data_LYB
#

_chem_comp.id                                   LYB
_chem_comp.name                                 
;2-{4-[4-(4-{4-[2-(2-AMINO-4-OXO-4,7-DIHYDRO-3H-PYRROLO[2,3-D]PYRIMIDIN-5-YL)-ETHYL]-BENZOYLAMINO}-4-CARBOXY-BUTYRYLAMIN
O)-4-CARBOXY-BUTYRYLAMINO}-PENTANEDIOIC ACID
;

_chem_comp.type                                 NON-POLYMER
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C35 H42 N8 O15"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        "LY231514 TETRA GLU"
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2001-08-27
_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                       814.753
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    LYB
_chem_comp.pdbx_model_coordinates_details       ?
_chem_comp.pdbx_model_coordinates_missing_flag  Y
_chem_comp.pdbx_ideal_coordinates_details       ?
_chem_comp.pdbx_ideal_coordinates_missing_flag  N
_chem_comp.pdbx_model_coordinates_db_code       1JTU
_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
LYB  N1    N1    N  0  1  Y  N  N  14.427  19.054  32.859   -1.697   -5.868  -6.609  N1    LYB    1  
LYB  C1    C1    C  0  1  Y  N  N  13.464  19.100  31.845   -0.448   -5.259  -6.849  C1    LYB    2  
LYB  N2    N2    N  0  1  Y  N  N  13.566  18.368  30.692    0.328   -4.831  -5.879  N2    LYB    3  
LYB  C3    C3    C  0  1  Y  N  N  14.699  17.519  30.570   -0.189   -5.032  -4.643  C3    LYB    4  
LYB  C4    C4    C  0  1  Y  N  N  15.615  17.349  31.604   -1.391   -5.612  -4.295  C4    LYB    5  
LYB  C5    C5    C  0  1  Y  N  N  15.529  18.160  32.795   -2.257   -6.088  -5.345  C5    LYB    6  
LYB  N3    N3    N  0  1  Y  N  N  14.968  16.616  29.546    0.446   -4.665  -3.488  N3    LYB    7  
LYB  C6    C6    C  0  1  Y  N  N  16.056  15.829  29.971   -0.338   -5.005  -2.412  C6    LYB    8  
LYB  C7    C7    C  0  1  Y  N  N  16.469  16.257  31.217   -1.465   -5.586  -2.906  C7    LYB    9  
LYB  C8    C8    C  0  1  N  N  N  17.598  15.637  32.009   -2.602   -6.114  -2.066  C8    LYB   10  
LYB  C9    C9    C  0  1  N  N  N  17.328  14.165  32.347   -2.430   -7.594  -1.672  C9    LYB   11  
LYB  C10   C10   C  0  1  Y  N  N  16.235  14.034  33.388   -3.554   -8.141  -0.859  C10   LYB   12  
LYB  C11   C11   C  0  1  Y  N  N  14.893  13.881  33.001   -3.511   -8.062   0.533  C11   LYB   13  
LYB  C12   C12   C  0  1  Y  N  N  13.896  13.737  33.970   -4.562   -8.574   1.294  C12   LYB   14  
LYB  C13   C13   C  0  1  Y  N  N  14.213  13.740  35.354   -5.633   -9.153   0.646  C13   LYB   15  
LYB  C14   C14   C  0  1  Y  N  N  15.568  13.901  35.733   -5.700   -9.244  -0.729  C14   LYB   16  
LYB  C15   C15   C  0  1  Y  N  N  16.564  14.045  34.755   -4.649   -8.733  -1.490  C15   LYB   17  
