data_TUA
#

_chem_comp.id                                   TUA
_chem_comp.name                                 prednisolone
_chem_comp.type                                 non-polymer
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C21 H28 O5"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        "(11alpha)-11,17,21-trihydroxypregna-1,4-diene-3,20-dione"
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2020-03-31
_chem_comp.pdbx_modified_date                   2021-03-13
_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                       360.444
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    TUA
_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       6W9K
_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
TUA  C01   C1   C  0  1  N  N  N   0.853  -29.513  11.765  -3.173   1.639  -0.269  C01   TUA   1  
TUA  C02   C2   C  0  1  N  N  N  -0.020  -29.103  12.626  -4.442   1.649  -0.647  C02   TUA   2  
TUA  C03   C3   C  0  1  N  N  N  -0.136  -27.668  13.017  -5.267   0.442  -0.478  C03   TUA   3  
TUA  C04   C4   C  0  1  N  N  N   0.660  -26.745  12.119  -4.634  -0.772   0.060  C04   TUA   4  
TUA  C05   C5   C  0  1  N  N  N   1.560  -27.102  11.166  -3.359  -0.762   0.425  C05   TUA   5  
TUA  C06   C6   C  0  1  N  N  N   2.768  -26.199  10.630  -2.737  -2.040   0.955  C06   TUA   6  
TUA  C07   C7   C  0  1  N  N  N   4.189  -26.752  10.718  -1.447  -2.303   0.171  C07   TUA   7  
TUA  C08   C8   C  0  1  N  N  S   4.279  -28.168  10.152  -0.531  -1.081   0.262  C08   TUA   8  
TUA  C09   C9   C  0  1  N  N  S   3.339  -29.112  10.963  -1.207   0.122  -0.415  C09   TUA   9  
TUA  C10   C10  C  0  1  N  N  R   1.818  -28.644  10.892  -2.493   0.459   0.337  C10   TUA  10  
TUA  C11   C11  C  0  1  N  N  S   3.588  -30.660  10.671  -0.304   1.352  -0.411  C11   TUA  11  
TUA  C12   C12  C  0  1  N  N  N   5.159  -30.992  10.725   1.070   1.049  -1.031  C12   TUA  12  
TUA  C13   C13  C  0  1  N  N  S   6.027  -30.089   9.845   1.677  -0.092  -0.239  C13   TUA  13  
TUA  C14   C14  C  0  1  N  N  S   5.729  -28.708  10.257   0.765  -1.351  -0.479  C14   TUA  14  
TUA  C15   C15  C  0  1  N  N  N   6.922  -27.830   9.608   1.637  -2.476   0.090  C15   TUA  15  
TUA  C16   C16  C  0  1  N  N  N   8.175  -28.739   9.624   3.050  -2.127  -0.450  C16   TUA  16  
TUA  C17   C17  C  0  1  N  N  S   7.635  -30.151  10.109   3.054  -0.564  -0.693  C17   TUA  17  
TUA  C18   C18  C  0  1  N  N  N   5.751  -30.355   8.369   1.712   0.246   1.253  C18   TUA  18  
TUA  C19   C19  C  0  1  N  N  N   1.363  -28.800   9.437  -2.108   0.854   1.764  C19   TUA  19  
TUA  C20   C20  C  0  1  N  N  N   8.212  -31.386   9.383   4.132   0.111   0.116  C20   TUA  20  
TUA  C21   C21  C  0  1  N  N  N   8.159  -32.813  10.008   4.711   1.423  -0.347  C21   TUA  21  
TUA  O01   O1   O  0  1  N  N  N  -0.784  -27.276  13.975  -6.447   0.447  -0.776  O01   TUA  22  
TUA  O02   O2   O  0  1  N  N  N   3.077  -31.082   9.482  -0.120   1.791   0.936  O02   TUA  23  
TUA  O03   O3   O  0  1  N  N  N   7.889  -30.340  11.475   3.236  -0.294  -2.085  O03   TUA  24  
TUA  O04   O4   O  0  1  N  N  N   8.707  -31.245   8.270   4.530  -0.400   1.135  O04   TUA  25  
TUA  O05   O5   O  0  1  N  N  N   8.292  -33.817   9.060   5.707   1.857   0.581  O05   TUA  26  
