data_1CA
#

_chem_comp.id                                   1CA
_chem_comp.name                                 DESOXYCORTICOSTERONE
_chem_comp.type                                 NON-POLYMER
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C21 H30 O3"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        "4-PREGNEN-21-OL-3,20-DIONE; DOC; 21-HYDROXYPROGESTERONE"
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2005-01-11
_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                       330.461
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    1CA
_chem_comp.pdbx_model_coordinates_details       ?
_chem_comp.pdbx_model_coordinates_missing_flag  N
_chem_comp.pdbx_ideal_coordinates_details       ?
_chem_comp.pdbx_ideal_coordinates_missing_flag  N
_chem_comp.pdbx_model_coordinates_db_code       1Y9R
_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
1CA  C1    C1    C  0  1  N  N  N  123.114  20.114  23.578   3.006   1.707   0.276  C1    1CA   1  
1CA  C2    C2    C  0  1  N  N  N  122.534  18.719  24.248   4.468   1.799  -0.156  C2    1CA   2  
1CA  C3    C3    C  0  1  N  N  N  121.203  18.926  25.073   5.147   0.507   0.257  C3    1CA   3  
1CA  C4    C4    C  0  1  N  N  N  120.324  20.088  24.904   4.469  -0.737  -0.125  C4    1CA   4  
1CA  C5    C5    C  0  1  N  N  N  120.586  21.091  23.876   3.165  -0.728  -0.398  C5    1CA   5  
1CA  C6    C6    C  0  1  N  N  N  119.539  22.272  23.703   2.521  -2.041  -0.804  C6    1CA   6  
1CA  C7    C7    C  0  1  N  N  N  120.170  23.677  23.556   1.257  -2.246   0.035  C7    1CA   7  
1CA  C8    C8    C  0  1  N  N  S  121.383  23.816  22.526   0.341  -1.031  -0.134  C8    1CA   8  
1CA  C9    C9    C  0  1  N  N  S  122.581  22.721  22.917   1.031   0.205   0.459  C9    1CA   9  
1CA  C10   C10   C  0  1  N  N  R  121.997  21.126  22.978   2.313   0.488  -0.336  C10   1CA  10  
1CA  C11   C11   C  0  1  N  N  N  123.936  22.921  22.097   0.131   1.437   0.408  C11   1CA  11  
1CA  C12   C12   C  0  1  N  N  N  124.415  24.422  22.067  -1.227   1.176   1.080  C12   1CA  12  
1CA  C13   C13   C  0  1  N  N  S  123.265  25.449  21.404  -1.855  -0.007   0.370  C13   1CA  13  
1CA  C14   C14   C  0  1  N  N  S  121.991  25.339  22.407  -0.956  -1.241   0.649  C14   1CA  14  
1CA  C15   C15   C  0  1  N  N  N  121.067  26.573  22.046  -1.839  -2.399   0.169  C15   1CA  15  
1CA  C16   C16   C  0  1  N  N  N  122.035  27.652  21.608  -3.248  -2.003   0.690  C16   1CA  16  
1CA  C17   C17   C  0  1  N  N  S  123.467  27.015  21.607  -3.227  -0.452   0.864  C17   1CA  17  
1CA  C18   C18   C  0  1  N  N  N  123.017  25.048  19.832  -1.911   0.263  -1.135  C18   1CA  18  
1CA  C19   C19   C  0  1  N  N  N  121.595  20.531  21.590   1.913   0.839  -1.770  C19   1CA  19  
1CA  C20   C20   C  0  1  N  N  N  124.391  27.617  20.613  -4.321   0.180   0.043  C20   1CA  20  
1CA  C21   C21   C  0  1  N  N  N  125.865  27.517  20.833  -4.898   1.511   0.453  C21   1CA  21  
1CA  O3    O3    O  0  1  N  N  N  120.940  18.118  25.887   6.193   0.503   0.871  O3    1CA  22  
1CA  O20   O20   O  0  1  N  N  N  123.925  28.113  19.542  -4.735  -0.379  -0.944  O20   1CA  23  
1CA  O21   O21   O  0  1  N  N  N  126.744  27.924  19.787  -5.912   1.897  -0.477  O21   1CA  24  
1CA  H11   1H1   H  0  1  N  N  N  123.869  19.873  22.794   2.961   1.631   1.362  H11   1CA  25  
