data_UCA
#

_chem_comp.id                                   UCA
_chem_comp.name                                 "S-[2-[3-[[(2R)-4-[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-oxidanyl-3-phosphonooxy-oxolan-2-yl]methoxy-oxidanyl-phosphoryl]oxy-oxidanyl-phosphoryl]oxy-3,3-dimethyl-2-oxidanyl-butanoyl]amino]propanoylamino]ethyl] 3-[(3aS,4S,7aS)-7a-methyl-1,5-bis(oxidanylidene)-2,3,3a,4,6,7-hexahydroinden-4-yl]propanethioate"
_chem_comp.type                                 NON-POLYMER
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C34 H52 N7 O19 P3 S"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        HIP-CoA
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2014-08-27
_chem_comp.pdbx_modified_date                   2021-03-01
_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                       987.798
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    UCA
_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       4W97
_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
UCA  C4     C1   C  0  1  Y  N  N   -8.111  38.663   5.574   -8.500  -5.239  -0.583  C4     UCA    1  
UCA  C5     C2   C  0  1  Y  N  N   -9.110  39.146   4.792   -7.601  -6.077   0.097  C5     UCA    2  
UCA  C6     C3   C  0  1  Y  N  N   -9.603  38.406   3.817   -7.543  -7.431  -0.277  C6     UCA    3  
UCA  C8     C4   C  0  1  Y  N  N   -8.644  40.652   6.208   -7.394  -4.089   0.939  C8     UCA    4  
UCA  N1     N1   N  0  1  Y  N  N   -9.126  37.181   3.558   -8.340  -7.852  -1.253  N1     UCA    5  
UCA  N3     N2   N  0  1  Y  N  N   -7.583  37.471   5.366   -9.259  -5.752  -1.547  N3     UCA    6  
UCA  OAG    O1   O  0  1  N  N  N   -8.117  44.252  24.117   13.410  -3.304  -0.824  OAG    UCA    7  
UCA  CBT    C5   C  0  1  N  N  N   -6.754  43.571  23.999   14.534  -2.971  -0.530  CBT    UCA    8  
UCA  CBA    C6   C  0  1  N  N  N   -5.640  43.641  24.785   15.683  -3.930  -0.726  CBA    UCA    9  
UCA  CBD    C7   C  0  1  N  N  N   -4.252  43.783  24.390   16.577  -3.950   0.527  CBD    UCA   10  
UCA  CCI    C8   C  0  1  N  N  S   -4.266  43.045  22.915   16.929  -2.513   0.859  CCI    UCA   11  
UCA  CAC    C9   C  0  1  N  N  N   -3.907  41.576  23.528   17.511  -1.827  -0.378  CAC    UCA   12  
UCA  CBU    C10  C  0  1  N  N  N   -3.089  43.208  22.053   17.850  -2.312   2.029  CBU    UCA   13  
UCA  OAH    O2   O  0  1  N  N  N   -2.047  43.645  22.585   18.739  -3.046   2.387  OAH    UCA   14  
UCA  CAZ    C11  C  0  1  N  N  N   -3.356  43.204  20.872   17.435  -0.994   2.671  CAZ    UCA   15  
UCA  CBC    C12  C  0  1  N  N  N   -4.676  42.632  20.747   16.191  -0.491   1.891  CBC    UCA   16  
UCA  CCD    C13  C  0  1  N  N  S   -5.318  43.299  22.062   15.628  -1.787   1.295  CCD    UCA   17  
UCA  CCC    C14  C  0  1  N  N  S   -6.594  42.698  22.722   14.794  -1.583   0.031  CCC    UCA   18  