TUA  H011  H1   H  0  0  N  N  N   0.925  -30.582  11.633  -2.593   2.539  -0.414  H011  TUA  27  
TUA  H021  H2   H  0  0  N  N  N  -0.687  -29.823  13.077  -4.871   2.542  -1.077  H021  TUA  28  
TUA  H041  H3   H  0  0  N  N  N   0.494  -25.686  12.250  -5.212  -1.679   0.159  H041  TUA  29  
TUA  H072  H6   H  0  0  N  N  N   2.750  -25.260  11.202  -2.506  -1.925   2.014  H072  TUA  30  
TUA  H071  H7   H  0  0  N  N  N   2.568  -25.986   9.569  -3.428  -2.871   0.816  H071  TUA  31  
TUA  H082  H8   H  0  0  N  N  N   4.500  -26.769  11.773  -0.938  -3.170   0.590  H082  TUA  32  
TUA  H081  H9   H  0  0  N  N  N   4.863  -26.096  10.147  -1.691  -2.495  -0.874  H081  TUA  33  
TUA  H211  H10  H  0  0  N  N  N   3.967  -28.165   9.097  -0.318  -0.859   1.308  H211  TUA  34  
TUA  H221  H11  H  0  0  N  N  N   3.629  -28.973  12.015  -1.454  -0.138  -1.444  H221  TUA  35  
TUA  H231  H12  H  0  0  N  N  N   3.120  -31.218  11.496  -0.784   2.148  -0.981  H231  TUA  36  
TUA  H092  H13  H  0  0  N  N  N   5.302  -32.032  10.397   0.950   0.755  -2.074  H092  TUA  37  
TUA  H091  H14  H  0  0  N  N  N   5.497  -30.886  11.766   1.709   1.930  -0.966  H091  TUA  38  
TUA  H111  H15  H  0  0  N  N  N   5.947  -28.681  11.335   0.569  -1.508  -1.540  H111  TUA  39  
TUA  H121  H16  H  0  0  N  N  N   7.099  -26.924  10.206   1.633  -2.491   1.180  H121  TUA  40  
TUA  H122  H17  H  0  0  N  N  N   6.669  -27.545   8.576   1.296  -3.431  -0.311  H122  TUA  41  
TUA  H132  H18  H  0  0  N  N  N   8.613  -28.815   8.618   3.806  -2.365   0.299  H132  TUA  42  
TUA  H131  H19  H  0  0  N  N  N   8.929  -28.350  10.324   3.247  -2.679  -1.369  H131  TUA  43  
TUA  H203  H20  H  0  0  N  N  N   4.667  -30.314   8.185   2.220   1.199   1.398  H203  TUA  44  
TUA  H202  H21  H  0  0  N  N  N   6.255  -29.592   7.758   0.692   0.317   1.633  H202  TUA  45  
TUA  H201  H22  H  0  0  N  N  N   6.132  -31.351   8.099   2.247  -0.536   1.791  H201  TUA  46  
TUA  H263  H23  H  0  0  N  N  N   0.313  -28.486   9.345  -1.776   1.892   1.777  H263  TUA  47  
TUA  H261  H24  H  0  0  N  N  N   1.991  -28.173   8.787  -2.972   0.740   2.418  H261  TUA  48  
TUA  H262  H25  H  0  0  N  N  N   1.458  -29.853   9.134  -1.301   0.210   2.113  H262  TUA  49  
TUA  H152  H26  H  0  0  N  N  N   7.193  -32.938  10.520   5.163   1.293  -1.331  H152  TUA  50  
TUA  H151  H27  H  0  0  N  N  N   8.976  -32.908  10.738   3.919   2.169  -0.406  H151  TUA  51  
TUA  H241  H28  H  0  0  N  N  N   2.148  -30.886   9.449   0.417   2.591   1.019  H241  TUA  52  
TUA  H191  H29  H  0  0  N  N  N   7.550  -29.601  11.966   4.095  -0.573  -2.431  H191  TUA  53  
TUA  H171  H30  H  0  0  N  N  N   8.523  -33.433   8.222   6.124   2.697   0.346  H171  TUA  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
TUA  O04  C20   DOUB  N  N   1  
TUA  C18  C13   SING  N  N   2  
TUA  O05  C21   SING  N  N   3  
TUA  C20  C21   SING  N  N   4  
TUA  C20  C17   SING  N  N   5  
TUA  C19  C10   SING  N  N   6  
TUA  O02  C11   SING  N  N   7  
TUA  C15  C16   SING  N  N   8  
TUA  C15  C14   SING  N  N   9  
TUA  C16  C17   SING  N  N  10  
TUA  C13  C17   SING  N  N  11  
TUA  C13  C14   SING  N  N  12  
TUA  C13  C12   SING  N  N  13  
