data_2S0
#

_chem_comp.id                                   2S0
_chem_comp.name                                 
;[(8S,11R,13S,14S,17R)-17-acetyl-11-[4-(dimethylamino)phenyl]-13-methyl-3-oxo-1,2,6,7,8,11,12,14,15,16-decahydrocyclopen
ta[a]phenanthren-17-yl] acetate
;

_chem_comp.type                                 NON-POLYMER
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C30 H37 N O4"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        "ulipristal acetate"
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2014-06-19
_chem_comp.pdbx_modified_date                   2020-06-17
_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                       475.619
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    2S0
_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       4OAR
_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
2S0  C1   C1   C  0  1  N  N  N  14.612  26.442  16.763  -3.427  -0.661  -1.524  C1   2S0   1  
2S0  C2   C2   C  0  1  N  N  N  14.822  27.818  17.348  -4.330  -1.824  -1.947  C2   2S0   2  
2S0  C3   C3   C  0  1  N  N  N  14.444  29.067  16.402  -5.259  -2.189  -0.821  C3   2S0   3  
2S0  C4   C4   C  0  1  N  N  N  14.001  28.807  15.120  -4.840  -2.130   0.520  C4   2S0   4  
2S0  C5   C5   C  0  1  N  N  N  13.905  27.512  14.577  -3.642  -1.595   0.842  C5   2S0   5  
2S0  C6   C6   C  0  1  N  N  N  13.395  27.443  13.136  -3.134  -1.587   2.263  C6   2S0   6  
2S0  C7   C7   C  0  1  N  N  N  14.067  26.336  12.325  -1.658  -1.984   2.230  C7   2S0   7  
2S0  C8   C8   C  0  1  N  N  S  14.230  25.009  13.045  -0.846  -1.048   1.352  C8   2S0   8  
2S0  C9   C9   C  0  1  N  N  N  14.527  25.045  14.590  -1.513  -0.729   0.038  C9   2S0   9  
2S0  C10  C10  C  0  1  N  N  N  14.352  26.323  15.300  -2.797  -0.997  -0.191  C10  2S0  10  
2S0  C11  C11  C  0  1  N  N  R  14.982  23.701  15.311  -0.731  -0.049  -1.067  C11  2S0  11  
2S0  C12  C12  C  0  1  N  N  N  15.427  22.652  14.433   0.669  -0.666  -1.206  C12  2S0  12  
2S0  C13  C13  C  0  1  N  N  S  14.864  22.476  13.003   1.299  -0.668   0.176  C13  2S0  13  
2S0  C14  C14  C  0  1  N  N  S  14.858  23.801  12.301   0.504  -1.681   1.042  C14  2S0  14  
2S0  C15  C15  C  0  1  N  N  N  14.640  23.492  10.822   1.423  -1.840   2.261  C15  2S0  15  
2S0  C16  C16  C  0  1  N  N  N  15.260  22.088  10.672   2.839  -1.895   1.629  C16  2S0  16  
2S0  C17  C17  C  0  1  N  N  R  15.736  21.648  12.084   2.738  -1.173   0.247  C17  2S0  17  
2S0  C18  C18  C  0  1  N  N  N  13.477  21.828  13.125   1.207   0.730   0.791  C18  2S0  18  
2S0  C20  C20  C  0  1  N  N  N  15.943  20.123  12.282   3.710  -0.023   0.186  C20  2S0  19  
2S0  C21  C21  C  0  1  N  N  N  16.692  19.526  13.465   4.207   0.474  -1.146  C21  2S0  20  
2S0  O3   O3   O  0  1  N  N  N  14.515  30.249  16.890  -6.394  -2.541  -1.075  O3   2S0  21  
2S0  O20  O20  O  0  1  N  N  N  15.518  19.312  11.497   4.090   0.500   1.206  O20  2S0  22  
2S0  C32  C32  C  0  1  Y  N  N  13.748  23.095  16.133  -0.596   1.418  -0.750  C32  2S0  23  
