data_5R2
#

_chem_comp.id                                   5R2
_chem_comp.name                                 "2-Methyl-2-propanyl {(2R,6S,12Z,13aS,14aR,16aS)-14a-[(cyclopropylsulfonyl)carbamoyl]-2-[(3-ethyl-7-methoxy-2-quinoxalinyl)oxy]-5,16-dioxo-1,2,3,5,6,7,8,9,10,11,13a,14,14a,15,16,16a-hexadecahydrocyclop ropa[e]pyrrolo[1,2-a][1,4]diazacyclopentadecin-6-yl}carbamate"
_chem_comp.type                                 NON-POLYMER
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C37 H50 N6 O9 S"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        "MK-5172 P1-P3 macrocyclic analogue"
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2015-11-12
_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                       754.893
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    ?
_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       5EPN
_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
5R2  C10   C1   C  0  1  N  N  N  -15.080  -18.496  17.162  -0.793   0.581   0.808  C10   5R2    1  
5R2  C13   C2   C  0  1  N  N  S  -17.361  -20.165  16.151   0.443   2.862  -0.581  C13   5R2    2  
5R2  C15   C3   C  0  1  N  N  N  -16.803  -21.948  17.924   2.516   3.942  -1.459  C15   5R2    3  
5R2  C17   C4   C  0  1  N  N  N  -15.378  -24.000  17.463   4.949   4.506  -1.398  C17   5R2    4  
5R2  C20   C5   C  0  1  N  N  N  -14.191  -23.964  14.632   5.784   1.838   0.824  C20   5R2    5  
5R2  C21   C6   C  0  1  N  N  R  -13.104  -23.987  13.629   6.102   0.367   0.745  C21   5R2    6  
5R2  C22   C7   C  0  1  N  N  N  -12.807  -22.820  12.785   6.265  -0.394   2.062  C22   5R2    7  
5R2  C01   C8   C  0  1  N  N  N  -15.375  -14.517  12.587  -4.306   0.697   4.288  C01   5R2    8  
5R2  C02   C9   C  0  1  N  N  N  -14.764  -15.374  13.597  -4.157  -0.817   4.126  C02   5R2    9  
5R2  C03   C10  C  0  1  Y  N  N  -13.791  -14.769  14.553  -4.374  -1.192   2.682  C03   5R2   10  
5R2  C04   C11  C  0  1  Y  N  N  -13.648  -15.401  15.759  -3.282  -1.224   1.801  C04   5R2   11  
5R2  O05   O1   O  0  1  N  N  N  -14.445  -16.477  16.029  -2.042  -0.919   2.256  O05   5R2   12  
5R2  C06   C12  C  0  1  N  N  R  -13.955  -17.390  16.973  -0.992  -0.862   1.289  C06   5R2   13  
5R2  C07   C13  C  0  1  N  N  N  -12.915  -18.041  16.562   0.340  -1.282   1.929  C07   5R2   14  
5R2  C08   C14  C  0  1  N  N  S  -13.387  -19.362  15.883   1.282  -0.081   1.781  C08   5R2   15  
5R2  N09   N1   N  0  1  N  N  N  -14.916  -19.346  16.193   0.635   0.891   0.897  N09   5R2   16  
5R2  C11   C15  C  0  1  N  N  N  -15.928  -20.197  15.630   1.250   1.914   0.270  C11   5R2   17  
5R2  O12   O2   O  0  1  N  N  N  -15.666  -20.935  14.803   2.446   2.072   0.390  O12   5R2   18  