UCA  CBB    C15  C  0  1  N  N  N   -7.707  43.258  22.048   13.470  -0.899   0.379  CBB    UCA   19  
UCA  CAY    C16  C  0  1  N  N  N   -8.062  42.635  20.646   12.665  -0.666  -0.901  CAY    UCA   20  
UCA  CBS    C17  C  0  1  N  N  N   -9.482  42.991  20.279   11.361   0.007  -0.559  CBS    UCA   21  
UCA  OAF    O3   O  0  1  N  N  N  -10.049  43.994  20.705   11.101   0.274   0.596  OAF    UCA   22  
UCA  SBQ    S1   S  0  1  N  N  N  -10.164  42.224  19.223   10.247   0.396  -1.799  SBQ    UCA   23  
UCA  CAW    C18  C  0  1  N  N  N  -11.780  43.046  19.414    8.931   1.153  -0.814  CAW    UCA   24  
UCA  CAU    C19  C  0  1  N  N  N  -12.533  43.133  18.110    7.792   1.592  -1.736  CAU    UCA   25  
UCA  NBJ    N3   N  0  1  N  N  N  -11.485  43.156  17.147    6.726   2.204  -0.938  NBJ    UCA   26  
UCA  CBR    C20  C  0  1  N  N  N  -11.167  44.202  16.450    5.615   2.669  -1.542  CBR    UCA   27  
UCA  OAE    O4   O  0  1  N  N  N  -11.185  45.379  16.828    5.496   2.580  -2.746  OAE    UCA   28  
UCA  CAX    C21  C  0  1  N  N  N  -10.537  43.939  15.062    4.519   3.299  -0.721  CAX    UCA   29  
UCA  CAV    C22  C  0  1  N  N  N   -9.419  44.854  14.578    3.380   3.738  -1.643  CAV    UCA   30  
UCA  NBK    N4   N  0  1  N  N  N   -8.281  44.526  15.447    2.314   4.351  -0.846  NBK    UCA   31  
UCA  CBV    C23  C  0  1  N  N  N   -7.919  45.292  16.477    1.203   4.815  -1.450  CBV    UCA   32  
UCA  OAI    O5   O  0  1  N  N  N   -8.566  46.237  16.927    1.123   4.812  -2.660  OAI    UCA   33  
UCA  CBZ    C24  C  0  1  N  N  R   -6.622  44.833  17.127    0.058   5.340  -0.621  CBZ    UCA   34  
UCA  OAM    O6   O  0  1  N  N  N   -6.698  44.873  18.553    0.484   5.497   0.734  OAM    UCA   35  
UCA  CCH    C25  C  0  1  N  N  N   -5.453  45.553  16.639   -1.108   4.351  -0.678  CCH    UCA   36  
UCA  CAA    C26  C  0  1  N  N  N   -4.205  44.979  17.495   -1.660   4.294  -2.103  CAA    UCA   37  
UCA  CAB    C27  C  0  1  N  N  N   -5.494  47.046  16.919   -0.618   2.961  -0.265  CAB    UCA   38  
UCA  CBF    C28  C  0  1  N  N  N   -5.289  45.483  15.110   -2.211   4.807   0.279  CBF    UCA   39  
UCA  OBM    O7   O  0  1  N  N  N   -5.319  44.100  14.764   -3.300   3.883   0.226  OBM    UCA   40  
UCA  PCL    P1   P  0  1  N  N  N   -4.385  43.393  13.637   -4.637   4.052   1.107  PCL    UCA   41  
UCA  OAR    O8   O  0  1  N  N  N   -3.213  44.148  13.218   -4.274   4.166   2.537  OAR    UCA   42  
UCA  OAL    O9   O  0  1  N  N  N   -4.502  41.987  13.548   -5.419   5.381   0.645  OAL    UCA   43  
UCA  OBP    O10  O  0  1  N  N  N   -5.343  43.895  12.505   -5.585   2.769   0.894  OBP    UCA   44  
UCA  PCK    P2   P  0  1  N  N  N   -6.810  43.360  12.020   -6.863   2.180   1.678  PCK    UCA   45  
UCA  OAQ    O11  O  0  1  N  N  N   -7.708  44.598  11.309   -7.800   3.282   1.992  OAQ    UCA   46  
UCA  OAK    O12  O  0  1  N  N  N   -7.373  42.774  13.274   -6.378   1.482   3.045  OAK    UCA   47  