2S0  C33  C33  C  0  1  Y  N  N  12.478  23.653  16.027  -1.408   1.993   0.211  C33  2S0  24  
2S0  C34  C34  C  0  1  Y  N  N  11.391  23.080  16.673  -1.288   3.337   0.504  C34  2S0  25  
2S0  C35  C35  C  0  1  Y  N  N  11.566  21.933  17.441  -0.349   4.112  -0.166  C35  2S0  26  
2S0  C36  C36  C  0  1  Y  N  N  12.823  21.360  17.556   0.465   3.531  -1.130  C36  2S0  27  
2S0  C37  C37  C  0  1  Y  N  N  13.906  21.943  16.903   0.343   2.185  -1.415  C37  2S0  28  
2S0  N38  N38  N  0  1  N  N  N  10.495  21.388  18.114  -0.225   5.471   0.128  N38  2S0  29  
2S0  C39  C39  C  0  1  N  N  N   9.210  21.813  17.931   0.765   6.287  -0.580  C39  2S0  30  
2S0  C40  C40  C  0  1  N  N  N  10.643  20.385  19.022  -1.085   6.082   1.145  C40  2S0  31  
2S0  C31  C31  C  0  1  N  N  N  19.815  22.043  11.614   4.590  -3.607  -1.986  C31  2S0  32  
2S0  C30  C30  C  0  1  N  N  N  18.443  21.406  11.511   4.220  -2.677  -0.860  C30  2S0  33  
2S0  O30  O30  O  0  1  N  N  N  18.327  20.397  10.791   5.018  -2.440   0.015  O30  2S0  34  
2S0  O17  O17  O  0  1  N  N  N  17.255  21.966  12.174   3.003  -2.111  -0.830  O17  2S0  35  
2S0  H1   H1   H  0  1  N  N  N  13.751  25.996  17.283  -2.646  -0.515  -2.271  H1   2S0  36  
2S0  H2   H2   H  0  1  N  N  N  15.886  27.910  17.613  -4.916  -1.528  -2.817  H2   2S0  37  
2S0  H3   H3   H  0  1  N  N  N  13.712  29.643  14.500  -5.481  -2.514   1.299  H3   2S0  38  
2S0  H4   H4   H  0  1  N  N  N  13.593  28.408  12.646  -3.238  -0.588   2.687  H4   2S0  39  
2S0  H5   H5   H  0  1  N  N  N  12.311  27.257  13.155  -3.697  -2.303   2.861  H5   2S0  40  
2S0  H6   H6   H  0  1  N  N  N  15.067  26.689  12.033  -1.260  -1.956   3.245  H6   2S0  41  
2S0  H7   H7   H  0  1  N  N  N  13.462  26.161  11.423  -1.571  -3.000   1.844  H7   2S0  42  
2S0  H8   H8   H  0  1  N  N  N  13.180  24.681  13.071  -0.670  -0.119   1.894  H8   2S0  43  
2S0  H10  H10  H  0  1  N  N  N  15.776  23.952  16.030  -1.267  -0.163  -2.009  H10  2S0  44  
2S0  H11  H11  H  0  1  N  N  N  15.228  21.707  14.959   0.589  -1.687  -1.579  H11  2S0  45  
2S0  H12  H12  H  0  1  N  N  N  16.513  22.787  14.320   1.273  -0.068  -1.889  H12  2S0  46  
2S0  H13  H13  H  0  1  N  N  N  15.925  24.068  12.316   0.379  -2.625   0.512  H13  2S0  47  
2S0  H14  H14  H  0  1  N  N  N  15.157  24.224  10.184   1.331  -0.982   2.927  H14  2S0  48  
2S0  H15  H15  H  0  1  N  N  N  13.569  23.481  10.573   1.199  -2.764   2.793  H15  2S0  49  
2S0  H16  H16  H  0  1  N  N  N  14.508  21.382  10.290   3.554  -1.377   2.268  H16  2S0  50  
2S0  H17  H17  H  0  1  N  N  N  16.114  22.124   9.980   3.145  -2.931   1.487  H17  2S0  51  
2S0  H18  H18  H  0  1  N  N  N  12.847  22.433  13.794   0.167   0.954   1.031  H18  2S0  52  
2S0  H19  H19  H  0  1  N  N  N  13.009  21.773  12.131   1.805   0.766   1.702  H19  2S0  53  
2S0  H20  H20  H  0  1  N  N  N  13.581  20.814  13.538   1.583   1.466   0.080  H20  2S0  54  
2S0  H21  H21  H  0  1  N  N  N  16.704  18.430  13.377   3.691  -0.056  -1.947  H21  2S0  55  
