data_MC0
#

_chem_comp.id                                   MC0
_chem_comp.name                                 "(S)-Methylmalonyl-Coenzyme A"
_chem_comp.type                                 non-polymer
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C25 H40 N7 O19 P3 S"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        "(3S,5R,9R,20S)-1-[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)tetrahydrofuran-2-yl]-3,5,9-trihydroxy-8,8,20-trimethyl-10,14,19-trioxo-2,4,6-trioxa-18-thia-11,15-diaza-3,5-diphosphahenicosan-21-oic acid 3,5-dioxide (non-preferred name)"
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2020-06-11
_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                       867.607
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    MC0
_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       6WF7
_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
MC0  C8     C1   C  0  1  Y  N  N  13.164   0.606   2.958   -2.890  -3.808  -0.152  C8     MC0   1  
MC0  N9     N1   N  0  1  Y  N  N  12.447   1.253   3.914   -4.003  -3.682  -0.928  N9     MC0   2  
MC0  C4     C2   C  0  1  Y  N  N  12.675   2.603   3.740   -4.040  -4.763  -1.773  C4     MC0   3  
MC0  C5     C3   C  0  1  Y  N  N  13.478   2.685   2.616   -2.905  -5.533  -1.466  C5     MC0   4  
MC0  N7     N2   N  0  1  Y  N  N  13.806   1.423   2.130   -2.244  -4.891  -0.472  N7     MC0   5  
MC0  N3     N3   N  0  1  Y  N  N  12.166   3.615   4.441   -4.862  -5.178  -2.730  N3     MC0   6  
MC0  C2     C4   C  0  1  Y  N  N  12.593   4.759   3.931   -4.621  -6.295  -3.384  C2     MC0   7  
MC0  N1     N4   N  0  1  Y  N  N  13.384   5.011   2.869   -3.569  -7.051  -3.131  N1     MC0   8  
MC0  C6     C5   C  0  1  Y  N  N  13.862   3.961   2.160   -2.690  -6.716  -2.192  C6     MC0   9  
MC0  N6     N5   N  0  1  N  N  N  14.639   4.191   1.091   -1.590  -7.516  -1.934  N6     MC0  10  
MC0  "C1'"  C6   C  0  1  N  N  R  11.610   0.623   4.950   -4.981  -2.593  -0.872  "C1'"  MC0  11  
MC0  "C2'"  C7   C  0  1  N  N  R  10.558  -0.301   4.328   -6.131  -2.953   0.095  "C2'"  MC0  12  
MC0  "O2'"  O1   O  0  1  N  N  N   9.421   0.416   3.910   -7.260  -3.444  -0.631  "O2'"  MC0  13  
MC0  "C3'"  C8   C  0  1  N  N  S  10.277  -1.225   5.512   -6.473  -1.614   0.787  "C3'"  MC0  14  
MC0  "O3'"  O2   O  0  1  N  N  N   9.425  -0.514   6.373   -7.823  -1.238   0.510  "O3'"  MC0  15  
MC0  "C4'"  C9   C  0  1  N  N  R  11.668  -1.395   6.115   -5.489  -0.604   0.157  "C4'"  MC0  16  
MC0  "O4'"  O3   O  0  1  N  N  N  12.437  -0.218   5.694   -4.381  -1.407  -0.306  "O4'"  MC0  17  
MC0  "C5'"  C10  C  0  1  N  N  N  12.387  -2.618   5.649   -5.016   0.405   1.206  "C5'"  MC0  18  
MC0  "O5'"  O4   O  0  1  N  N  N  12.633  -2.490   4.222   -4.201   1.397   0.579  "O5'"  MC0  19  
