data_7Q2
#

_chem_comp.id                                   7Q2
_chem_comp.name                                 "(3E,5S,8R,9S,10R,13S,14S)-3-(2-azanylethoxyimino)-10,13-dimethyl-1,2,4,5,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-6,17-dione"
_chem_comp.type                                 non-polymer
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C21 H32 N2 O3"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        Istaroxime
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2022-02-24
_chem_comp.pdbx_modified_date                   2022-04-22
_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                       360.490
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    7Q2
_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       7WYS
_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
7Q2  CAA  C1   C  0  1  N  N  N   2.485  -18.286  54.619   5.819   0.222   0.635  CAA  7Q2   1  
7Q2  CAB  C2   C  0  1  N  N  N   3.037  -18.850  53.295   4.612   1.191   0.518  CAB  7Q2   2  
7Q2  CAD  C3   C  0  1  N  N  N   1.366  -19.224  54.923   5.297  -1.169   0.292  CAD  7Q2   3  
7Q2  CAE  C4   C  0  1  N  N  N   2.299  -21.358  54.281   3.782  -0.670  -1.604  CAE  7Q2   4  
7Q2  CAF  C5   C  0  1  N  N  S   1.359  -20.202  53.909   3.863  -0.984  -0.109  CAF  7Q2   5  
7Q2  CAG  C6   C  0  1  N  N  S   1.875  -19.498  52.763   3.413   0.255   0.711  CAG  7Q2   6  
7Q2  CAH  C7   C  0  1  N  N  N   0.008  -20.721  53.618   2.906  -2.111   0.229  CAH  7Q2   7  
7Q2  CAI  C8   C  0  1  N  N  R   2.204  -20.457  51.713   2.103   0.736   0.111  CAI  7Q2   8  
7Q2  CAJ  C9   C  0  1  N  N  N   2.878  -19.761  50.564   1.648   2.011   0.830  CAJ  7Q2   9  
7Q2  CAK  C10  C  0  1  N  N  N   0.126  -21.754  52.425   1.518  -1.694  -0.281  CAK  7Q2  10  
7Q2  CAL  C11  C  0  1  N  N  S   0.902  -21.080  51.216   1.063  -0.377   0.317  CAL  7Q2  11  
7Q2  CAM  C12  C  0  1  N  N  N   3.035  -20.681  49.487   0.256   2.368   0.356  CAM  7Q2  12  
7Q2  CAO  C13  C  0  1  N  N  N   2.138  -23.163  50.743  -0.026   0.376  -1.800  CAO  7Q2  13  
7Q2  CAP  C14  C  0  1  N  N  R   1.212  -22.085  50.165  -0.261   0.043  -0.325  CAP  7Q2  14  
7Q2  CAQ  C15  C  0  1  N  N  S   1.898  -21.396  49.011  -0.807   1.294   0.398  CAQ  7Q2  15  
7Q2  CAR  C16  C  0  1  N  N  N  -0.055  -22.726  49.668  -1.278  -1.094  -0.217  CAR  7Q2  16  
7Q2  CAS  C17  C  0  1  N  N  N   2.324  -22.433  47.994  -2.058   1.785  -0.339  CAS  7Q2  17  
7Q2  CAT  C18  C  0  1  N  N  N   0.302  -23.798  48.617  -2.559  -0.694  -0.957  CAT  7Q2  18  
7Q2  CAU  C19  C  0  1  N  N  N   1.219  -23.256  47.683  -3.043   0.639  -0.417  CAU  7Q2  19  
7Q2  CAX  C20  C  0  1  N  N  N  -0.149  -24.647  44.658  -6.484   0.023   0.330  CAX  7Q2  20  
7Q2  CAY  C21  C  0  1  N  N  N   0.460  -26.003  44.287  -7.375  -1.214   0.200  CAY  7Q2  21  
7Q2  NAV  N1   N  0  1  N  N  N   1.067  -23.610  46.407  -4.257   0.793  -0.042  NAV  7Q2  22  
7Q2  NAZ  N2   N  0  1  N  N  N   0.293  -26.284  42.852  -6.893  -2.263   1.107  NAZ  7Q2  23  
7Q2  OAC  O1   O  0  1  N  N  N   0.595  -19.156  55.874   5.912  -2.208   0.333  OAC  7Q2  24  
7Q2  OAN  O2   O  0  1  N  N  N   4.135  -20.847  48.973   0.002   3.479  -0.044  OAN  7Q2  25  