2S0  H22  H22  H  0  1  N  N  N  17.725  19.904  13.474   4.010   1.543  -1.232  H22  2S0  56  
2S0  H23  H23  H  0  1  N  N  N  16.189  19.813  14.400   5.280   0.295  -1.224  H23  2S0  57  
2S0  H25  H25  H  0  1  N  N  N  12.336  24.544  15.434  -2.138   1.391   0.731  H25  2S0  58  
2S0  H26  H26  H  0  1  N  N  N  10.411  23.524  16.580  -1.922   3.786   1.254  H26  2S0  59  
2S0  H27  H27  H  0  1  N  N  N  12.961  20.467  18.148   1.195   4.130  -1.653  H27  2S0  60  
2S0  H28  H28  H  0  1  N  N  N  14.885  21.496  16.994   0.978   1.732  -2.161  H28  2S0  61  
2S0  H29  H29  H  0  1  N  N  N   8.535  21.230  18.575   0.313   6.709  -1.477  H29  2S0  62  
2S0  H30  H30  H  0  1  N  N  N   9.136  22.879  18.192   1.104   7.093   0.071  H30  2S0  63  
2S0  H31  H31  H  0  1  N  N  N   8.924  21.673  16.878   1.615   5.664  -0.859  H31  2S0  64  
2S0  H32  H32  H  0  1  N  N  N   9.659  20.111  19.430  -0.601   6.014   2.119  H32  2S0  65  
2S0  H33  H33  H  0  1  N  N  N  11.093  19.510  18.531  -1.254   7.130   0.896  H33  2S0  66  
2S0  H34  H34  H  0  1  N  N  N  11.297  20.724  19.839  -2.040   5.558   1.176  H34  2S0  67  
2S0  H35  H35  H  0  1  N  N  N  20.530  21.477  10.999   3.750  -3.698  -2.674  H35  2S0  68  
2S0  H36  H36  H  0  1  N  N  N  19.765  23.082  11.255   5.454  -3.208  -2.518  H36  2S0  69  
2S0  H37  H37  H  0  1  N  N  N  20.146  22.033  12.663   4.835  -4.589  -1.581  H37  2S0  70  
2S0  H38  H38  H  0  1  N  N  N  15.516  25.855  16.981  -4.020   0.249  -1.432  H38  2S0  71  
2S0  H39  H39  H  0  1  N  N  N  14.209  27.891  18.259  -3.715  -2.687  -2.200  H39  2S0  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
2S0  C16  C15  SING  N  N   1  
2S0  C16  C17  SING  N  N   2  
2S0  O30  C30  DOUB  N  N   3  
2S0  C15  C14  SING  N  N   4  
2S0  O20  C20  DOUB  N  N   5  
2S0  C30  C31  SING  N  N   6  
2S0  C30  O17  SING  N  N   7  
2S0  C17  O17  SING  N  N   8  
2S0  C17  C20  SING  N  N   9  
2S0  C17  C13  SING  N  N  10  
2S0  C20  C21  SING  N  N  11  
2S0  C14  C13  SING  N  N  12  
2S0  C14  C8   SING  N  N  13  
2S0  C7   C8   SING  N  N  14  
2S0  C7   C6   SING  N  N  15  
2S0  C13  C18  SING  N  N  16  
2S0  C13  C12  SING  N  N  17  
2S0  C8   C9   SING  N  N  18  
2S0  C6   C5   SING  N  N  19  
2S0  C12  C11  SING  N  N  20  
2S0  C5   C4   DOUB  N  N  21  
2S0  C5   C10  SING  N  N  22  
2S0  C9   C10  DOUB  N  N  23  
2S0  C9   C11  SING  N  N  24  
2S0  C4   C3   SING  N  N  25  
2S0  C10  C1   SING  N  N  26  
2S0  C11  C32  SING  N  N  27  
2S0  C33  C32  DOUB  Y  N  28  
2S0  C33  C34  SING  Y  N  29  
2S0  C32  C37  SING  Y  N  30  
2S0  C3   O3   DOUB  N  N  31  
2S0  C3   C2   SING  N  N  32  
2S0  C34  C35  DOUB  Y  N  33  
2S0  C1   C2   SING  N  N  34  
2S0  C37  C36  DOUB  Y  N  35  
2S0  C35  C36  SING  Y  N  36  
2S0  C35  N38  SING  N  N  37  
2S0  C39  N38  SING  N  N  38  
2S0  N38  C40  SING  N  N  39  
2S0  C1   H1   SING  N  N  40  
2S0  C2   H2   SING  N  N  41  
2S0  C4   H3   SING  N  N  42  
2S0  C6   H4   SING  N  N  43  
2S0  C6   H5   SING  N  N  44  
2S0  C7   H6   SING  N  N  45  
