data_J0A
#

_chem_comp.id                                   J0A
_chem_comp.name                                 "(13alpha,17alpha)-2-methoxyestra-1,3,5,7,9,11-hexaene-3,17-diyl disulfamate"
_chem_comp.type                                 NON-POLYMER
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C19 H22 N2 O7 S2"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        ?
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2018-08-01
_chem_comp.pdbx_modified_date                   2019-03-22
_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                       454.517
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    J0A
_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       6E8X
_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
J0A  CAY  C1   C  0  1  N  N  N  -3.734   0.954  13.772  -3.148   3.540  -0.227  CAY  J0A   1  
J0A  OAX  O1   O  0  1  N  N  N  -3.334   2.252  13.442  -3.899   2.409   0.218  OAX  J0A   2  
J0A  CAB  C2   C  0  1  Y  N  N  -3.858   3.437  13.960  -3.253   1.213   0.251  CAB  J0A   3  
J0A  CAA  C3   C  0  1  Y  N  N  -3.210   4.579  13.555  -1.943   1.144  -0.125  CAA  J0A   4  
J0A  CAF  C4   C  0  1  Y  N  N  -3.778   5.782  14.019  -1.272  -0.087  -0.091  CAF  J0A   5  
J0A  CAJ  C5   C  0  1  Y  N  N  -3.202   7.003  13.665   0.082  -0.196  -0.479  CAJ  J0A   6  
J0A  CAN  C6   C  0  1  N  N  N  -1.940   7.005  12.761   0.840   0.975  -0.967  CAN  J0A   7  
J0A  CAM  C7   C  0  1  N  N  N  -1.489   8.366  12.158   2.180   0.993  -0.834  CAM  J0A   8  
J0A  CAL  C8   C  0  1  N  N  S  -2.303   9.667  12.442   2.794  -0.201  -0.193  CAL  J0A   9  
J0A  CAR  C9   C  0  1  N  N  N  -3.285  10.114  11.349   2.477  -0.187   1.304  CAR  J0A  10  
J0A  CAQ  C10  C  0  1  N  N  S  -1.494  10.833  12.856   4.284  -0.442  -0.384  CAQ  J0A  11  
J0A  OAS  O2   O  0  1  N  N  N  -0.959  11.440  11.736   5.024   0.168   0.675  OAS  J0A  12  
J0A  SAT  S1   S  0  1  N  N  N   0.627  11.758  11.674   6.370   0.733   0.244  SAT  J0A  13  
J0A  OAU  O3   O  0  1  N  N  N   1.184  10.856  10.441   7.047   1.110   1.436  OAU  J0A  14  
J0A  OAV  O4   O  0  1  N  N  N   1.372  11.450  13.075   6.908  -0.185  -0.698  OAV  J0A  15  
J0A  NAW  N1   N  0  1  N  N  N   0.812  13.356  11.122   6.070   2.134  -0.586  NAW  J0A  16  
J0A  CAP  C11  C  0  1  N  N  N  -2.459  11.751  13.661   4.453  -1.983  -0.343  CAP  J0A  17  
J0A  CAO  C12  C  0  1  N  N  N  -3.498  10.735  14.437   3.021  -2.577  -0.227  CAO  J0A  18  
J0A  CAK  C13  C  0  1  N  N  S  -3.014   9.477  13.687   2.145  -1.469  -0.816  CAK  J0A  19  
J0A  CAI  C14  C  0  1  Y  N  N  -3.751   8.233  14.135   0.710  -1.444  -0.412  CAI  J0A  20  
J0A  CAH  C15  C  0  1  Y  N  N  -4.933   8.173  15.015   0.019  -2.564   0.009  CAH  J0A  21  
J0A  CAG  C16  C  0  1  Y  N  N  -5.477   6.844  15.332  -1.293  -2.482   0.377  CAG  J0A  22  
J0A  CAE  C17  C  0  1  Y  N  N  -4.897   5.734  14.807  -1.963  -1.248   0.337  CAE  J0A  23  
J0A  CAD  C18  C  0  1  Y  N  N  -5.506   4.583  15.215  -3.313  -1.145   0.718  CAD  J0A  24  