5R2  C14   C16  C  0  1  N  N  N  -17.790  -21.466  16.844   1.196   4.186  -0.724  C14   5R2   19  
5R2  C16   C17  C  0  1  N  N  N  -16.659  -23.447  18.012   3.546   4.983  -1.017  C16   5R2   20  
5R2  C18   C18  C  0  1  N  N  N  -15.598  -25.014  16.396   5.704   4.084  -0.136  C18   5R2   21  
5R2  C19   C19  C  0  1  N  N  N  -14.392  -25.048  15.452   6.020   2.612  -0.208  C19   5R2   22  
5R2  C23   C20  C  0  1  N  N  R  -12.297  -22.761  14.207   5.024  -0.620   1.196  C23   5R2   23  
5R2  N24   N2   N  0  1  N  N  N  -12.600  -21.401  14.569   3.756  -0.076   1.685  N24   5R2   24  
5R2  C25   C21  C  0  1  N  N  N  -13.092  -20.904  15.791   2.590  -0.534   1.186  C25   5R2   25  
5R2  O26   O3   O  0  1  N  N  N  -13.279  -21.688  16.665   2.594  -1.312   0.256  O26   5R2   26  
5R2  C27   C22  C  0  1  N  N  N  -11.000  -23.350  14.867   4.924  -1.928   0.453  C27   5R2   27  
5R2  O28   O4   O  0  1  N  N  N  -10.681  -24.424  14.645   5.294  -2.955   0.982  O28   5R2   28  
5R2  N29   N3   N  0  1  N  N  N  -10.172  -22.638  15.760   4.425  -1.956  -0.799  N29   5R2   29  
5R2  S30   S1   S  0  1  N  N  N   -8.896  -23.148  16.486   4.201  -3.405  -1.568  S30   5R2   30  
5R2  O31   O5   O  0  1  N  N  N   -8.070  -23.725  15.663   3.696  -3.047  -2.848  O31   5R2   31  
5R2  O32   O6   O  0  1  N  N  N   -9.240  -24.109  17.307   5.449  -4.071  -1.433  O32   5R2   32  
5R2  C33   C23  C  0  1  N  N  N   -8.143  -21.917  17.569   2.922  -4.243  -0.591  C33   5R2   33  
5R2  C34   C24  C  0  1  N  N  N   -7.065  -21.180  16.823   2.480  -5.634  -1.051  C34   5R2   34  
5R2  C35   C25  C  0  1  N  N  N   -6.698  -22.219  17.796   1.550  -4.434  -1.240  C35   5R2   35  
5R2  N36   N4   N  0  1  N  N  N  -18.311  -19.808  15.226  -0.855   3.105   0.055  N36   5R2   36  
5R2  C37   C26  C  0  1  N  N  N  -18.635  -18.486  14.995  -1.906   3.500  -0.690  C37   5R2   37  
5R2  O38   O7   O  0  1  N  N  N  -17.918  -17.644  15.379  -1.804   3.567  -1.899  O38   5R2   38  
5R2  O39   O8   O  0  1  N  N  N  -19.311  -18.440  13.797  -3.071   3.819  -0.094  O39   5R2   39  
5R2  C40   C27  C  0  1  N  N  N  -19.898  -17.287  13.256  -4.176   4.185  -0.962  C40   5R2   40  
5R2  C41   C28  C  0  1  N  N  N  -20.634  -16.487  14.301  -4.450   3.047  -1.947  C41   5R2   41  
5R2  C42   C29  C  0  1  N  N  N  -20.882  -17.720  12.186  -5.426   4.439  -0.116  C42   5R2   42  
5R2  C43   C30  C  0  1  N  N  N  -18.811  -16.445  12.615  -3.818   5.455  -1.736  C43   5R2   43  
5R2  N44   N5   N  0  1  Y  N  N  -12.814  -14.927  16.626  -3.452  -1.551   0.536  N44   5R2   44  
5R2  C45   C31  C  0  1  Y  N  N  -12.092  -13.824  16.287  -4.677  -1.853   0.088  C45   5R2   45  
5R2  C46   C32  C  0  1  Y  N  N  -11.186  -13.307  17.222  -4.890  -2.204  -1.254  C46   5R2   46  