UCA  "O5'"  O13  O  0  1  N  N  N   -6.155  42.317  11.175   -7.605   1.091   0.753  "O5'"  UCA   48  
UCA  "C5'"  C29  C  0  1  N  N  N   -6.115  42.249   9.774   -8.833   0.463   1.124  "C5'"  UCA   49  
UCA  "C4'"  C30  C  0  1  N  N  R   -5.721  40.938   9.100   -9.259  -0.513   0.024  "C4'"  UCA   50  
UCA  "O4'"  O14  O  0  1  N  N  N   -6.900  40.337   8.624   -8.323  -1.601  -0.053  "O4'"  UCA   51  
UCA  "C3'"  C31  C  0  1  N  N  S   -4.783  40.798   7.925  -10.635  -1.117   0.364  "C3'"  UCA   52  
UCA  "O3'"  O15  O  0  1  N  N  N   -3.523  40.199   7.969  -11.585  -0.802  -0.657  "O3'"  UCA   53  
UCA  PCJ    P3   P  0  1  N  N  N   -2.121  40.544   8.105  -12.933   0.032  -0.374  PCJ    UCA   54  
UCA  OAO    O16  O  0  1  N  N  N   -1.572  39.312   7.492  -13.704  -0.626   0.704  OAO    UCA   55  
UCA  OAP    O17  O  0  1  N  N  N   -1.882  40.507   9.566  -12.552   1.530   0.077  OAP    UCA   56  
UCA  OAJ    O18  O  0  1  N  N  N   -1.743  41.851   7.590  -13.822   0.085  -1.715  OAJ    UCA   57  
UCA  "C2'"  C32  C  0  1  N  N  R   -5.368  40.574   6.785  -10.379  -2.642   0.414  "C2'"  UCA   58  
UCA  "O2'"  O19  O  0  1  N  N  N   -4.664  40.201   5.599  -11.451  -3.360  -0.201  "O2'"  UCA   59  
UCA  "C1'"  C33  C  0  1  N  N  R   -6.558  39.786   7.337   -9.075  -2.780  -0.412  "C1'"  UCA   60  
UCA  N9     N5   N  0  1  Y  N  N   -7.795  39.641   6.404   -8.347  -3.993  -0.030  N9     UCA   61  
UCA  N7     N6   N  0  1  Y  N  N   -9.448  40.365   5.195   -6.961  -5.314   1.015  N7     UCA   62  
UCA  C2     C34  C  0  1  Y  N  N   -8.091  36.676   4.341   -9.170  -7.026  -1.864  C2     UCA   63  
UCA  N6     N7   N  0  1  N  N  N  -10.602  38.940   3.101   -6.676  -8.304   0.356  N6     UCA   64  
UCA  H1     H1   H  0  1  N  N  N   -8.671  41.564   6.786   -7.051  -3.271   1.555  H1     UCA   65  
UCA  H4     H4   H  0  1  N  N  N   -5.825  44.500  25.446   15.291  -4.931  -0.906  H4     UCA   66  
UCA  H5     H5   H  0  1  N  N  N   -5.663  42.713  25.375   16.274  -3.616  -1.586  H5     UCA   67  
UCA  H6     H6   H  0  1  N  N  N   -3.961  44.841  24.309   16.037  -4.401   1.360  H6     UCA   68  
UCA  H7     H7   H  0  1  N  N  N   -3.578  43.270  25.092   17.485  -4.517   0.324  H7     UCA   69  
UCA  H8     H8   H  0  1  N  N  N   -3.850  40.841  22.711   16.771  -1.831  -1.178  H8     UCA   70  
UCA  H9     H9   H  0  1  N  N  N   -2.939  41.622  24.048   17.775  -0.798  -0.133  H9     UCA   71  
UCA  H10    H10  H  0  1  N  N  N   -4.690  41.274  24.239   18.403  -2.362  -0.705  H10    UCA   72  
UCA  H11    H11  H  0  1  N  N  N   -3.349  44.231  20.478   17.179  -1.153   3.719  H11    UCA   73  
UCA  H12    H12  H  0  1  N  N  N   -2.625  42.595  20.320   18.244  -0.268   2.591  H12    UCA   74  
UCA  H13    H13  H  0  1  N  N  N   -5.185  42.950  19.825   15.469  -0.034   2.568  H13    UCA   75  