LYB  C16   C16   C  0  1  N  N  N  13.153  13.430  36.383   -6.752   -9.699   1.456  C16   LYB   18  
LYB  O1    O1    O  0  1  N  N  N  16.249  18.094  33.792   -3.344   -6.618  -5.145  O1    LYB   19  
LYB  N4    N4    N  0  1  N  N  N  12.309  20.027  31.983   -0.095   -5.143  -8.168  N4    LYB   20  
LYB  C17   C17   C  0  1  N  N  S  12.655  12.849  38.786   -9.180  -10.208   1.500  C17   LYB   21  
LYB  C18   C18   C  0  1  N  N  N  12.191  11.414  38.608  -10.457   -9.571   0.945  C18   LYB   22  
LYB  C19   C19   C  0  1  N  N  N  13.413  10.515  38.572  -10.512   -8.054   1.134  C19   LYB   23  
LYB  C20   C20   C  0  1  N  N  N  13.020   9.103  38.347  -11.794   -7.423   0.618  C20   LYB   24  
LYB  C21   C21   C  0  1  N  N  N  13.396  12.988  40.080   -9.212  -11.710   1.298  C21   LYB   25  
LYB  O2    O2    O  0  1  N  N  N  13.019   8.589  37.235  -12.692   -8.064   0.078  O2    LYB   26  
LYB  O3    O3    O  0  1  N  N  N  12.745  12.814  41.242   -8.843  -12.294   0.288  O3    LYB   27  
LYB  O4    O4    O  0  1  N  N  N  14.593  13.253  40.081   -9.753  -12.353   2.366  O4    LYB   28  
LYB  N5    N5    N  0  1  N  N  N  13.567  13.230  37.682   -7.994   -9.730   0.837  N5    LYB   29  
LYB  O5    O5    O  0  1  N  N  N  11.944  13.287  36.129   -6.535  -10.068   2.608  O5    LYB   30  
LYB  C22   C22   C  0  1  N  N  S  13.311   2.168  43.045  -13.912   -2.232   5.875  C22   LYB   31  
LYB  C23   C23   C  0  1  N  N  N  12.100   1.340  43.470  -14.808   -2.694   7.028  C23   LYB   32  
LYB  C24   C24   C  0  1  N  N  N  12.356   0.537  44.752  -16.236   -3.026   6.592  C24   LYB   33  
LYB  C25   C25   C  0  1  N  N  N  11.121  -0.266  45.103  -16.957   -1.862   5.931  C25   LYB   34  
LYB  C26   C26   C  0  1  N  N  N  14.548   1.327  42.821  -12.525   -1.900   6.389  C26   LYB   35  
LYB  O6    O6    O  0  1  N  N  N   9.985   0.041  44.734  -16.451   -0.753   5.782  O6    LYB   36  
LYB  N8    N8    N  0  1  N  N  N       ?       ?       ?  -18.246   -2.208   5.553  N8    LYB   37  
LYB  O8    O8    O  0  1  N  N  N  15.696   1.758  43.374  -12.413   -0.590   6.732  O8    LYB   38  
LYB  O9    O9    O  0  1  N  N  N  14.561   0.317  42.117  -11.613   -2.704   6.531  O9    LYB   39  
LYB  C27   C27   C  0  1  N  N  S  12.451   6.927  39.345  -12.893   -5.207   0.383  C27   LYB   40  
LYB  C28   C28   C  0  1  N  N  N  12.405   6.297  40.737  -13.016   -3.936   1.228  C28   LYB   41  
LYB  C29   C29   C  0  1  N  N  N  12.163   4.792  40.617  -13.314   -4.213   2.702  C29   LYB   42  
LYB  C30   C30   C  0  1  N  N  N  12.430   4.117  41.922  -13.474   -2.953   3.538  C30   LYB   43  
LYB  C31   C31   C  0  1  N  N  N  11.198   6.645  38.547  -12.623   -4.850  -1.066  C31   LYB   44  