MC0  P1     P1   P  0  1  N  N  N  12.551  -3.697   3.171   -3.531   2.619   1.386  P1     MC0  20  
MC0  O11    O5   O  0  1  N  N  N  11.691  -3.323   1.998   -2.726   2.087   2.508  O11    MC0  21  
MC0  O12    O6   O  0  1  N  N  N  12.294  -4.966   3.918   -4.687   3.579   1.962  O12    MC0  22  
MC0  O6     O7   O  0  1  N  N  N  14.042  -3.770   2.644   -2.580   3.459   0.394  O6     MC0  23  
MC0  P2     P2   P  0  1  N  N  N  15.214  -4.107   3.666   -1.361   4.486   0.618  P2     MC0  24  
MC0  O21    O8   O  0  1  N  N  N  14.751  -3.959   5.071   -1.937   5.903   1.120  O21    MC0  25  
MC0  O22    O9   O  0  1  N  N  N  15.867  -5.395   3.291   -0.437   3.940   1.638  O22    MC0  26  
MC0  O7     O10  O  0  1  N  N  N  16.262  -2.974   3.195   -0.569   4.689  -0.769  O7     MC0  27  
MC0  CPB    C11  C  0  1  N  N  N  16.089  -1.595   3.647    0.628   5.462  -0.876  CPB    MC0  28  
MC0  CPA    C12  C  0  1  N  N  N  17.510  -1.073   3.781    1.116   5.449  -2.326  CPA    MC0  29  
MC0  CP7    C13  C  0  1  N  N  R  18.199  -1.139   2.421    2.398   6.276  -2.440  CP7    MC0  30  
MC0  CP9    C14  C  0  1  N  N  N  18.311  -1.982   4.716    1.399   4.008  -2.755  CP9    MC0  31  
MC0  CP8    C15  C  0  1  N  N  N  17.467   0.342   4.345    0.039   6.049  -3.232  CP8    MC0  32  
MC0  OP3    O11  O  0  1  N  N  N  17.497  -0.538   1.390    2.106   7.648  -2.167  OP3    MC0  33  
MC0  CP6    C16  C  0  1  N  N  N  19.612  -0.614   2.411    3.412   5.771  -1.447  CP6    MC0  34  
MC0  OP2    O12  O  0  1  N  N  N  20.540  -1.323   2.819    3.697   6.441  -0.476  OP2    MC0  35  
MC0  NP2    N6   N  0  1  N  N  N  19.835   0.612   1.992    4.003   4.575  -1.636  NP2    MC0  36  
MC0  CP5    C17  C  0  1  N  N  N  21.171   1.208   1.841    4.910   4.036  -0.619  CP5    MC0  37  
MC0  CP4    C18  C  0  1  N  N  N  21.818   1.003   0.480    5.440   2.676  -1.077  CP4    MC0  38  
MC0  CP3    C19  C  0  1  N  N  N  21.148   1.820  -0.608    6.373   2.122  -0.031  CP3    MC0  39  
MC0  OP1    O13  O  0  1  N  N  N  20.064   2.353  -0.396    6.592   2.753   0.982  OP1    MC0  40  
MC0  NP1    N7   N  0  1  N  N  N  21.717   1.856  -1.808    6.964   0.926  -0.221  NP1    MC0  41  
MC0  CP2    C20  C  0  1  N  N  N  21.210   2.614  -2.943    7.871   0.387   0.797  CP2    MC0  42  
MC0  CP1    C21  C  0  1  N  N  N  21.765   4.023  -3.022    8.401  -0.972   0.338  CP1    MC0  43  
MC0  P3     P3   P  0  1  N  N  N   8.190  -1.461   6.999   -8.920  -0.998   1.663  P3     MC0  44  
MC0  O31    O14  O  0  1  N  N  N   7.220  -0.282   7.217  -10.286  -0.461   1.001  O31    MC0  45  
MC0  O32    O15  O  0  1  N  N  N   8.688  -2.105   8.299   -9.205  -2.384   2.431  O32    MC0  46  