UCA  H14    H14  H  0  1  N  N  N   -4.663  41.533  20.798   16.483   0.208   1.107  H14    UCA   76  
UCA  H15    H15  H  0  1  N  N  N   -5.464  44.375  21.885   15.087  -2.365   2.044  H15    UCA   77  
UCA  H16    H16  H  0  1  N  N  N   -6.576  41.611  22.888   15.347  -0.984  -0.693  H16    UCA   78  
UCA  H17    H17  H  0  1  N  N  N   -8.586  43.141  22.699   12.900  -1.536   1.056  H17    UCA   79  
UCA  H18    H18  H  0  1  N  N  N   -7.503  44.328  21.897   13.670   0.057   0.862  H18    UCA   80  
UCA  H19    H19  H  0  1  N  N  N   -7.376  43.033  19.884   13.236  -0.030  -1.578  H19    UCA   81  
UCA  H20    H20  H  0  1  N  N  N   -7.960  41.541  20.695   12.465  -1.622  -1.384  H20    UCA   82  
UCA  H22    H22  H  0  1  N  N  N  -12.384  42.476  20.135    8.555   0.428  -0.092  H22    UCA   83  
UCA  H23    H23  H  0  1  N  N  N  -11.616  44.064  19.797    9.326   2.020  -0.285  H23    UCA   84  
UCA  H24    H24  H  0  1  N  N  N  -13.184  42.257  17.968    8.167   2.316  -2.458  H24    UCA   85  
UCA  H25    H25  H  0  1  N  N  N  -13.137  44.051  18.061    7.397   0.724  -2.264  H25    UCA   86  
UCA  H26    H26  H  0  1  N  N  N  -10.963  42.316  16.999    6.821   2.276   0.025  H26    UCA   87  
UCA  H27    H27  H  0  1  N  N  N  -10.133  42.916  15.079    4.143   2.574   0.001  H27    UCA   88  
UCA  H28    H28  H  0  1  N  N  N  -11.348  44.001  14.322    4.914   4.167  -0.193  H28    UCA   89  
UCA  H29    H29  H  0  1  N  N  N   -9.177  44.650  13.525    3.755   4.463  -2.365  H29    UCA   90  
UCA  H30    H30  H  0  1  N  N  N   -9.704  45.911  14.691    2.985   2.871  -2.172  H30    UCA   91  
UCA  H31    H31  H  0  1  N  N  N   -7.757  43.695  15.259    2.409   4.422   0.117  H31    UCA   92  
UCA  H32    H32  H  0  1  N  N  N   -6.492  43.780  16.838   -0.264   6.304  -1.015  H32    UCA   93  
UCA  H33    H33  H  0  1  N  N  N   -7.440  45.405  18.816    0.785   4.677   1.149  H33    UCA   94  
UCA  H34    H34  H  0  1  N  N  N   -3.280  45.482  17.177   -0.898   3.895  -2.773  H34    UCA   95  
UCA  H35    H35  H  0  1  N  N  N   -4.376  45.168  18.565   -2.539   3.650  -2.127  H35    UCA   96  
UCA  H36    H36  H  0  1  N  N  N   -4.111  43.896  17.325   -1.937   5.298  -2.426  H36    UCA   97  
UCA  H37    H37  H  0  1  N  N  N   -4.583  47.519  16.523   -0.224   3.001   0.751  H37    UCA   98  
UCA  H38    H38  H  0  1  N  N  N   -6.377  47.486  16.432   -1.448   2.256  -0.306  H38    UCA   99  
UCA  H39    H39  H  0  1  N  N  N   -5.552  47.214  18.005    0.168   2.636  -0.947  H39    UCA  100  
UCA  H40    H40  H  0  1  N  N  N   -6.113  46.017  14.614   -1.817   4.847   1.295  H40    UCA  101  
UCA  H41    H41  H  0  1  N  N  N   -4.330  45.929  14.810   -2.560   5.797  -0.015  H41    UCA  102  
UCA  H42    H42  H  0  1  N  N  N   -3.706  41.625  13.177   -5.688   5.376  -0.284  H42    UCA  103  