LYB  O10   O10   O  0  1  N  N  N  12.260   4.632  43.030  -13.352   -1.820   3.080  O10   LYB   45  
LYB  N6    N6    N  0  1  N  N  N  12.950   2.871  41.815  -13.743   -3.252   4.866  N6    LYB   46  
LYB  O11   O11   O  0  1  N  N  N  11.199   5.532  37.792  -11.517   -4.644  -1.548  O11   LYB   47  
LYB  O12   O12   O  0  1  N  N  N  10.201   7.364  38.566  -13.773   -4.730  -1.781  O12   LYB   48  
LYB  N7    N7    N  0  1  N  N  N  12.735   8.368  39.453  -11.800   -6.049   0.809  N7    LYB   49  
LYB  O7    O7    O  0  1  N  N  N  11.302  -1.357  45.869  -21.569    0.667   8.011  O7    LYB   50  
LYB  O13   O13   O  0  1  N  N  N       ?       ?       ?  -22.244   -1.338   8.840  O13   LYB   51  
LYB  O14   O14   O  0  1  N  N  N       ?       ?       ?  -19.773   -3.377   3.988  O14   LYB   52  
LYB  O15   O15   O  0  1  N  N  N       ?       ?       ?  -20.836   -1.544   3.180  O15   LYB   53  
LYB  C32   C32   C  0  1  N  N  R       ?       ?       ?  -19.152   -1.273   4.927  C32   LYB   54  
LYB  C33   C33   C  0  1  N  N  N       ?       ?       ?  -19.994   -0.504   5.958  C33   LYB   55  
LYB  C34   C34   C  0  1  N  N  N       ?       ?       ?  -20.841   -1.355   6.909  C34   LYB   56  
LYB  C35   C35   C  0  1  N  N  N       ?       ?       ?  -21.570   -0.556   7.960  C35   LYB   57  
LYB  C36   C36   C  0  1  N  N  N       ?       ?       ?  -20.013   -2.040   3.940  C36   LYB   58  
LYB  HN1   HN1   H  0  1  N  N  N  14.337  19.664  33.646   -2.234   -6.170  -7.417  HN1   LYB   59  
LYB  HN3   HN3   H  0  1  N  N  N  14.482  16.540  28.675    1.350   -4.215  -3.434  HN3   LYB   60  
LYB  HC6   HC6   H  0  1  N  N  N  16.498  15.018  29.410   -0.003   -4.794  -1.406  HC6   LYB   61  
LYB  HC81  1HC8  H  0  0  N  N  N  18.519  15.696  31.411   -2.674   -5.498  -1.160  HC81  LYB   62  
LYB  HC82  2HC8  H  0  0  N  N  N  17.693  16.190  32.955   -3.553   -5.972  -2.596  HC82  LYB   63  
LYB  HC91  1HC9  H  0  0  N  N  N  17.014  13.641  31.432   -1.491   -7.692  -1.102  HC91  LYB   64  
LYB  HC92  2HC9  H  0  0  N  N  N  18.251  13.724  32.752   -2.273   -8.202  -2.580  HC92  LYB   65  
LYB  H11   H11   H  0  1  N  N  N  14.631  13.875  31.953   -2.662   -7.603   1.032  H11   LYB   66  
LYB  H12   H12   H  0  1  N  N  N  12.868  13.622  33.661   -4.518   -8.505   2.377  H12   LYB   67  
LYB  H14   H14   H  0  1  N  N  N  15.836  13.913  36.779   -6.548   -9.702  -1.232  H14   LYB   68  
LYB  H15   H15   H  0  1  N  N  N  17.594  14.166  35.056   -4.692   -8.799  -2.574  H15   LYB   69  
LYB  HN41  1HN4  H  0  0  N  N  N  12.368  20.512  32.855   -0.744   -5.446  -8.857  HN41  LYB   70  
LYB  HN42  2HN4  H  0  0  N  N  N  11.583  20.147  31.306    0.796   -4.761  -8.386  HN42  LYB   71  