1CA  H12   2H1   H  0  1  N  N  N  123.756  20.651  24.315   2.485   2.612  -0.038  H12   1CA  26  
1CA  H21   1H2   H  0  1  N  N  N  123.315  18.226  24.874   4.948   2.643   0.338  H21   1CA  27  
1CA  H22   2H2   H  0  1  N  N  N  122.398  17.933  23.469   4.528   1.918  -1.238  H22   1CA  28  
1CA  H4    H4    H  0  1  N  N  N  119.448  20.210  25.563   5.028  -1.660  -0.185  H4    1CA  29  
1CA  H61   1H6   H  0  1  N  N  N  118.804  22.264  24.541   3.217  -2.861  -0.624  H61   1CA  30  
1CA  H62   2H6   H  0  1  N  N  N  118.857  22.062  22.846   2.257  -2.007  -1.861  H62   1CA  31  
1CA  H71   1H7   H  0  1  N  N  N  120.486  24.051  24.558   1.530  -2.353   1.085  H71   1CA  32  
1CA  H72   2H7   H  0  1  N  N  N  119.377  24.418  23.301   0.738  -3.143  -0.301  H72   1CA  33  
1CA  H8    H8    H  0  1  N  N  N  120.972  23.586  21.515   0.131  -0.868  -1.192  H8    1CA  34  
1CA  H9    H9    H  0  1  N  N  N  122.893  22.952  23.962   1.295   0.001   1.497  H9    1CA  35  
1CA  H111  1H11  H  0  0  N  N  N  123.842  22.511  21.064  -0.034   1.713  -0.633  H111  1CA  36  
1CA  H112  2H11  H  0  0  N  N  N  124.740  22.253  22.485   0.628   2.261   0.920  H112  1CA  37  
1CA  H121  1H12  H  0  0  N  N  N  125.393  24.521  21.541  -1.866   2.053   0.978  H121  1CA  38  
1CA  H122  2H12  H  0  0  N  N  N  124.723  24.766  23.082  -1.081   0.942   2.134  H122  1CA  39  
1CA  H14   H14   H  0  1  N  N  N  122.229  25.450  23.491  -0.745  -1.339   1.714  H14   1CA  40  
1CA  H151  1H15  H  0  0  N  N  N  120.379  26.883  22.867  -1.835  -2.462  -0.920  H151  1CA  41  
1CA  H152  2H15  H  0  0  N  N  N  120.271  26.344  21.299  -1.515  -3.341   0.611  H152  1CA  42  
1CA  H161  1H16  H  0  0  N  N  N  121.968  28.577  22.227  -4.009  -2.288  -0.036  H161  1CA  43  
1CA  H162  2H16  H  0  0  N  N  N  121.762  28.114  20.631  -3.442  -2.487   1.647  H162  1CA  44  
1CA  H17   H17   H  0  1  N  N  N  123.976  27.224  22.577  -3.345  -0.188   1.915  H17   1CA  45  
1CA  H181  1H18  H  0  0  N  N  N  122.745  23.974  19.709  -0.906   0.469  -1.505  H181  1CA  46  
1CA  H182  2H18  H  0  0  N  N  N  122.253  25.730  19.392  -2.314  -0.611  -1.647  H182  1CA  47  
1CA  H183  3H18  H  0  0  N  N  N  123.964  25.040  19.244  -2.552   1.124  -1.327  H183  1CA  48  
1CA  H191  1H19  H  0  0  N  N  N  121.258  19.469  21.639   2.804   1.093  -2.344  H191  1CA  49  
1CA  H192  2H19  H  0  0  N  N  N  120.827  21.227  21.178   1.416  -0.016  -2.229  H192  1CA  50  
1CA  H193  3H19  H  0  0  N  N  N  122.460  20.363  20.907   1.233   1.692  -1.759  H193  1CA  51  
1CA  H211  1H21  H  0  0  N  N  N  126.115  26.471  21.128  -5.332   1.427   1.449  H211  1CA  52  
1CA  H212  2H21  H  0  0  N  N  N  126.129  28.073  21.763  -4.109   2.262   0.463  H212  1CA  53  
1CA  HO    HO    H  0  1  N  N  N  127.682  27.860  19.927  -6.254   2.751  -0.179  HO    1CA  54  
#   #
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
1CA  C1   C2    SING  N  N   1  
1CA  C1   C10   SING  N  N   2  
1CA  C1   H11   SING  N  N   3  
1CA  C1   H12   SING  N  N   4  
1CA  C2   C3    SING  N  N   5  
1CA  C2   H21   SING  N  N   6  
1CA  C2   H22   SING  N  N   7  
1CA  C3   C4    SING  N  N   8  
1CA  C3   O3    DOUB  N  N   9  
1CA  C4   C5    DOUB  N  N  10  
1CA  C4   H4    SING  N  N  11  