UCA  H43    H43  H  0  1  N  N  N   -8.190  43.209  13.489   -5.760   0.749   2.915  H43    UCA  104  
UCA  H44    H44  H  0  1  N  N  N   -7.121  42.506   9.412   -8.695  -0.081   2.058  H44    UCA  105  
UCA  H45    H45  H  0  1  N  N  N   -5.398  43.011   9.436   -9.605   1.221   1.255  H45    UCA  106  
UCA  H46    H46  H  0  1  N  N  N   -5.318  40.294   9.896   -9.305   0.005  -0.933  H46    UCA  107  
UCA  H47    H47  H  0  1  N  N  N   -4.491  41.852   7.804  -10.983  -0.754   1.332  H47    UCA  108  
UCA  H48    H48  H  0  1  N  N  N   -1.429  39.703   9.793  -12.044   2.023  -0.583  H48    UCA  109  
UCA  H49    H49  H  0  1  N  N  N   -1.140  41.743   6.863  -14.651   0.574  -1.617  H49    UCA  110  
UCA  H50    H50  H  0  1  N  N  N   -5.827  41.536   6.515  -10.227  -2.978   1.440  H50    UCA  111  
UCA  H51    H51  H  0  1  N  N  N   -5.282  40.088   4.886  -11.336  -4.320  -0.194  H51    UCA  112  
UCA  H52    H52  H  0  1  N  N  N   -6.192  38.763   7.510   -9.296  -2.783  -1.480  H52    UCA  113  
UCA  H53    H53  H  0  1  N  N  N   -7.691  35.690   4.158   -9.800  -7.411  -2.652  H53    UCA  114  
UCA  H54    H54  H  0  1  N  N  N  -10.891  38.292   2.396   -6.099  -7.984   1.067  H54    UCA  115  
UCA  H55    H55  H  0  1  N  N  N  -11.373  39.142   3.704   -6.645  -9.236   0.089  H55    UCA  116  
#   #
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
UCA  C4     C5     DOUB  Y  N    1  
UCA  C4     N3     SING  Y  N    2  
UCA  C4     N9     SING  Y  N    3  
UCA  C5     C6     SING  Y  N    4  
UCA  C5     N7     SING  Y  N    5  
UCA  C6     N1     DOUB  Y  N    6  
UCA  C6     N6     SING  N  N    7  
UCA  C8     N9     SING  Y  N    8  
UCA  C8     N7     DOUB  Y  N    9  
UCA  N1     C2     SING  Y  N   10  
UCA  N3     C2     DOUB  Y  N   11  
UCA  OAG    CBT    DOUB  N  N   12  
UCA  CBT    CBA    SING  N  N   13  
UCA  CBT    CCC    SING  N  N   14  
UCA  CBA    CBD    SING  N  N   15  
UCA  CBD    CCI    SING  N  N   16  
UCA  CCI    CAC    SING  N  N   17  
UCA  CCI    CBU    SING  N  N   18  
UCA  CCI    CCD    SING  N  N   19  
UCA  CBU    OAH    DOUB  N  N   20  
UCA  CBU    CAZ    SING  N  N   21  
UCA  CAZ    CBC    SING  N  N   22  
UCA  CBC    CCD    SING  N  N   23  
UCA  CCD    CCC    SING  N  N   24  
UCA  CCC    CBB    SING  N  N   25  
UCA  CBB    CAY    SING  N  N   26  
UCA  CAY    CBS    SING  N  N   27  
UCA  CBS    OAF    DOUB  N  N   28  
UCA  CBS    SBQ    SING  N  N   29  
UCA  SBQ    CAW    SING  N  N   30  
UCA  CAW    CAU    SING  N  N   31  
UCA  CAU    NBJ    SING  N  N   32  
UCA  NBJ    CBR    SING  N  N   33  
UCA  CBR    OAE    DOUB  N  N   34  
UCA  CBR    CAX    SING  N  N   35  
UCA  CAX    CAV    SING  N  N   36  
UCA  CAV    NBK    SING  N  N   37  
UCA  NBK    CBV    SING  N  N   38  
UCA  CBV    OAI    DOUB  N  N   39  
UCA  CBV    CBZ    SING  N  N   40  
UCA  CBZ    OAM    SING  N  N   41  