MC0  O33    O16  O  0  1  N  N  N   7.794  -2.478   5.934   -8.413   0.004   2.627  O33    MC0  47  
MC0  S      S1   S  0  1  N  N  N  23.562   3.945  -3.332    9.521  -1.638   1.595  S      MC0  48  
MC0  CS1    C22  C  0  1  N  N  N  24.147   5.566  -3.009    9.957  -3.117   0.852  CS1    MC0  49  
MC0  OS1    O17  O  0  1  N  N  N  23.465   6.485  -2.636    9.498  -3.409  -0.233  OS1    MC0  50  
MC0  CS2    C23  C  0  1  N  N  S  25.654   5.629  -3.208   10.910  -4.057   1.545  CS2    MC0  51  
MC0  CS3    C24  C  0  1  N  N  N  26.080   4.679  -4.321   10.320  -4.479   2.892  CS3    MC0  52  
MC0  CS4    C25  C  0  1  N  N  N  26.253   6.972  -3.642   11.126  -5.276   0.686  CS4    MC0  53  
MC0  OS4    O18  O  0  1  N  N  N  26.652   6.957  -4.815   10.564  -5.373  -0.379  OS4    MC0  54  
MC0  OS5    O19  O  0  1  N  N  N  26.359   7.944  -2.821   11.943  -6.256   1.105  OS5    MC0  55  
MC0  H1     H1   H  0  1  N  N  N  13.208  -0.470   2.879   -2.586  -3.109   0.613  H1     MC0  56  
MC0  H2     H2   H  0  1  N  N  N  12.250   5.639   4.454   -5.310  -6.604  -4.156  H2     MC0  57  
MC0  H3     H3   H  0  1  N  N  N  14.757   5.177   0.970   -0.956  -7.260  -1.245  H3     MC0  58  
MC0  H4     H4   H  0  1  N  N  N  15.532   3.763   1.230   -1.453  -8.330  -2.442  H4     MC0  59  
MC0  H5     H5   H  0  1  N  N  N  11.121   1.384   5.576   -5.372  -2.382  -1.867  H5     MC0  60  
MC0  H6     H6   H  0  1  N  N  N  11.005  -0.874   3.502   -5.798  -3.688   0.828  H6     MC0  61  
MC0  H7     H7   H  0  1  N  N  N   8.790  -0.184   3.530   -7.084  -4.251  -1.133  H7     MC0  62  
MC0  H8     H8   H  0  1  N  N  N   9.861  -2.188   5.181   -6.308  -1.687   1.862  H8     MC0  63  
MC0  H9     H9   H  0  1  N  N  N  11.584  -1.414   7.212   -5.959  -0.088  -0.680  H9     MC0  64  
MC0  H10    H10  H  0  1  N  N  N  11.770  -3.508   5.841   -5.881   0.883   1.666  H10    MC0  65  
MC0  H11    H11  H  0  1  N  N  N  13.344  -2.713   6.184   -4.437  -0.111   1.971  H11    MC0  66  
MC0  H12    H12  H  0  1  N  N  N  11.556  -5.420   3.528   -5.255   3.965   1.281  H12    MC0  67  
MC0  H13    H13  H  0  1  N  N  N  14.949  -4.752   5.555   -2.551   6.320   0.500  H13    MC0  68  
MC0  H14    H14  H  0  1  N  N  N  15.525  -1.008   2.907    0.426   6.489  -0.570  H14    MC0  69  
MC0  H15    H15  H  0  1  N  N  N  15.567  -1.563   4.615    1.395   5.035  -0.230  H15    MC0  70  
MC0  H16    H16  H  0  1  N  N  N  18.276  -2.210   2.181    2.801   6.185  -3.449  H16    MC0  71  
MC0  H17    H17  H  0  1  N  N  N  17.855  -1.972   5.717    0.468   3.442  -2.764  H17    MC0  72  
MC0  H18    H18  H  0  1  N  N  N  18.307  -3.009   4.322    1.836   4.005  -3.754  H18    MC0  73  
MC0  H19    H19  H  0  1  N  N  N  19.347  -1.619   4.781    2.096   3.550  -2.053  H19    MC0  74  