1CA  C5   C6    SING  N  N  12  
1CA  C5   C10   SING  N  N  13  
1CA  C6   C7    SING  N  N  14  
1CA  C6   H61   SING  N  N  15  
1CA  C6   H62   SING  N  N  16  
1CA  C7   C8    SING  N  N  17  
1CA  C7   H71   SING  N  N  18  
1CA  C7   H72   SING  N  N  19  
1CA  C8   C9    SING  N  N  20  
1CA  C8   C14   SING  N  N  21  
1CA  C8   H8    SING  N  N  22  
1CA  C9   C10   SING  N  N  23  
1CA  C9   C11   SING  N  N  24  
1CA  C9   H9    SING  N  N  25  
1CA  C10  C19   SING  N  N  26  
1CA  C11  C12   SING  N  N  27  
1CA  C11  H111  SING  N  N  28  
1CA  C11  H112  SING  N  N  29  
1CA  C12  C13   SING  N  N  30  
1CA  C12  H121  SING  N  N  31  
1CA  C12  H122  SING  N  N  32  
1CA  C13  C14   SING  N  N  33  
1CA  C13  C17   SING  N  N  34  
1CA  C13  C18   SING  N  N  35  
1CA  C14  C15   SING  N  N  36  
1CA  C14  H14   SING  N  N  37  
1CA  C15  C16   SING  N  N  38  
1CA  C15  H151  SING  N  N  39  
1CA  C15  H152  SING  N  N  40  
1CA  C16  C17   SING  N  N  41  
1CA  C16  H161  SING  N  N  42  
1CA  C16  H162  SING  N  N  43  
1CA  C17  C20   SING  N  N  44  
1CA  C17  H17   SING  N  N  45  
1CA  C18  H181  SING  N  N  46  
1CA  C18  H182  SING  N  N  47  
1CA  C18  H183  SING  N  N  48  
1CA  C19  H191  SING  N  N  49  
1CA  C19  H192  SING  N  N  50  
1CA  C19  H193  SING  N  N  51  
1CA  C20  C21   SING  N  N  52  
1CA  C20  O20   DOUB  N  N  53  
1CA  C21  O21   SING  N  N  54  
1CA  C21  H211  SING  N  N  55  
1CA  C21  H212  SING  N  N  56  
1CA  O21  HO    SING  N  N  57  
#   #
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
1CA  SMILES            ACDLabs               10.04  "O=C4C=C2C(C1CCC3(C(C(=O)CO)CCC3C1CC2)C)(C)CC4"  
1CA  SMILES_CANONICAL  CACTVS                3.341  "C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@]34C)[C@@H]1CC[C@@H]2C(=O)CO"  
1CA  SMILES            CACTVS                3.341  "C[C]12CC[CH]3[CH](CCC4=CC(=O)CC[C]34C)[CH]1CC[CH]2C(=O)CO"  
1CA  SMILES_CANONICAL  "OpenEye OEToolkits"  1.5.0  "C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2C(=O)CO)CCC4=CC(=O)CC[C@]34C"  
1CA  SMILES            "OpenEye OEToolkits"  1.5.0  "CC12CCC3C(C1CCC2C(=O)CO)CCC4=CC(=O)CCC34C"  
1CA  InChI             InChI                 1.03   "InChI=1S/C21H30O3/c1-20-9-7-14(23)11-13(20)3-4-15-16-5-6-18(19(24)12-22)21(16,2)10-8-17(15)20/h11,15-18,22H,3-10,12H2,1-2H3/t15-,16-,17-,18+,20-,21-/m0/s1"  
1CA  InChIKey          InChI                 1.03   ZESRJSPZRDMNHY-YFWFAHHUSA-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
1CA  "SYSTEMATIC NAME"  ACDLabs               10.04  "(14beta)-21-hydroxypregn-4-ene-3,20-dione"  
1CA  "SYSTEMATIC NAME"  "OpenEye OEToolkits"  1.5.0  "(8S,9S,10R,13S,14S,17S)-17-(2-hydroxyethanoyl)-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one"  
#   #
loop_
_pdbx_chem_comp_audit.comp_id
_pdbx_chem_comp_audit.action_type
_pdbx_chem_comp_audit.date
_pdbx_chem_comp_audit.processing_site
1CA  "Create component"   2005-01-11  RCSB  
1CA  "Modify descriptor"  2011-06-04  RCSB  
1CA  "Modify synonyms"    2020-06-05  PDBE  
#   #
loop_
_pdbx_chem_comp_synonyms.ordinal
_pdbx_chem_comp_synonyms.comp_id
_pdbx_chem_comp_synonyms.name
_pdbx_chem_comp_synonyms.provenance
_pdbx_chem_comp_synonyms.type
1  1CA  "4-PREGNEN-21-OL-3,20-DIONE"  ?  ?  
2  1CA  DOC                           ?  ?  
3  1CA  21-HYDROXYPROGESTERONE        ?  ?  
##