UCA  CBZ    CCH    SING  N  N   42  
UCA  CCH    CAA    SING  N  N   43  
UCA  CCH    CAB    SING  N  N   44  
UCA  CCH    CBF    SING  N  N   45  
UCA  CBF    OBM    SING  N  N   46  
UCA  OBM    PCL    SING  N  N   47  
UCA  PCL    OAR    DOUB  N  N   48  
UCA  PCL    OAL    SING  N  N   49  
UCA  PCL    OBP    SING  N  N   50  
UCA  OBP    PCK    SING  N  N   51  
UCA  PCK    OAQ    DOUB  N  N   52  
UCA  PCK    OAK    SING  N  N   53  
UCA  PCK    "O5'"  SING  N  N   54  
UCA  "O5'"  "C5'"  SING  N  N   55  
UCA  "C5'"  "C4'"  SING  N  N   56  
UCA  "C4'"  "O4'"  SING  N  N   57  
UCA  "C4'"  "C3'"  SING  N  N   58  
UCA  "O4'"  "C1'"  SING  N  N   59  
UCA  "C3'"  "O3'"  SING  N  N   60  
UCA  "C3'"  "C2'"  SING  N  N   61  
UCA  "O3'"  PCJ    SING  N  N   62  
UCA  PCJ    OAO    DOUB  N  N   63  
UCA  PCJ    OAP    SING  N  N   64  
UCA  PCJ    OAJ    SING  N  N   65  
UCA  "C2'"  "O2'"  SING  N  N   66  
UCA  "C2'"  "C1'"  SING  N  N   67  
UCA  "C1'"  N9     SING  N  N   68  
UCA  C8     H1     SING  N  N   69  
UCA  CBA    H4     SING  N  N   70  
UCA  CBA    H5     SING  N  N   71  
UCA  CBD    H6     SING  N  N   72  
UCA  CBD    H7     SING  N  N   73  
UCA  CAC    H8     SING  N  N   74  
UCA  CAC    H9     SING  N  N   75  
UCA  CAC    H10    SING  N  N   76  
UCA  CAZ    H11    SING  N  N   77  
UCA  CAZ    H12    SING  N  N   78  
UCA  CBC    H13    SING  N  N   79  
UCA  CBC    H14    SING  N  N   80  
UCA  CCD    H15    SING  N  N   81  
UCA  CCC    H16    SING  N  N   82  
UCA  CBB    H17    SING  N  N   83  
UCA  CBB    H18    SING  N  N   84  
UCA  CAY    H19    SING  N  N   85  
UCA  CAY    H20    SING  N  N   86  
UCA  CAW    H22    SING  N  N   87  
UCA  CAW    H23    SING  N  N   88  
UCA  CAU    H24    SING  N  N   89  
UCA  CAU    H25    SING  N  N   90  
UCA  NBJ    H26    SING  N  N   91  
UCA  CAX    H27    SING  N  N   92  
UCA  CAX    H28    SING  N  N   93  
UCA  CAV    H29    SING  N  N   94  
UCA  CAV    H30    SING  N  N   95  
UCA  NBK    H31    SING  N  N   96  
UCA  CBZ    H32    SING  N  N   97  
UCA  OAM    H33    SING  N  N   98  
UCA  CAA    H34    SING  N  N   99  
UCA  CAA    H35    SING  N  N  100  
UCA  CAA    H36    SING  N  N  101  
UCA  CAB    H37    SING  N  N  102  
UCA  CAB    H38    SING  N  N  103  
UCA  CAB    H39    SING  N  N  104  
UCA  CBF    H40    SING  N  N  105  
UCA  CBF    H41    SING  N  N  106  
UCA  OAL    H42    SING  N  N  107  
UCA  OAK    H43    SING  N  N  108  
UCA  "C5'"  H44    SING  N  N  109  
UCA  "C5'"  H45    SING  N  N  110  
UCA  "C4'"  H46    SING  N  N  111  
UCA  "C3'"  H47    SING  N  N  112  
UCA  OAP    H48    SING  N  N  113  
UCA  OAJ    H49    SING  N  N  114  
UCA  "C2'"  H50    SING  N  N  115  
UCA  "O2'"  H51    SING  N  N  116  
UCA  "C1'"  H52    SING  N  N  117  
UCA  C2     H53    SING  N  N  118  
UCA  N6     H54    SING  N  N  119  
UCA  N6     H55    SING  N  N  120  