J0A  CAC  C19  C  0  1  Y  N  N  -4.915   3.481  14.766  -3.938   0.066   0.678  CAC  J0A  25  
J0A  OAZ  O5   O  0  1  N  N  N  -5.555   2.347  15.157  -5.242   0.163   1.052  OAZ  J0A  26  
J0A  SBA  S2   S  0  1  N  N  N  -5.441   1.370  16.472  -6.229  -0.046  -0.087  SBA  J0A  27  
J0A  OBB  O6   O  0  1  N  N  N  -6.966   1.508  16.960  -7.512   0.285   0.428  OBB  J0A  28  
J0A  OBC  O7   O  0  1  N  N  N  -4.585   1.632  17.738  -5.664   0.585  -1.229  OBC  J0A  29  
J0A  NBD  N2   N  0  1  N  N  N  -4.863  -0.142  16.179  -6.261  -1.668  -0.418  NBD  J0A  30  
J0A  H1   H1   H  0  1  N  N  N  -3.136   0.229  13.200  -2.798   3.367  -1.244  H1   J0A  31  
J0A  H2   H2   H  0  1  N  N  N  -3.582   0.786  14.848  -3.781   4.427  -0.205  H2   J0A  32  
J0A  H3   H3   H  0  1  N  N  N  -4.799   0.825  13.528  -2.292   3.689   0.431  H3   J0A  33  
J0A  H4   H4   H  0  1  N  N  N  -2.331   4.556  12.928  -1.424   2.035  -0.449  H4   J0A  34  
J0A  H5   H5   H  0  1  N  N  N  -1.395   6.095  12.558   0.325   1.806  -1.427  H5   J0A  35  
J0A  H6   H6   H  0  1  N  N  N  -0.606   8.411  11.538   2.775   1.828  -1.172  H6   J0A  36  
J0A  H7   H7   H  0  1  N  N  N  -3.793  11.036  11.667   1.397  -0.222   1.447  H7   J0A  37  
J0A  H8   H8   H  0  1  N  N  N  -2.734  10.302  10.416   2.935  -1.054   1.781  H8   J0A  38  
J0A  H9   H9   H  0  1  N  N  N  -4.031   9.323  11.181   2.873   0.725   1.750  H9   J0A  39  
J0A  H10  H10  H  0  1  N  N  N  -0.695  10.497  13.533   4.609  -0.051  -1.348  H10  J0A  40  
J0A  H11  H11  H  0  1  N  N  N   0.491  13.991  11.824   6.720   2.854  -0.574  H11  J0A  41  
J0A  H12  H12  H  0  1  N  N  N   1.777  13.532  10.930   5.245   2.234  -1.086  H12  J0A  42  
J0A  H13  H13  H  0  1  N  N  N  -1.897  12.354  14.389   4.930  -2.331  -1.259  H13  J0A  43  
J0A  H14  H14  H  0  1  N  N  N  -3.010  12.417  12.981   5.049  -2.271   0.523  H14  J0A  44  
J0A  H15  H15  H  0  1  N  N  N  -3.323  10.685  15.522   2.933  -3.491  -0.813  H15  J0A  45  
J0A  H16  H16  H  0  1  N  N  N  -4.555  10.971  14.247   2.763  -2.763   0.816  H16  J0A  46  
J0A  H17  H17  H  0  1  N  N  N  -2.122   9.312  14.310   2.232  -1.444  -1.902  H17  J0A  47  
J0A  H18  H18  H  0  1  N  N  N  -5.382   9.071  15.412   0.523  -3.518   0.047  H18  J0A  48  
J0A  H19  H19  H  0  1  N  N  N  -6.336   6.751  15.981  -1.817  -3.369   0.700  H19  J0A  49  
J0A  H20  H20  H  0  1  N  N  N  -6.385   4.569  15.843  -3.852  -2.023   1.044  H20  J0A  50  
J0A  H21  H21  H  0  1  N  N  N  -4.830  -0.659  17.035  -5.705  -2.278   0.092  H21  J0A  51  
J0A  H22  H22  H  0  1  N  N  N  -5.464  -0.609  15.531  -6.836  -2.009  -1.121  H22  J0A  52  
#   #
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
J0A  OAU  SAT  DOUB  N  N   1  
J0A  NAW  SAT  SING  N  N   2  
J0A  CAR  CAL  SING  N  N   3  
J0A  SAT  OAS  SING  N  N   4  
J0A  SAT  OAV  DOUB  N  N   5  
J0A  OAS  CAQ  SING  N  N   6  
J0A  CAM  CAL  SING  N  N   7  
J0A  CAM  CAN  DOUB  N  N   8  
J0A  CAL  CAQ  SING  N  N   9  
J0A  CAL  CAK  SING  N  N  10  