TUA  C17  O03   SING  N  N  14  
TUA  C08  C14   SING  N  N  15  
TUA  C08  C07   SING  N  N  16  
TUA  C08  C09   SING  N  N  17  
TUA  C06  C07   SING  N  N  18  
TUA  C06  C05   SING  N  N  19  
TUA  C11  C12   SING  N  N  20  
TUA  C11  C09   SING  N  N  21  
TUA  C10  C09   SING  N  N  22  
TUA  C10  C05   SING  N  N  23  
TUA  C10  C01   SING  N  N  24  
TUA  C05  C04   DOUB  N  N  25  
TUA  C01  C02   DOUB  N  N  26  
TUA  C04  C03   SING  N  N  27  
TUA  C02  C03   SING  N  N  28  
TUA  C03  O01   DOUB  N  N  29  
TUA  C01  H011  SING  N  N  30  
TUA  C02  H021  SING  N  N  31  
TUA  C04  H041  SING  N  N  32  
TUA  C06  H072  SING  N  N  33  
TUA  C06  H071  SING  N  N  34  
TUA  C07  H082  SING  N  N  35  
TUA  C07  H081  SING  N  N  36  
TUA  C08  H211  SING  N  N  37  
TUA  C09  H221  SING  N  N  38  
TUA  C11  H231  SING  N  N  39  
TUA  C12  H092  SING  N  N  40  
TUA  C12  H091  SING  N  N  41  
TUA  C14  H111  SING  N  N  42  
TUA  C15  H121  SING  N  N  43  
TUA  C15  H122  SING  N  N  44  
TUA  C16  H132  SING  N  N  45  
TUA  C16  H131  SING  N  N  46  
TUA  C18  H203  SING  N  N  47  
TUA  C18  H202  SING  N  N  48  
TUA  C18  H201  SING  N  N  49  
TUA  C19  H263  SING  N  N  50  
TUA  C19  H261  SING  N  N  51  
TUA  C19  H262  SING  N  N  52  
TUA  C21  H152  SING  N  N  53  
TUA  C21  H151  SING  N  N  54  
TUA  O02  H241  SING  N  N  55  
TUA  O03  H191  SING  N  N  56  
TUA  O05  H171  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
TUA  SMILES            ACDLabs               12.01  "C2=CC(=O)C=C3CCC1C4C(CC(C1C23C)O)(C(CC4)(O)C(CO)=O)C"  
TUA  InChI             InChI                 1.03   "InChI=1S/C21H28O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h5,7,9,14-16,18,22,24,26H,3-4,6,8,10-11H2,1-2H3/t14-,15-,16-,18+,19-,20-,21-/m0/s1"  
TUA  InChIKey          InChI                 1.03   OIGNJSKKLXVSLS-VWUMJDOOSA-N  
TUA  SMILES_CANONICAL  CACTVS                3.385  "C[C@]12C[C@H](O)[C@H]3[C@@H](CCC4=CC(=O)C=C[C@]34C)[C@@H]1CC[C@]2(O)C(=O)CO"  
TUA  SMILES            CACTVS                3.385  "C[C]12C[CH](O)[CH]3[CH](CCC4=CC(=O)C=C[C]34C)[CH]1CC[C]2(O)C(=O)CO"  
TUA  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.7  "C[C@]12C[C@@H]([C@H]3[C@H]([C@@H]1CC[C@@]2(C(=O)CO)O)CCC4=CC(=O)C=C[C@]34C)O"  
TUA  SMILES            "OpenEye OEToolkits"  2.0.7  "CC12CC(C3C(C1CCC2(C(=O)CO)O)CCC4=CC(=O)C=CC34C)O"  
#   #
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
TUA  "SYSTEMATIC NAME"  ACDLabs               12.01  "(11alpha)-11,17,21-trihydroxypregna-1,4-diene-3,20-dione"  
TUA  "SYSTEMATIC NAME"  "OpenEye OEToolkits"  2.0.7  "(8~{S},9~{S},10~{R},11~{S},13~{S},14~{S},17~{R})-10,13-dimethyl-11,17-bis(oxidanyl)-17-(2-oxidanylethanoyl)-7,8,9,11,12,14,15,16-octahydro-6~{H}-cyclopenta[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
TUA  "Create component"  2020-03-31  RCSB  
TUA  "Modify name"       2020-04-09  RCSB  
TUA  "Modify synonyms"   2020-04-09  RCSB  
TUA  "Initial release"   2020-11-04  RCSB  
TUA  "Modify synonyms"   2021-03-13  RCSB  
#
_pdbx_chem_comp_synonyms.ordinal     1
_pdbx_chem_comp_synonyms.comp_id     TUA
_pdbx_chem_comp_synonyms.name        "(11alpha)-11,17,21-trihydroxypregna-1,4-diene-3,20-dione"
_pdbx_chem_comp_synonyms.provenance  PDB
_pdbx_chem_comp_synonyms.type        ?
##