LYB  H17   H17   H  0  1  N  N  N  11.771  13.503  38.784   -9.039   -9.991   2.564  H17   LYB   72  
LYB  H181  1H18  H  0  0  N  N  N  11.541  11.126  39.447  -10.534   -9.789  -0.129  H181  LYB   73  
LYB  H182  2H18  H  0  0  N  N  N  11.623  11.315  37.671  -11.336  -10.032   1.414  H182  LYB   74  
LYB  H191  1H19  H  0  0  N  N  N  14.073  10.839  37.754  -10.376   -7.790   2.189  H191  LYB   75  
LYB  H192  2H19  H  0  0  N  N  N  13.934  10.588  39.538   -9.685   -7.600   0.574  H192  LYB   76  
LYB  HO4   HO4   H  0  1  N  N  N  14.907  13.299  40.976   -9.830  -13.327   2.272  HO4   LYB   77  
LYB  HN5   HN5   H  0  1  N  N  N  14.538  13.349  37.891   -8.105   -9.348  -0.099  HN5   LYB   78  
LYB  H22   H22   H  0  1  N  N  N  13.563   2.870  43.854  -14.322   -1.360   5.357  H22   LYB   79  
LYB  H231  1H23  H  0  0  N  N  N  11.257   2.023  43.650  -14.371   -3.589   7.491  H231  LYB   80  
LYB  H232  2H23  H  0  0  N  N  N  11.884   0.624  42.663  -14.831   -1.926   7.811  H232  LYB   81  
LYB  H241  1H24  H  0  0  N  N  N  13.204  -0.146  44.593  -16.245   -3.889   5.917  H241  LYB   82  
LYB  H242  2H24  H  0  0  N  N  N  12.589   1.228  45.576  -16.820   -3.300   7.479  H242  LYB   83  
LYB  HN8   HN8   H  0  1  N  N  N       ?       ?       ?  -18.566   -3.157   5.723  HN8   LYB   84  
LYB  HO8   HO8   H  0  1  N  N  N  16.406   1.178  43.124  -11.544   -0.328   7.105  HO8   LYB   85  
LYB  H27   H27   H  0  1  N  N  N  13.272   6.459  38.782  -13.793   -5.828   0.438  H27   LYB   86  
LYB  H281  1H28  H  0  0  N  N  N  13.363   6.473  41.249  -12.079   -3.366   1.165  H281  LYB   87  
LYB  H282  2H28  H  0  0  N  N  N  11.587   6.752  41.315  -13.796   -3.286   0.810  H282  LYB   88  
LYB  H291  1H29  H  0  0  N  N  N  11.117   4.616  40.327  -14.211   -4.834   2.806  H291  LYB   89  
LYB  H292  2H29  H  0  0  N  N  N  12.842   4.380  39.856  -12.476   -4.775   3.132  H292  LYB   90  
LYB  HN6   HN6   H  0  1  N  N  N  13.083   2.444  40.921  -13.824   -4.226   5.140  HN6   LYB   91  
LYB  HO2   HO2   H  0  1  N  N  N   9.533   6.995  38.001  -13.657   -4.465  -2.718  HO2   LYB   92  
LYB  HN7   HN7   H  0  1  N  N  N  12.718   8.810  40.350  -11.003   -5.617   1.269  HN7   LYB   93  
LYB  HO3   HO3   H  0  1  N  N  N       ?       ?       ?  -22.739   -0.853   9.534  HO3   LYB   94  
LYB  HO5   HO5   H  0  1  N  N  N       ?       ?       ?  -20.306   -3.921   3.369  HO5   LYB   95  
LYB  H32   H32   H  0  1  N  N  N       ?       ?       ?  -18.541   -0.562   4.357  H32   LYB   96  
LYB  H331  1H33  H  0  0  N  N  N       ?       ?       ?  -20.636    0.212   5.429  H331  LYB   97  
LYB  H332  2H33  H  0  0  N  N  N       ?       ?       ?  -19.316    0.099   6.576  H332  LYB   98  