#   #
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
UCA  SMILES            ACDLabs               12.01  "O=C1CCC2C1(C)CCC(=O)C2CCC(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OCC5OC(n4cnc3c(ncnc34)N)C(O)C5OP(=O)(O)O"  
UCA  InChI             InChI                 1.03   "InChI=1S/C34H52N7O19P3S/c1-33(2,28(47)31(48)37-11-9-23(44)36-12-13-64-24(45)7-4-18-19-5-6-22(43)34(19,3)10-8-20(18)42)15-57-63(54,55)60-62(52,53)56-14-21-27(59-61(49,50)51)26(46)32(58-21)41-17-40-25-29(35)38-16-39-30(25)41/h16-19,21,26-28,32,46-47H,4-15H2,1-3H3,(H,36,44)(H,37,48)(H,52,53)(H,54,55)(H2,35,38,39)(H2,49,50,51)/t18-,19-,21+,26+,27+,28-,32+,34-/m0/s1"  
UCA  InChIKey          InChI                 1.03   IWNWMTZIJPUDPV-MDQHZGBLSA-N  
UCA  SMILES_CANONICAL  CACTVS                3.385  "CC(C)(CO[P](O)(=O)O[P](O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O[P](O)(O)=O)n2cnc3c(N)ncnc23)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CC[C@H]4[C@@H]5CCC(=O)[C@@]5(C)CCC4=O"  
UCA  SMILES            CACTVS                3.385  "CC(C)(CO[P](O)(=O)O[P](O)(=O)OC[CH]1O[CH]([CH](O)[CH]1O[P](O)(O)=O)n2cnc3c(N)ncnc23)[CH](O)C(=O)NCCC(=O)NCCSC(=O)CC[CH]4[CH]5CCC(=O)[C]5(C)CCC4=O"  
UCA  SMILES_CANONICAL  "OpenEye OEToolkits"  1.7.6  "C[C@]12CCC(=O)[C@H]([C@@H]1CCC2=O)CCC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]3[C@H]([C@H]([C@@H](O3)n4cnc5c4ncnc5N)O)OP(=O)(O)O)O"  
UCA  SMILES            "OpenEye OEToolkits"  1.7.6  "CC12CCC(=O)C(C1CCC2=O)CCC(=O)SCCNC(=O)CCNC(=O)C(C(C)(C)COP(=O)(O)OP(=O)(O)OCC3C(C(C(O3)n4cnc5c4ncnc5N)O)OP(=O)(O)O)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
UCA  "SYSTEMATIC NAME"  ACDLabs               12.01  "S-{(3R,5R,9R)-1-[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)tetrahydrofuran-2-yl]-3,5,9-trihydroxy-8,8-dimethyl-3,5-dioxido-10,14-dioxo-2,4,6-trioxa-11,15-diaza-3lambda~5~,5lambda~5~-diphosphaheptadecan-17-yl} 3-[(3aS,4S,7aS)-7a-methyl-1,5-dioxooctahydro-1H-inden-4-yl]propanethioate (non-preferred name)"  
UCA  "SYSTEMATIC NAME"  "OpenEye OEToolkits"  1.7.6  "S-[2-[3-[[(2R)-4-[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-oxidanyl-3-phosphonooxy-oxolan-2-yl]methoxy-oxidanyl-phosphoryl]oxy-oxidanyl-phosphoryl]oxy-3,3-dimethyl-2-oxidanyl-butanoyl]amino]propanoylamino]ethyl] 3-[(3aS,4S,7aS)-7a-methyl-1,5-bis(oxidanylidene)-2,3,3a,4,6,7-hexahydroinden-4-yl]propanethioate"  
#   #
loop_
_pdbx_chem_comp_audit.comp_id
_pdbx_chem_comp_audit.action_type
_pdbx_chem_comp_audit.date
_pdbx_chem_comp_audit.processing_site
UCA  "Create component"    2014-08-27  RCSB  
UCA  "Other modification"  2014-09-02  RCSB  
UCA  "Initial release"     2014-11-26  RCSB  
UCA  "Modify synonyms"     2021-03-01  PDBE  
#
_pdbx_chem_comp_synonyms.ordinal     1
_pdbx_chem_comp_synonyms.comp_id     UCA
_pdbx_chem_comp_synonyms.name        HIP-CoA
_pdbx_chem_comp_synonyms.provenance  ?
_pdbx_chem_comp_synonyms.type        ?
##