J0A  CAN  CAJ  SING  N  N  11  
J0A  CAQ  CAP  SING  N  N  12  
J0A  OAX  CAY  SING  N  N  13  
J0A  OAX  CAB  SING  N  N  14  
J0A  CAA  CAB  DOUB  Y  N  15  
J0A  CAA  CAF  SING  Y  N  16  
J0A  CAP  CAO  SING  N  N  17  
J0A  CAJ  CAF  DOUB  Y  N  18  
J0A  CAJ  CAI  SING  Y  N  19  
J0A  CAK  CAI  SING  N  N  20  
J0A  CAK  CAO  SING  N  N  21  
J0A  CAB  CAC  SING  Y  N  22  
J0A  CAF  CAE  SING  Y  N  23  
J0A  CAI  CAH  DOUB  Y  N  24  
J0A  CAC  OAZ  SING  N  N  25  
J0A  CAC  CAD  DOUB  Y  N  26  
J0A  CAE  CAD  SING  Y  N  27  
J0A  CAE  CAG  DOUB  Y  N  28  
J0A  CAH  CAG  SING  Y  N  29  
J0A  OAZ  SBA  SING  N  N  30  
J0A  NBD  SBA  SING  N  N  31  
J0A  SBA  OBB  DOUB  N  N  32  
J0A  SBA  OBC  DOUB  N  N  33  
J0A  CAY  H1   SING  N  N  34  
J0A  CAY  H2   SING  N  N  35  
J0A  CAY  H3   SING  N  N  36  
J0A  CAA  H4   SING  N  N  37  
J0A  CAN  H5   SING  N  N  38  
J0A  CAM  H6   SING  N  N  39  
J0A  CAR  H7   SING  N  N  40  
J0A  CAR  H8   SING  N  N  41  
J0A  CAR  H9   SING  N  N  42  
J0A  CAQ  H10  SING  N  N  43  
J0A  NAW  H11  SING  N  N  44  
J0A  NAW  H12  SING  N  N  45  
J0A  CAP  H13  SING  N  N  46  
J0A  CAP  H14  SING  N  N  47  
J0A  CAO  H15  SING  N  N  48  
J0A  CAO  H16  SING  N  N  49  
J0A  CAK  H17  SING  N  N  50  
J0A  CAH  H18  SING  N  N  51  
J0A  CAG  H19  SING  N  N  52  
J0A  CAD  H20  SING  N  N  53  
J0A  NBD  H21  SING  N  N  54  
J0A  NBD  H22  SING  N  N  55  
#   #
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
J0A  SMILES            ACDLabs               12.01  "COc1c(cc4c(c1)c2c(C3C(C=C2)(C(CC3)OS(=O)(=O)N)C)cc4)OS(=O)(=O)N"  
J0A  InChI             InChI                 1.03   "InChI=1S/C19H22N2O7S2/c1-19-8-7-12-13(15(19)5-6-18(19)28-30(21,24)25)4-3-11-9-17(27-29(20,22)23)16(26-2)10-14(11)12/h3-4,7-10,15,18H,5-6H2,1-2H3,(H2,20,22,23)(H2,21,24,25)/t15-,18-,19-/m0/s1"  
J0A  InChIKey          InChI                 1.03   MQPSRRDAYXSQTH-SNRMKQJTSA-N  
J0A  SMILES_CANONICAL  CACTVS                3.385  "COc1cc2c(ccc3[C@@H]4CC[C@H](O[S](N)(=O)=O)[C@@]4(C)C=Cc23)cc1O[S](N)(=O)=O"  
J0A  SMILES            CACTVS                3.385  "COc1cc2c(ccc3[CH]4CC[CH](O[S](N)(=O)=O)[C]4(C)C=Cc23)cc1O[S](N)(=O)=O"  
J0A  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.6  "C[C@]12C=Cc3c(ccc4c3cc(c(c4)OS(=O)(=O)N)OC)[C@@H]1CC[C@@H]2OS(=O)(=O)N"  
J0A  SMILES            "OpenEye OEToolkits"  2.0.6  "CC12C=Cc3c(ccc4c3cc(c(c4)OS(=O)(=O)N)OC)C1CCC2OS(=O)(=O)N"  
#   #
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
J0A  "SYSTEMATIC NAME"  ACDLabs               12.01  "(13alpha,17alpha)-2-methoxyestra-1,3,5,7,9,11-hexaene-3,17-diyl disulfamate"  
J0A  "SYSTEMATIC NAME"  "OpenEye OEToolkits"  2.0.6  "[(13~{S},14~{S},17~{S})-2-methoxy-13-methyl-3-sulfamoyloxy-14,15,16,17-tetrahydrocyclopenta[a]phenanthren-17-yl] sulfamate"  
#   #
loop_
_pdbx_chem_comp_audit.comp_id
_pdbx_chem_comp_audit.action_type
_pdbx_chem_comp_audit.date
_pdbx_chem_comp_audit.processing_site
J0A  "Create component"  2018-08-01  RCSB  
J0A  "Initial release"   2019-03-27  RCSB  
##