MC0  H20    H20  H  0  1  N  N  N  16.962   0.333   5.322   -0.249   7.030  -2.854  H20    MC0  75  
MC0  H21    H21  H  0  1  N  N  N  18.493   0.720   4.466    0.431   6.150  -4.244  H21    MC0  76  
MC0  H22    H22  H  0  1  N  N  N  16.915   0.996   3.653   -0.832   5.394  -3.244  H22    MC0  77  
MC0  H23    H23  H  0  1  N  N  N  16.603  -0.860   1.385    1.743   7.804  -1.284  H23    MC0  78  
MC0  H24    H24  H  0  1  N  N  N  19.043   1.177   1.760    3.829   4.070  -2.446  H24    MC0  79  
MC0  H25    H25  H  0  1  N  N  N  21.830   0.765   2.602    5.745   4.722  -0.476  H25    MC0  80  
MC0  H26    H26  H  0  1  N  N  N  21.083   2.290   2.017    4.372   3.918   0.322  H26    MC0  81  
MC0  H27    H27  H  0  1  N  N  N  21.751  -0.062   0.214    4.606   1.990  -1.220  H27    MC0  82  
MC0  H28    H28  H  0  1  N  N  N  22.875   1.299   0.543    5.979   2.794  -2.018  H28    MC0  83  
MC0  H29    H29  H  0  1  N  N  N  22.553   1.324  -1.941    6.789   0.421  -1.030  H29    MC0  84  
MC0  H30    H30  H  0  1  N  N  N  20.115   2.675  -2.861    8.705   1.074   0.939  H30    MC0  85  
MC0  H31    H31  H  0  1  N  N  N  21.479   2.081  -3.867    7.332   0.269   1.737  H31    MC0  86  
MC0  H32    H32  H  0  1  N  N  N  21.578   4.546  -2.072    7.567  -1.659   0.195  H32    MC0  87  
MC0  H33    H33  H  0  1  N  N  N  21.274   4.566  -3.843    8.939  -0.854  -0.602  H33    MC0  88  
MC0  H34    H34  H  0  1  N  N  N   6.481  -0.366   6.626  -10.994  -0.294   1.639  H34    MC0  89  
MC0  H35    H35  H  0  1  N  N  N   8.663  -3.051   8.214   -9.540  -3.088   1.859  H35    MC0  90  
MC0  H36    H36  H  0  1  N  N  N  26.144   5.316  -2.274   11.863  -3.553   1.707  H36    MC0  91  
MC0  H37    H37  H  0  1  N  N  N  25.698   3.670  -4.109   11.010  -5.159   3.393  H37    MC0  92  
MC0  H38    H38  H  0  1  N  N  N  25.672   5.031  -5.280   10.164  -3.597   3.513  H38    MC0  93  
MC0  H39    H39  H  0  1  N  N  N  27.178   4.651  -4.378    9.367  -4.983   2.730  H39    MC0  94  
MC0  H40    H40  H  0  1  N  N  N  26.797   8.672  -3.246   12.050  -7.018   0.520  H40    MC0  95  
#   #
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
MC0  OS4    CS4    DOUB  N  N   1  
MC0  CS3    CS2    SING  N  N   2  
MC0  CS4    CS2    SING  N  N   3  
MC0  CS4    OS5    SING  N  N   4  
MC0  S      CP1    SING  N  N   5  
MC0  S      CS1    SING  N  N   6  
MC0  CS2    CS1    SING  N  N   7  
MC0  CP1    CP2    SING  N  N   8  
MC0  CS1    OS1    DOUB  N  N   9  
MC0  CP2    NP1    SING  N  N  10  
MC0  NP1    CP3    SING  N  N  11  
MC0  CP3    OP1    DOUB  N  N  12  
MC0  CP3    CP4    SING  N  N  13  
MC0  CP4    CP5    SING  N  N  14  
MC0  N6     C6     SING  N  N  15  
MC0  OP3    CP7    SING  N  N  16  