7Q2  OAW  O3   O  0  1  N  N  N  -0.077  -24.464  46.079  -5.165  -0.290  -0.121  OAW  7Q2  26  
7Q2  H1   H1   H  0  1  N  N  N   3.249  -18.308  55.410   6.601   0.511  -0.068  H1   7Q2  27  
7Q2  H2   H2   H  0  1  N  N  N   2.118  -17.257  54.491   6.210   0.233   1.653  H2   7Q2  28  
7Q2  H3   H3   H  0  1  N  N  N   3.853  -19.566  53.471   4.644   1.946   1.303  H3   7Q2  29  
7Q2  H4   H4   H  0  1  N  N  N   3.391  -18.047  52.631   4.586   1.660  -0.466  H4   7Q2  30  
7Q2  H5   H5   H  0  1  N  N  N   1.898  -21.890  55.156   4.188  -1.506  -2.174  H5   7Q2  31  
7Q2  H6   H6   H  0  1  N  N  N   2.377  -22.054  53.433   2.741  -0.511  -1.886  H6   7Q2  32  
7Q2  H7   H7   H  0  1  N  N  N   3.295  -20.958  54.520   4.358   0.230  -1.818  H7   7Q2  33  
7Q2  H8   H8   H  0  1  N  N  N   1.146  -18.760  52.397   3.294  -0.003   1.763  H8   7Q2  34  
7Q2  H9   H9   H  0  1  N  N  N  -0.656  -19.893  53.330   3.224  -3.029  -0.265  H9   7Q2  35  
7Q2  H10  H10  H  0  1  N  N  N  -0.398  -21.224  54.508   2.877  -2.261   1.308  H10  7Q2  36  
7Q2  H11  H11  H  0  1  N  N  N   2.861  -21.246  52.107   2.231   0.934  -0.953  H11  7Q2  37  
7Q2  H12  H12  H  0  1  N  N  N   3.865  -19.396  50.883   1.634   1.839   1.906  H12  7Q2  38  
7Q2  H13  H13  H  0  1  N  N  N   2.261  -18.911  50.235   2.334   2.825   0.599  H13  7Q2  39  
7Q2  H14  H14  H  0  1  N  N  N  -0.881  -22.050  52.095   1.554  -1.594  -1.366  H14  7Q2  40  
7Q2  H15  H15  H  0  1  N  N  N   0.677  -22.644  52.764   0.796  -2.469  -0.020  H15  7Q2  41  
7Q2  H16  H16  H  0  1  N  N  N   0.264  -20.290  50.794   0.899  -0.516   1.385  H16  7Q2  42  
7Q2  H17  H17  H  0  1  N  N  N   1.637  -23.665  51.584   0.365  -0.503  -2.312  H17  7Q2  43  
7Q2  H18  H18  H  0  1  N  N  N   2.372  -23.902  49.962  -0.968   0.675  -2.259  H18  7Q2  44  
7Q2  H19  H19  H  0  1  N  N  N   3.069  -22.695  51.097   0.692   1.192  -1.878  H19  7Q2  45  
7Q2  H20  H20  H  0  1  N  N  N   1.188  -20.703  48.536  -1.046   1.054   1.434  H20  7Q2  46  
7Q2  H21  H21  H  0  1  N  N  N  -0.700  -21.961  49.210  -0.863  -1.996  -0.667  H21  7Q2  47  
7Q2  H22  H22  H  0  1  N  N  N  -0.585  -23.197  50.509  -1.505  -1.281   0.832  H22  7Q2  48  
7Q2  H23  H23  H  0  1  N  N  N   3.135  -23.048  48.412  -2.503   2.616   0.206  H23  7Q2  49  
7Q2  H24  H24  H  0  1  N  N  N   2.678  -21.931  47.082  -1.788   2.107  -1.345  H24  7Q2  50  
7Q2  H25  H25  H  0  1  N  N  N  -0.611  -24.116  48.092  -2.351  -0.599  -2.023  H25  7Q2  51  
7Q2  H26  H26  H  0  1  N  N  N   0.758  -24.665  49.118  -3.324  -1.455  -0.801  H26  7Q2  52  
7Q2  H27  H27  H  0  1  N  N  N   0.410  -23.844  44.156  -6.893   0.831  -0.276  H27  7Q2  53  
7Q2  H28  H28  H  0  1  N  N  N  -1.201  -24.617  44.337  -6.446   0.335   1.374  H28  7Q2  54  
7Q2  H29  H29  H  0  1  N  N  N  -0.039  -26.792  44.868  -8.401  -0.952   0.460  H29  7Q2  55  
7Q2  H30  H30  H  0  1  N  N  N   1.533  -25.993  44.529  -7.343  -1.578  -0.827  H30  7Q2  56  
7Q2  H31  H31  H  0  1  N  N  N   0.698  -27.173  42.637  -6.852  -1.928   2.058  H31  7Q2  57  
7Q2  H32  H32  H  0  1  N  N  N  -0.681  -26.298  42.626  -7.465  -3.091   1.040  H32  7Q2  58  
#   #
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
7Q2  NAZ  CAY  SING  N  N   1  