LYB  H341  1H34  H  0  0  N  N  N       ?       ?       ?  -21.573   -1.956   6.360  H341  LYB   99  
LYB  H342  2H34  H  0  0  N  N  N       ?       ?       ?  -20.199   -2.074   7.433  H342  LYB  100  
#   #
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
LYB  N1   C1    SING  Y  N    1  
LYB  N1   C5    SING  Y  N    2  
LYB  N1   HN1   SING  N  N    3  
LYB  C1   N2    DOUB  Y  N    4  
LYB  C1   N4    SING  N  N    5  
LYB  N2   C3    SING  Y  N    6  
LYB  C3   C4    DOUB  Y  N    7  
LYB  C3   N3    SING  Y  N    8  
LYB  C4   C5    SING  Y  N    9  
LYB  C4   C7    SING  Y  N   10  
LYB  C5   O1    DOUB  N  N   11  
LYB  N3   C6    SING  Y  N   12  
LYB  N3   HN3   SING  N  N   13  
LYB  C6   C7    DOUB  Y  N   14  
LYB  C6   HC6   SING  N  N   15  
LYB  C7   C8    SING  N  N   16  
LYB  C8   C9    SING  N  N   17  
LYB  C8   HC81  SING  N  N   18  
LYB  C8   HC82  SING  N  N   19  
LYB  C9   C10   SING  N  N   20  
LYB  C9   HC91  SING  N  N   21  
LYB  C9   HC92  SING  N  N   22  
LYB  C10  C11   DOUB  Y  N   23  
LYB  C10  C15   SING  Y  N   24  
LYB  C11  C12   SING  Y  N   25  
LYB  C11  H11   SING  N  N   26  
LYB  C12  C13   DOUB  Y  N   27  
LYB  C12  H12   SING  N  N   28  
LYB  C13  C14   SING  Y  N   29  
LYB  C13  C16   SING  N  N   30  
LYB  C14  C15   DOUB  Y  N   31  
LYB  C14  H14   SING  N  N   32  
LYB  C15  H15   SING  N  N   33  
LYB  C16  N5    SING  N  N   34  
LYB  C16  O5    DOUB  N  N   35  
LYB  N4   HN41  SING  N  N   36  
LYB  N4   HN42  SING  N  N   37  
LYB  C17  C18   SING  N  N   38  
LYB  C17  C21   SING  N  N   39  
LYB  C17  N5    SING  N  N   40  
LYB  C17  H17   SING  N  N   41  
LYB  C18  C19   SING  N  N   42  
LYB  C18  H181  SING  N  N   43  
LYB  C18  H182  SING  N  N   44  
LYB  C19  C20   SING  N  N   45  
LYB  C19  H191  SING  N  N   46  
LYB  C19  H192  SING  N  N   47  
LYB  C20  O2    DOUB  N  N   48  
LYB  C20  N7    SING  N  N   49  
LYB  C21  O3    DOUB  N  N   50  
LYB  C21  O4    SING  N  N   51  
LYB  O4   HO4   SING  N  N   52  
LYB  N5   HN5   SING  N  N   53  
LYB  C22  C23   SING  N  N   54  
LYB  C22  C26   SING  N  N   55  
LYB  C22  N6    SING  N  N   56  
LYB  C22  H22   SING  N  N   57  
LYB  C23  C24   SING  N  N   58  
LYB  C23  H231  SING  N  N   59  
LYB  C23  H232  SING  N  N   60  
LYB  C24  C25   SING  N  N   61  
LYB  C24  H241  SING  N  N   62  
LYB  C24  H242  SING  N  N   63  
LYB  C25  O6    DOUB  N  N   64  
LYB  C25  N8    SING  N  N   65  
LYB  C26  O8    SING  N  N   66  
LYB  C26  O9    DOUB  N  N   67  
LYB  N8   C32   SING  N  N   68  
LYB  N8   HN8   SING  N  N   69  
LYB  O8   HO8   SING  N  N   70  
LYB  C27  C28   SING  N  N   71  
LYB  C27  C31   SING  N  N   72  