MC0  CP5    NP2    SING  N  N  17  
MC0  NP2    CP6    SING  N  N  18  
MC0  O11    P1     DOUB  N  N  19  
MC0  N7     C5     SING  Y  N  20  
MC0  N7     C8     DOUB  Y  N  21  
MC0  C6     C5     DOUB  Y  N  22  
MC0  C6     N1     SING  Y  N  23  
MC0  CP6    CP7    SING  N  N  24  
MC0  CP6    OP2    DOUB  N  N  25  
MC0  CP7    CPA    SING  N  N  26  
MC0  C5     C4     SING  Y  N  27  
MC0  O6     P1     SING  N  N  28  
MC0  O6     P2     SING  N  N  29  
MC0  N1     C2     DOUB  Y  N  30  
MC0  C8     N9     SING  Y  N  31  
MC0  P1     O12    SING  N  N  32  
MC0  P1     "O5'"  SING  N  N  33  
MC0  O7     CPB    SING  N  N  34  
MC0  O7     P2     SING  N  N  35  
MC0  O22    P2     DOUB  N  N  36  
MC0  CPB    CPA    SING  N  N  37  
MC0  P2     O21    SING  N  N  38  
MC0  C4     N9     SING  Y  N  39  
MC0  C4     N3     DOUB  Y  N  40  
MC0  CPA    CP8    SING  N  N  41  
MC0  CPA    CP9    SING  N  N  42  
MC0  "O2'"  "C2'"  SING  N  N  43  
MC0  N9     "C1'"  SING  N  N  44  
MC0  C2     N3     SING  Y  N  45  
MC0  "O5'"  "C5'"  SING  N  N  46  
MC0  "C2'"  "C1'"  SING  N  N  47  
MC0  "C2'"  "C3'"  SING  N  N  48  
MC0  "C1'"  "O4'"  SING  N  N  49  
MC0  "C3'"  "C4'"  SING  N  N  50  
MC0  "C3'"  "O3'"  SING  N  N  51  
MC0  "C5'"  "C4'"  SING  N  N  52  
MC0  "O4'"  "C4'"  SING  N  N  53  
MC0  O33    P3     DOUB  N  N  54  
MC0  "O3'"  P3     SING  N  N  55  
MC0  P3     O31    SING  N  N  56  
MC0  P3     O32    SING  N  N  57  
MC0  C8     H1     SING  N  N  58  
MC0  C2     H2     SING  N  N  59  
MC0  N6     H3     SING  N  N  60  
MC0  N6     H4     SING  N  N  61  
MC0  "C1'"  H5     SING  N  N  62  
MC0  "C2'"  H6     SING  N  N  63  
MC0  "O2'"  H7     SING  N  N  64  
MC0  "C3'"  H8     SING  N  N  65  
MC0  "C4'"  H9     SING  N  N  66  
MC0  "C5'"  H10    SING  N  N  67  
MC0  "C5'"  H11    SING  N  N  68  
MC0  O12    H12    SING  N  N  69  
MC0  O21    H13    SING  N  N  70  
MC0  CPB    H14    SING  N  N  71  
MC0  CPB    H15    SING  N  N  72  
MC0  CP7    H16    SING  N  N  73  
MC0  CP9    H17    SING  N  N  74  
MC0  CP9    H18    SING  N  N  75  
MC0  CP9    H19    SING  N  N  76  
MC0  CP8    H20    SING  N  N  77  
MC0  CP8    H21    SING  N  N  78  
MC0  CP8    H22    SING  N  N  79  
MC0  OP3    H23    SING  N  N  80  
MC0  NP2    H24    SING  N  N  81  
MC0  CP5    H25    SING  N  N  82  
MC0  CP5    H26    SING  N  N  83  
MC0  CP4    H27    SING  N  N  84  
MC0  CP4    H28    SING  N  N  85  
MC0  NP1    H29    SING  N  N  86  
MC0  CP2    H30    SING  N  N  87  
MC0  CP2    H31    SING  N  N  88  
MC0  CP1    H32    SING  N  N  89  
MC0  CP1    H33    SING  N  N  90  
MC0  O31    H34    SING  N  N  91  
MC0  O32    H35    SING  N  N  92  
MC0  CS2    H36    SING  N  N  93  