5R2  C47   C33  C  0  1  Y  N  N  -10.412  -12.184  16.909  -6.151  -2.508  -1.683  C47   5R2   47  
5R2  O48   O9   O  0  1  N  N  N   -9.503  -11.622  17.786  -6.354  -2.848  -2.983  O48   5R2   48  
5R2  C49   C34  C  0  1  N  N  N   -9.223  -12.250  18.983  -7.694  -3.155  -3.371  C49   5R2   49  
5R2  C50   C35  C  0  1  Y  N  N  -10.568  -11.576  15.668  -7.236  -2.473  -0.801  C50   5R2   50  
5R2  C51   C36  C  0  1  Y  N  N  -11.473  -12.079  14.750  -7.063  -2.136   0.505  C51   5R2   51  
5R2  C52   C37  C  0  1  Y  N  N  -12.236  -13.209  15.089  -5.778  -1.818   0.981  C52   5R2   52  
5R2  N53   N6   N  0  1  Y  N  N  -13.094  -13.719  14.209  -5.581  -1.489   2.263  N53   5R2   53  
5R2  H101  H1   H  0  0  N  N  N  -14.963  -18.998  18.134  -1.128   0.674  -0.225  H101  5R2   54  
5R2  H102  H2   H  0  0  N  N  N  -16.079  -18.039  17.104  -1.360   1.262   1.443  H102  5R2   55  
5R2  H131  H3   H  0  0  N  N  N  -17.370  -19.398  16.940   0.288   2.423  -1.567  H131  5R2   56  
5R2  H151  H4   H  0  0  N  N  N  -15.814  -21.520  17.702   2.884   2.944  -1.223  H151  5R2   57  
5R2  H152  H5   H  0  0  N  N  N  -17.152  -21.578  18.899   2.354   4.025  -2.534  H152  5R2   58  
5R2  H171  H6   H  0  0  N  N  N  -14.788  -23.171  17.044   4.872   3.656  -2.076  H171  5R2   59  
5R2  H172  H7   H  0  0  N  N  N  -14.818  -24.470  18.284   5.487   5.316  -1.890  H172  5R2   60  
5R2  H201  H8   H  0  0  N  N  N  -14.827  -23.095  14.720   5.364   2.254   1.727  H201  5R2   61  
5R2  H211  H10  H  0  0  N  N  N  -12.547  -24.922  13.468   6.740   0.069  -0.088  H211  5R2   62  
5R2  H221  H11  H  0  0  N  N  N  -12.088  -22.921  11.958   7.008  -1.191   2.094  H221  5R2   63  
5R2  H222  H12  H  0  0  N  N  N  -13.627  -22.154  12.478   6.138   0.168   2.987  H222  5R2   64  
5R2  H011  H13  H  0  0  N  N  N  -16.062  -15.112  11.967  -4.149   0.968   5.332  H011  5R2   65  
5R2  H012  H14  H  0  0  N  N  N  -15.934  -13.709  13.081  -3.567   1.203   3.666  H012  5R2   66  
5R2  H013  H15  H  0  0  N  N  N  -14.590  -14.083  11.950  -5.307   0.998   3.980  H013  5R2   67  
5R2  H021  H16  H  0  0  N  N  N  -15.581  -15.804  14.195  -3.156  -1.119   4.433  H021  5R2   68  
5R2  H022  H17  H  0  0  N  N  N  -14.237  -16.179  13.064  -4.896  -1.324   4.747  H022  5R2   69  
5R2  H061  H18  H  0  0  N  N  N  -13.790  -16.898  17.943  -1.224  -1.511   0.444  H061  5R2   70  
5R2  H071  H19  H  0  0  N  N  N  -12.359  -17.430  15.836   0.192  -1.515   2.983  H071  5R2   71  
5R2  H072  H20  H  0  0  N  N  N  -12.264  -18.277  17.417   0.750  -2.147   1.407  H072  5R2   72  
5R2  H081  H21  H  0  0  N  N  N  -13.377  -19.077  14.821   1.460   0.369   2.758  H081  5R2   73  
5R2  H141  H22  H  0  0  N  N  N  -18.769  -21.301  17.317   0.589   4.890  -1.292  H141  5R2   74  
