  N  29.978  38.495  45.036   2.390   1.044   1.528  H17  6JI  45  
6JI  H18  H18  H  0  1  N  N  N  27.978  37.345  47.907   2.282   1.959  -1.727  H18  6JI  46  
6JI  H19  H19  H  0  1  N  N  N  27.969  39.950  45.261   3.918   2.348   0.332  H19  6JI  47  
6JI  H20  H20  H  0  1  N  N  N  28.619  42.277  45.698   6.003   1.451   1.278  H20  6JI  48  
6JI  H21  H21  H  0  1  N  N  N  29.178  38.869  49.216   3.141  -1.437  -1.455  H21  6JI  49  
6JI  H22  H22  H  0  1  N  N  N  26.491  38.589  45.764   0.762   0.450  -2.848  H22  6JI  50  
6JI  H23  H23  H  0  1  N  N  N  26.070  37.184  46.801   2.267  -0.517  -2.781  H23  6JI  51  
6JI  H24  H24  H  0  1  N  N  N  26.318  36.027  44.622   0.082  -1.740  -1.705  H24  6JI  52  
6JI  H25  H25  H  0  1  N  N  N  29.130  28.737  44.634  -5.140  -0.672  -2.319  H25  6JI  53  
6JI  H26  H26  H  0  1  N  N  N  27.766  30.587  44.371  -4.316  -2.411  -0.757  H26  6JI  54  
6JI  H27  H27  H  0  1  N  N  N  28.514  30.340  42.757  -3.007  -1.299  -1.223  H27  6JI  55  
6JI  H28  H28  H  0  1  N  N  N  30.000  32.175  43.079  -4.653  -1.134   1.342  H28  6JI  56  
6JI  H29  H29  H  0  1  N  N  N  27.147  32.860  43.851  -2.529  -1.775   2.440  H29  6JI  57  
6JI  H30  H30  H  0  1  N  N  N  27.827  32.681  42.198  -3.057  -3.034   1.299  H30  6JI  58  
6JI  H31  H31  H  0  1  N  N  N  29.079  34.681  42.374  -1.515  -2.129  -0.418  H31  6JI  59  
6JI  H32  H32  H  0  1  N  N  N  27.468  35.067  43.069  -0.630  -2.570   1.063  H32  6JI  60  
#   #
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
6JI  C9   C8   SING  N  N   1  
6JI  C9   C10  SING  N  N   2  
6JI  C8   C7   SING  N  N   3  
6JI  O1   C5   SING  N  N   4  
6JI  C7   C6   SING  N  N   5  
6JI  C7   C2   SING  N  N   6  
6JI  C6   C5   SING  N  N   7  
6JI  O4   C23  SING  N  N   8  
6JI  O4   C24  SING  N  N   9  
6JI  C5   C4   SING  N  N  10  
6JI  C10  C24  SING  N  N  11  
6JI  C10  C11  SING  N  N  12  
6JI  C23  C24  SING  N  N  13  
6JI  C23  C22  SING  N  N  14  
6JI  C1   C2   SING  N  N  15  
6JI  C24  C14  SING  N  N  16  
6JI  C2   C11  SING  N  N  17  
6JI  C2   C3   SING  N  N  18  
6JI  C11  C12  SING  N  N  19  
6JI  C15  C14  SING  N  N  20  
6JI  C4   C3   SING  N  N  21  
6JI  C22  C16  SING  N  N  22  
6JI  C18  C19  DOUB  N  N  23  
6JI  C18  C17  SING  N  N  24  
6JI  C14  C16  SING  N  N  25  
6JI  C14  C13  SING  N  N  26  
6JI  C19  C20  SING  N  N  27  
6JI  C16  C17  SING  N  N  28  
6JI  C12  C13  SING  N  N  29  
6JI  C17  C21  DOUB  N  N  30  
6JI  C20  O2   DOUB  N  N  31  
6JI  C20  O3   SING  N  N  32  
6JI  C21  O3   SING  N  N  33  
6JI  C4   H1   SING  N  N  34  
6JI  C4   H2   SING  N  N  35  
6JI  C3   H3   SING  N  N  36  
6JI  C3   H4   SING  N  N  37  
6JI  C1   H5   SING  N  N  38  
6JI  C1   H6   SING  N  N  39  
6JI  C1   H7   SING  N  N  40  
6JI  O1   H8   SING  N  N  41  
6JI  C10  H9   SING  N  N  42  
6JI  C11  H10  SING  N  N  43  
6JI  C12  H11  SING  N  N  44  
6JI  C12  H12  SING  N  N  45  
6JI  C13  H13  SING  N  N  46  
6JI  C13  H14  SING  N  N  47  
6JI  C15  H15  SING  N  N  48  
6JI  C15  H16  SING  N  N  49  
6JI  C15  H17  SING  N  N  50  
6JI  C16  H18  SING  N  N  51  
6JI  C18  H19  SING  N  N  52  
6JI  C19  H20  SING  N  N  53  
6JI  C21  H21  SING  N  N  54  
6JI  C22  H22  SING  N  N  55  
6JI  C22  H23  SING  N  N  56  
6JI  C23  H24  SING  N  N  57  
6JI  C5   H25  SING  N  N  58  
6JI  C6   H26  SING  N  N  59  
6JI  C6   H27  SING  N  N  60  
6JI  C7   H28  SING  N  N  61  
6JI  C8   H29  SING  N  N  62  
6JI  C8   H30  SING  N  N  63  
6JI  C9   H31  SING  N  N  64  
6JI  C9   H32  SING  N  N  65  
#   #
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
6JI  InChI             InChI                 1.03   "InChI=1S/C24H32O4/c1-22-9-7-16(25)11-15(22)4-5-18-17(22)8-10-23(2)19(12-20-24(18,23)28-20)14-3-6-21(26)27-13-14/h3,6,13,15-20,25H,4-5,7-12H2,1-2H3/t15-,16+,17+,18-,19-,20-,22+,23-,24-/m1/s1"  
6JI  InChIKey          InChI                 1.03   ATLJNLYIJOCWJE-CWMZOUAVSA-N  
6JI  SMILES_CANONICAL  CACTVS                3.385  "C[C@]12CC[C@H](O)C[C@H]1CC[C@@H]3[C@@H]2CC[C@]4(C)[C@H](C[C@H]5O[C@@]345)C6=COC(=O)C=C6"  
6JI  SMILES            CACTVS                3.385  "C[C]12CC[CH](O)C[CH]1CC[CH]3[CH]2CC[C]4(C)[CH](C[CH]5O[C]345)C6=COC(=O)C=C6"  
6JI  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.7  "C[C@]12CC[C@@H](C[C@H]1CC[C@@H]3[C@@H]2CC[C@]4([C@]35[C@H](O5)C[C@@H]4C6=COC(=O)C=C6)C)O"  
6JI  SMILES            "OpenEye OEToolkits"  2.0.7  "CC12CCC(CC1CCC3C2CCC4(C35C(O5)CC4C6=COC(=O)C=C6)C)O"  
#
_pdbx_chem_comp_synonyms.ordinal     1
_pdbx_chem_comp_synonyms.comp_id     6JI
_pdbx_chem_comp_synonyms.name        Resibufogenin
_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
6JI  "Create component"  2022-02-15  PDBJ  
6JI  "Initial release"   2022-03-02  RCSB  
##