7Q2  CAY  CAX  SING  N  N   2  
7Q2  CAX  OAW  SING  N  N   3  
7Q2  OAW  NAV  SING  N  N   4  
7Q2  NAV  CAU  DOUB  N  E   5  
7Q2  CAU  CAS  SING  N  N   6  
7Q2  CAU  CAT  SING  N  N   7  
7Q2  CAS  CAQ  SING  N  N   8  
7Q2  CAT  CAR  SING  N  N   9  
7Q2  OAN  CAM  DOUB  N  N  10  
7Q2  CAQ  CAM  SING  N  N  11  
7Q2  CAQ  CAP  SING  N  N  12  
7Q2  CAM  CAJ  SING  N  N  13  
7Q2  CAR  CAP  SING  N  N  14  
7Q2  CAP  CAO  SING  N  N  15  
7Q2  CAP  CAL  SING  N  N  16  
7Q2  CAJ  CAI  SING  N  N  17  
7Q2  CAL  CAI  SING  N  N  18  
7Q2  CAL  CAK  SING  N  N  19  
7Q2  CAI  CAG  SING  N  N  20  
7Q2  CAK  CAH  SING  N  N  21  
7Q2  CAG  CAB  SING  N  N  22  
7Q2  CAG  CAF  SING  N  N  23  
7Q2  CAB  CAA  SING  N  N  24  
7Q2  CAH  CAF  SING  N  N  25  
7Q2  CAF  CAE  SING  N  N  26  
7Q2  CAF  CAD  SING  N  N  27  
7Q2  CAA  CAD  SING  N  N  28  
7Q2  CAD  OAC  DOUB  N  N  29  
7Q2  CAA  H1   SING  N  N  30  
7Q2  CAA  H2   SING  N  N  31  
7Q2  CAB  H3   SING  N  N  32  
7Q2  CAB  H4   SING  N  N  33  
7Q2  CAE  H5   SING  N  N  34  
7Q2  CAE  H6   SING  N  N  35  
7Q2  CAE  H7   SING  N  N  36  
7Q2  CAG  H8   SING  N  N  37  
7Q2  CAH  H9   SING  N  N  38  
7Q2  CAH  H10  SING  N  N  39  
7Q2  CAI  H11  SING  N  N  40  
7Q2  CAJ  H12  SING  N  N  41  
7Q2  CAJ  H13  SING  N  N  42  
7Q2  CAK  H14  SING  N  N  43  
7Q2  CAK  H15  SING  N  N  44  
7Q2  CAL  H16  SING  N  N  45  
7Q2  CAO  H17  SING  N  N  46  
7Q2  CAO  H18  SING  N  N  47  
7Q2  CAO  H19  SING  N  N  48  
7Q2  CAQ  H20  SING  N  N  49  
7Q2  CAR  H21  SING  N  N  50  
7Q2  CAR  H22  SING  N  N  51  
7Q2  CAS  H23  SING  N  N  52  
7Q2  CAS  H24  SING  N  N  53  
7Q2  CAT  H25  SING  N  N  54  
7Q2  CAT  H26  SING  N  N  55  
7Q2  CAX  H27  SING  N  N  56  
7Q2  CAX  H28  SING  N  N  57  
7Q2  CAY  H29  SING  N  N  58  
7Q2  CAY  H30  SING  N  N  59  
7Q2  NAZ  H31  SING  N  N  60  
7Q2  NAZ  H32  SING  N  N  61  
#   #
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
7Q2  InChI             InChI                 1.03   "InChI=1S/C21H32N2O3/c1-20-7-5-13(23-26-10-9-22)11-17(20)18(24)12-14-15-3-4-19(25)21(15,2)8-6-16(14)20/h14-17H,3-12,22H2,1-2H3/b23-13+/t14-,15-,16-,17+,20+,21-/m0/s1"  
7Q2  InChIKey          InChI                 1.03   MPYLDWFDPHRTEG-PAAYLBSLSA-N  
7Q2  SMILES_CANONICAL  CACTVS                3.385  "C[C@]12CCC(\C[C@@H]1C(=O)C[C@@H]3[C@@H]2CC[C@@]4(C)[C@H]3CCC4=O)=N/OCCN"  
7Q2  SMILES            CACTVS                3.385  "C[C]12CCC(C[CH]1C(=O)C[CH]3[CH]2CC[C]4(C)[CH]3CCC4=O)=NOCCN"  
7Q2  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.7  "C[C@]12CC/C(=N\OCCN)/C[C@@H]1C(=O)C[C@@H]3[C@@H]2CC[C@]4([C@H]3CCC4=O)C"  
7Q2  SMILES            "OpenEye OEToolkits"  2.0.7  "CC12CCC(=NOCCN)CC1C(=O)CC3C2CCC4(C3CCC4=O)C"  
#
_pdbx_chem_comp_identifier.comp_id          7Q2
_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~{E},5~{S},8~{R},9~{S},10~{R},13~{S},14~{S})-3-(2-azanylethoxyimino)-10,13-dimethyl-1,2,4,5,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-6,17-dione"
#
_pdbx_chem_comp_synonyms.ordinal     1
_pdbx_chem_comp_synonyms.comp_id     7Q2
_pdbx_chem_comp_synonyms.name        Istaroxime
_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
7Q2  "Create component"  2022-02-24  PDBJ  
7Q2  "Initial release"   2022-04-27  RCSB  
##