5R2  H142  H23  H  0  0  N  N  N  -17.880  -22.253  16.080   1.401   4.596   0.265  H142  5R2   75  
5R2  H161  H24  H  0  0  N  N  N  -16.726  -23.733  19.072   3.339   5.932  -1.510  H161  5R2   76  
5R2  H162  H25  H  0  0  N  N  N  -17.492  -23.902  17.456   3.489   5.115   0.064  H162  5R2   77  
5R2  H181  H26  H  0  0  N  N  N  -15.729  -26.005  16.856   6.632   4.651  -0.061  H181  5R2   78  
5R2  H182  H27  H  0  0  N  N  N  -16.501  -24.752  15.825   5.086   4.281   0.740  H182  5R2   79  
5R2  H191  H28  H  0  0  N  N  N  -13.723  -25.895  15.432   6.440   2.194  -1.111  H191  5R2   80  
5R2  H241  H30  H  0  0  N  N  N  -12.439  -20.718  13.857   3.754   0.613   2.368  H241  5R2   81  
5R2  H291  H31  H  0  0  N  N  N  -10.438  -21.693  15.948   4.198  -1.127  -1.249  H291  5R2   82  
5R2  H331  H34  H  0  0  N  N  N   -8.791  -21.442  18.320   2.950  -4.052   0.481  H331  5R2   83  
5R2  H341  H35  H  0  0  N  N  N   -6.921  -21.359  15.747   2.958  -6.045  -1.940  H341  5R2   84  
5R2  H342  H36  H  0  0  N  N  N   -6.866  -20.122  17.048   2.217  -6.358  -0.280  H342  5R2   85  
5R2  H351  H37  H  0  0  N  N  N   -6.222  -21.935  18.746   0.674  -4.370  -0.594  H351  5R2   86  
5R2  H352  H38  H  0  0  N  N  N   -6.277  -23.173  17.445   1.415  -4.057  -2.254  H352  5R2   87  
5R2  H361  H39  H  0  0  N  N  N  -18.780  -20.523  14.707  -0.957   2.981   1.011  H361  5R2   88  
5R2  H411  H40  H  0  0  N  N  N  -21.077  -15.595  13.835  -4.779   2.164  -1.400  H411  5R2   89  
5R2  H412  H41  H  0  0  N  N  N  -21.430  -17.105  14.742  -5.229   3.352  -2.647  H412  5R2   90  
5R2  H413  H42  H  0  0  N  N  N  -19.931  -16.178  15.089  -3.538   2.815  -2.497  H413  5R2   91  
5R2  H421  H43  H  0  0  N  N  N  -21.358  -16.832  11.744  -5.230   5.250   0.586  H421  5R2   92  
5R2  H422  H44  H  0  0  N  N  N  -20.349  -18.279  11.402  -6.255   4.714  -0.767  H422  5R2   93  
5R2  H423  H45  H  0  0  N  N  N  -21.653  -18.364  12.635  -5.681   3.535   0.436  H423  5R2   94  
5R2  H431  H46  H  0  0  N  N  N  -19.256  -15.536  12.185  -2.927   5.274  -2.339  H431  5R2   95  
5R2  H432  H47  H  0  0  N  N  N  -18.068  -16.165  13.376  -4.647   5.730  -2.388  H432  5R2   96  
5R2  H433  H48  H  0  0  N  N  N  -18.320  -17.024  11.819  -3.622   6.266  -1.035  H433  5R2   97  
5R2  H461  H49  H  0  0  N  N  N  -11.084  -13.777  18.189  -4.060  -2.234  -1.945  H461  5R2   98  
5R2  H491  H50  H  0  0  N  N  N   -8.483  -11.660  19.543  -7.716  -3.409  -4.431  H491  5R2   99  
5R2  H492  H51  H  0  0  N  N  N  -10.146  -12.338  19.575  -8.057  -4.000  -2.787  H492  5R2  100  
5R2  H493  H52  H  0  0  N  N  N   -8.817  -13.253  18.785  -8.332  -2.289  -3.192  H493  5R2  101  