2S0  C7   H7   SING  N  N  46  
2S0  C8   H8   SING  N  N  47  
2S0  C11  H10  SING  N  N  48  
2S0  C12  H11  SING  N  N  49  
2S0  C12  H12  SING  N  N  50  
2S0  C14  H13  SING  N  N  51  
2S0  C15  H14  SING  N  N  52  
2S0  C15  H15  SING  N  N  53  
2S0  C16  H16  SING  N  N  54  
2S0  C16  H17  SING  N  N  55  
2S0  C18  H18  SING  N  N  56  
2S0  C18  H19  SING  N  N  57  
2S0  C18  H20  SING  N  N  58  
2S0  C21  H21  SING  N  N  59  
2S0  C21  H22  SING  N  N  60  
2S0  C21  H23  SING  N  N  61  
2S0  C33  H25  SING  N  N  62  
2S0  C34  H26  SING  N  N  63  
2S0  C36  H27  SING  N  N  64  
2S0  C37  H28  SING  N  N  65  
2S0  C39  H29  SING  N  N  66  
2S0  C39  H30  SING  N  N  67  
2S0  C39  H31  SING  N  N  68  
2S0  C40  H32  SING  N  N  69  
2S0  C40  H33  SING  N  N  70  
2S0  C40  H34  SING  N  N  71  
2S0  C31  H35  SING  N  N  72  
2S0  C31  H36  SING  N  N  73  
2S0  C31  H37  SING  N  N  74  
2S0  C1   H38  SING  N  N  75  
2S0  C2   H39  SING  N  N  76  
#   #
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
2S0  SMILES            ACDLabs               12.01  "O=C5C=C1C(=C3C(CC1)C4C(C)(CC3c2ccc(N(C)C)cc2)C(OC(=O)C)(C(=O)C)CC4)CC5"  
2S0  InChI             InChI                 1.03   "InChI=1S/C30H37NO4/c1-18(32)30(35-19(2)33)15-14-27-25-12-8-21-16-23(34)11-13-24(21)28(25)26(17-29(27,30)3)20-6-9-22(10-7-20)31(4)5/h6-7,9-10,16,25-27H,8,11-15,17H2,1-5H3/t25-,26+,27-,29-,30-/m0/s1"  
2S0  InChIKey          InChI                 1.03   OOLLAFOLCSJHRE-ZHAKMVSLSA-N  
2S0  SMILES_CANONICAL  CACTVS                3.385  "CN(C)c1ccc(cc1)[C@H]2C[C@@]3(C)[C@@H](CC[C@]3(OC(C)=O)C(C)=O)[C@@H]4CCC5=CC(=O)CCC5=C24"  
2S0  SMILES            CACTVS                3.385  "CN(C)c1ccc(cc1)[CH]2C[C]3(C)[CH](CC[C]3(OC(C)=O)C(C)=O)[CH]4CCC5=CC(=O)CCC5=C24"  
2S0  SMILES_CANONICAL  "OpenEye OEToolkits"  1.7.6  "CC(=O)[C@]1(CC[C@@H]2[C@@]1(C[C@@H](C3=C4CCC(=O)C=C4CC[C@@H]23)c5ccc(cc5)N(C)C)C)OC(=O)C"  
2S0  SMILES            "OpenEye OEToolkits"  1.7.6  "CC(=O)C1(CCC2C1(CC(C3=C4CCC(=O)C=C4CCC23)c5ccc(cc5)N(C)C)C)OC(=O)C"  
#   #
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
2S0  "SYSTEMATIC NAME"  ACDLabs               12.01  "(11alpha,13alpha,17beta)-17-acetyl-11-[4-(dimethylamino)phenyl]-3-oxoestra-4,9-dien-17-yl acetate"  
2S0  "SYSTEMATIC NAME"  "OpenEye OEToolkits"  1.7.6  "[(8S,11R,13S,14S,17R)-11-[4-(dimethylamino)phenyl]-17-ethanoyl-13-methyl-3-oxidanylidene-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl] ethanoate"  
#   #
loop_
_pdbx_chem_comp_audit.comp_id
_pdbx_chem_comp_audit.action_type
_pdbx_chem_comp_audit.date
_pdbx_chem_comp_audit.processing_site
2S0  "Create component"      2014-01-16  RCSB  
2S0  "Modify name"           2014-02-07  RCSB  
2S0  "Modify aromatic_flag"  2014-06-19  RCSB  
2S0  "Initial release"       2014-10-08  RCSB  
2S0  "Modify synonyms"       2020-06-05  PDBE  
#
_pdbx_chem_comp_synonyms.ordinal     1
_pdbx_chem_comp_synonyms.comp_id     2S0
_pdbx_chem_comp_synonyms.name        "ulipristal acetate"
_pdbx_chem_comp_synonyms.provenance  ?
_pdbx_chem_comp_synonyms.type        ?
##