MC0  CS3    H37    SING  N  N  94  
MC0  CS3    H38    SING  N  N  95  
MC0  CS3    H39    SING  N  N  96  
MC0  OS5    H40    SING  N  N  97  
#   #
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
MC0  SMILES            ACDLabs               12.01  "c3n(C1OC(C(C1O)OP(O)(O)=O)COP(O)(=O)OP(O)(=O)OCC(C)(C)C(O)C(=O)NCCC(=O)NCCSC(=O)C(C)C(O)=O)c2ncnc(c2n3)N"  
MC0  InChI             InChI                 1.03   "InChI=1S/C25H40N7O19P3S/c1-12(23(37)38)24(39)55-7-6-27-14(33)4-5-28-21(36)18(35)25(2,3)9-48-54(45,46)51-53(43,44)47-8-13-17(50-52(40,41)42)16(34)22(49-13)32-11-31-15-19(26)29-10-30-20(15)32/h10-13,16-18,22,34-35H,4-9H2,1-3H3,(H,27,33)(H,28,36)(H,37,38)(H,43,44)(H,45,46)(H2,26,29,30)(H2,40,41,42)/t12-,13+,16+,17+,18-,22+/m0/s1"  
MC0  InChIKey          InChI                 1.03   MZFOKIKEPGUZEN-IBNUZSNCSA-N  
MC0  SMILES_CANONICAL  CACTVS                3.385  "C[C@@H](C(O)=O)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(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"  
MC0  SMILES            CACTVS                3.385  "C[CH](C(O)=O)C(=O)SCCNC(=O)CCNC(=O)[CH](O)C(C)(C)CO[P](O)(=O)O[P](O)(=O)OC[CH]1O[CH]([CH](O)[CH]1O[P](O)(O)=O)n2cnc3c(N)ncnc23"  
MC0  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.7  "C[C@@H](C(=O)O)C(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)n2cnc3c2ncnc3N)O)OP(=O)(O)O)O"  
MC0  SMILES            "OpenEye OEToolkits"  2.0.7  "CC(C(=O)O)C(=O)SCCNC(=O)CCNC(=O)C(C(C)(C)COP(=O)(O)OP(=O)(O)OCC1C(C(C(O1)n2cnc3c2ncnc3N)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
MC0  "SYSTEMATIC NAME"  ACDLabs               12.01  "(3S,5R,9R,20S)-1-[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)tetrahydrofuran-2-yl]-3,5,9-trihydroxy-8,8,20-trimethyl-10,14,19-trioxo-2,4,6-trioxa-18-thia-11,15-diaza-3,5-diphosphahenicosan-21-oic acid 3,5-dioxide (non-preferred name)"  
MC0  "SYSTEMATIC NAME"  "OpenEye OEToolkits"  2.0.7  "(2~{S})-3-[2-[3-[[(2~{R})-4-[[[(2~{R},3~{S},4~{R},5~{R})-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]ethylsulfanyl]-2-methyl-3-oxidanylidene-propanoic acid"  
#   #
loop_
_pdbx_chem_comp_audit.comp_id
_pdbx_chem_comp_audit.action_type
_pdbx_chem_comp_audit.date
_pdbx_chem_comp_audit.processing_site
MC0  "Create component"  2020-06-11  RCSB  
MC0  "Initial release"   2020-07-08  RCSB  
MC0  "Modify synonyms"   2021-03-13  RCSB  
#
_pdbx_chem_comp_synonyms.ordinal     1
_pdbx_chem_comp_synonyms.comp_id     MC0
_pdbx_chem_comp_synonyms.name        "(3S,5R,9R,20S)-1-[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)tetrahydrofuran-2-yl]-3,5,9-trihydroxy-8,8,20-trimethyl-10,14,19-trioxo-2,4,6-trioxa-18-thia-11,15-diaza-3,5-diphosphahenicosan-21-oic acid 3,5-dioxide (non-preferred name)"
_pdbx_chem_comp_synonyms.provenance  PDB
_pdbx_chem_comp_synonyms.type        ?
##