5R2  H501  H53  H  0  0  N  N  N   -9.979  -10.706  15.419  -8.224  -2.717  -1.161  H501  5R2  102  
5R2  H511  H54  H  0  0  N  N  N  -11.591  -11.609  13.785  -7.909  -2.113   1.175  H511  5R2  103  
#   #
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
5R2  C10  C06   SING  N  N    1  
5R2  C10  N09   SING  N  N    2  
5R2  C13  C11   SING  N  N    3  
5R2  C13  C14   SING  N  N    4  
5R2  C13  N36   SING  N  N    5  
5R2  C15  C14   SING  N  N    6  
5R2  C15  C16   SING  N  N    7  
5R2  C17  C16   SING  N  N    8  
5R2  C17  C18   SING  N  N    9  
5R2  C20  C21   SING  N  N   10  
5R2  C20  C19   DOUB  N  E   11  
5R2  C21  C22   SING  N  N   12  
5R2  C21  C23   SING  N  N   13  
5R2  C22  C23   SING  N  N   14  
5R2  C01  C02   SING  N  N   15  
5R2  C02  C03   SING  N  N   16  
5R2  C03  C04   DOUB  Y  N   17  
5R2  C03  N53   SING  Y  N   18  
5R2  C04  O05   SING  N  N   19  
5R2  C04  N44   SING  Y  N   20  
5R2  O05  C06   SING  N  N   21  
5R2  C06  C07   SING  N  N   22  
5R2  C07  C08   SING  N  N   23  
5R2  C08  N09   SING  N  N   24  
5R2  C08  C25   SING  N  N   25  
5R2  N09  C11   SING  N  N   26  
5R2  C11  O12   DOUB  N  N   27  
5R2  C18  C19   SING  N  N   28  
5R2  C23  N24   SING  N  N   29  
5R2  C23  C27   SING  N  N   30  
5R2  N24  C25   SING  N  N   31  
5R2  C25  O26   DOUB  N  N   32  
5R2  C27  O28   DOUB  N  N   33  
5R2  C27  N29   SING  N  N   34  
5R2  N29  S30   SING  N  N   35  
5R2  S30  O31   DOUB  N  N   36  
5R2  S30  O32   DOUB  N  N   37  
5R2  S30  C33   SING  N  N   38  
5R2  C33  C34   SING  N  N   39  
5R2  C33  C35   SING  N  N   40  
5R2  C34  C35   SING  N  N   41  
5R2  N36  C37   SING  N  N   42  
5R2  C37  O38   DOUB  N  N   43  
5R2  C37  O39   SING  N  N   44  
5R2  O39  C40   SING  N  N   45  
5R2  C40  C41   SING  N  N   46  
5R2  C40  C42   SING  N  N   47  
5R2  C40  C43   SING  N  N   48  
5R2  N44  C45   DOUB  Y  N   49  
5R2  C45  C46   SING  Y  N   50  
5R2  C45  C52   SING  Y  N   51  
5R2  C46  C47   DOUB  Y  N   52  
5R2  C47  O48   SING  N  N   53  
5R2  C47  C50   SING  Y  N   54  
5R2  O48  C49   SING  N  N   55  
5R2  C50  C51   DOUB  Y  N   56  
5R2  C51  C52   SING  Y  N   57  
5R2  C52  N53   DOUB  Y  N   58  
5R2  C10  H101  SING  N  N   59  
5R2  C10  H102  SING  N  N   60  
5R2  C13  H131  SING  N  N   61  
5R2  C15  H151  SING  N  N   62  
5R2  C15  H152  SING  N  N   63  
5R2  C17  H171  SING  N  N   64  
5R2  C17  H172  SING  N  N   65  
5R2  C20  H201  SING  N  N   66  
5R2  C21  H211  SING  N  N   67  
5R2  C22  H221  SING  N  N   68  
5R2  C22  H222  SING  N  N   69  
5R2  C01  H011  SING  N  N   70  
5R2  C01  H012  SING  N  N   71  
5R2  C01  H013  SING  N  N   72  
5R2  C02  H021  SING  N  N   73  
5R2  C02  H022  SING  N  N   74  
5R2  C06  H061  SING  N  N   75  
5R2  C07  H071  SING  N  N   76  
5R2  C07  H072  SING  N  N   77  
5R2  C08  H081  SING  N  N   78  
5R2  C14  H141  SING  N  N   79  
5R2  C14  H142  SING  N  N   80  
5R2  C16  H161  SING  N  N   81  
5R2  C16  H162  SING  N  N   82  
5R2  C18  H181  SING  N  N   83  
5R2  C18  H182  SING  N  N   84  
5R2  C19  H191  SING  N  N   85  
5R2  N24  H241  SING  N  N   86  
5R2  N29  H291  SING  N  N   87  
5R2  C33  H331  SING  N  N   88  
5R2  C34  H341  SING  N  N   89  
5R2  C34  H342  SING  N  N   90  
5R2  C35  H351  SING  N  N   91  
5R2  C35  H352  SING  N  N   92  
5R2  N36  H361  SING  N  N   93  
5R2  C41  H411  SING  N  N   94  
5R2  C41  H412  SING  N  N   95  
5R2  C41  H413  SING  N  N   96  
5R2  C42  H421  SING  N  N   97  
5R2  C42  H422  SING  N  N   98  
5R2  C42  H423  SING  N  N   99  
5R2  C43  H431  SING  N  N  100  
5R2  C43  H432  SING  N  N  101  
5R2  C43  H433  SING  N  N  102  
5R2  C46  H461  SING  N  N  103  
5R2  C49  H491  SING  N  N  104  
5R2  C49  H492  SING  N  N  105  
5R2  C49  H493  SING  N  N  106  
5R2  C50  H501  SING  N  N  107  
5R2  C51  H511  SING  N  N  108  
#   #
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
5R2  InChI             InChI                 1.03   "InChI=1S/C37H50N6O9S/c1-6-26-32(39-29-18-23(50-5)14-17-27(29)38-26)51-24-19-30-31(44)41-37(34(46)42-53(48,49)25-15-16-25)20-22(37)12-10-8-7-9-11-13-28(33(45)43(30)21-24)40-35(47)52-36(2,3)4/h10,12,14,17-18,22,24-25,28,30H,6-9,11,13,15-16,19-21H2,1-5H3,(H,40,47)(H,41,44)(H,42,46)/b12-10+/t22-,24+,28-,30-,37+/m0/s1"  
5R2  InChIKey          InChI                 1.03   YCYCBCSJYGZXLL-GTGBOCSISA-N  
5R2  SMILES_CANONICAL  CACTVS                3.385  "CCc1nc2ccc(OC)cc2nc1O[C@@H]3C[C@@H]4N(C3)C(=O)[C@H](CCCCC/C=C/[C@H]5C[C@]5(NC4=O)C(=O)N[S](=O)(=O)C6CC6)NC(=O)OC(C)(C)C"  
5R2  SMILES            CACTVS                3.385  "CCc1nc2ccc(OC)cc2nc1O[CH]3C[CH]4N(C3)C(=O)[CH](CCCCCC=C[CH]5C[C]5(NC4=O)C(=O)N[S](=O)(=O)C6CC6)NC(=O)OC(C)(C)C"  
5R2  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.4  "CCc1c(nc2cc(ccc2n1)OC)O[C@@H]3C[C@H]4C(=O)N[C@@]5(C[C@@H]5/C=C/CCCCC[C@@H](C(=O)N4C3)NC(=O)OC(C)(C)C)C(=O)NS(=O)(=O)C6CC6"  
5R2  SMILES            "OpenEye OEToolkits"  2.0.4  "CCc1c(nc2cc(ccc2n1)OC)OC3CC4C(=O)NC5(CC5C=CCCCCCC(C(=O)N4C3)NC(=O)OC(C)(C)C)C(=O)NS(=O)(=O)C6CC6"  
#   #
loop_
_pdbx_chem_comp_audit.comp_id
_pdbx_chem_comp_audit.action_type
_pdbx_chem_comp_audit.date
_pdbx_chem_comp_audit.processing_site
5R2  "Create component"  2015-11-12  RCSB  
5R2  "Initial release"   2016-01-13  RCSB  
5R2  "Modify synonyms"   2021-03-01  PDBE  
#
_pdbx_chem_comp_synonyms.ordinal     1
_pdbx_chem_comp_synonyms.comp_id     5R2
_pdbx_chem_comp_synonyms.name        "MK-5172 P1-P3 macrocyclic analogue"
_pdbx_chem_comp_synonyms.provenance  ?
_pdbx_chem_comp_synonyms.type        ?
##