LYB  C27  N7    SING  N  N   73  
LYB  C27  H27   SING  N  N   74  
LYB  C28  C29   SING  N  N   75  
LYB  C28  H281  SING  N  N   76  
LYB  C28  H282  SING  N  N   77  
LYB  C29  C30   SING  N  N   78  
LYB  C29  H291  SING  N  N   79  
LYB  C29  H292  SING  N  N   80  
LYB  C30  O10   DOUB  N  N   81  
LYB  C30  N6    SING  N  N   82  
LYB  C31  O11   DOUB  N  N   83  
LYB  C31  O12   SING  N  N   84  
LYB  N6   HN6   SING  N  N   85  
LYB  O12  HO2   SING  N  N   86  
LYB  N7   HN7   SING  N  N   87  
LYB  O7   C35   DOUB  N  N   88  
LYB  O13  C35   SING  N  N   89  
LYB  O13  HO3   SING  N  N   90  
LYB  O14  C36   SING  N  N   91  
LYB  O14  HO5   SING  N  N   92  
LYB  O15  C36   DOUB  N  N   93  
LYB  C32  C33   SING  N  N   94  
LYB  C32  C36   SING  N  N   95  
LYB  C32  H32   SING  N  N   96  
LYB  C33  C34   SING  N  N   97  
LYB  C33  H331  SING  N  N   98  
LYB  C33  H332  SING  N  N   99  
LYB  C34  C35   SING  N  N  100  
LYB  C34  H341  SING  N  N  101  
LYB  C34  H342  SING  N  N  102  
#   #
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
LYB  SMILES            ACDLabs               10.04  "O=C(O)C(NC(=O)CCC(C(=O)O)NC(=O)CCC(C(=O)O)NC(=O)CCC(C(=O)O)NC(=O)c1ccc(cc1)CCc2cnc3N=C(NC(=O)c23)N)CCC(=O)O"  
LYB  SMILES_CANONICAL  CACTVS                3.341  "NC1=Nc2[nH]cc(CCc3ccc(cc3)C(=O)N[C@@H](CCC(=O)N[C@@H](CCC(=O)N[C@@H](CCC(=O)NC(CCC(O)=O)C(O)=O)C(O)=O)C(O)=O)C(O)=O)c2C(=O)N1"  
LYB  SMILES            CACTVS                3.341  "NC1=Nc2[nH]cc(CCc3ccc(cc3)C(=O)N[CH](CCC(=O)N[CH](CCC(=O)N[CH](CCC(=O)NC(CCC(O)=O)C(O)=O)C(O)=O)C(O)=O)C(O)=O)c2C(=O)N1"  
LYB  SMILES_CANONICAL  "OpenEye OEToolkits"  1.5.0  "c1cc(ccc1CCc2c[nH]c3c2C(=O)NC(=N3)N)C(=O)N[C@@H](CCC(=O)N[C@@H](CCC(=O)N[C@@H](CCC(=O)N[C@H](CCC(=O)O)C(=O)O)C(=O)O)C(=O)O)C(=O)O"  
LYB  SMILES            "OpenEye OEToolkits"  1.5.0  "c1cc(ccc1CCc2c[nH]c3c2C(=O)NC(=N3)N)C(=O)NC(CCC(=O)NC(CCC(=O)NC(CCC(=O)NC(CCC(=O)O)C(=O)O)C(=O)O)C(=O)O)C(=O)O"  
LYB  InChI             InChI                 1.03   "InChI=1S/C35H42N8O15/c36-35-42-28-27(30(50)43-35)18(15-37-28)6-3-16-1-4-17(5-2-16)29(49)41-22(34(57)58)9-13-25(46)39-20(32(53)54)7-11-23(44)38-19(31(51)52)8-12-24(45)40-21(33(55)56)10-14-26(47)48/h1-2,4-5,15,19-22H,3,6-14H2,(H,38,44)(H,39,46)(H,40,45)(H,41,49)(H,47,48)(H,51,52)(H,53,54)(H,55,56)(H,57,58)(H4,36,37,42,43,50)/t19-,20-,21?,22-/m0/s1"  
LYB  InChIKey          InChI                 1.03   DICHBVJYDUDAIQ-QEGIFBSNSA-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
LYB  "SYSTEMATIC NAME"  ACDLabs               10.04  "N-({4-[2-(2-amino-4-oxo-4,7-dihydro-3H-pyrrolo[2,3-d]pyrimidin-5-yl)ethyl]phenyl}carbonyl)-L-gamma-glutamyl-L-gamma-glutamyl-L-gamma-glutamylglutamic acid"  
LYB  "SYSTEMATIC NAME"  "OpenEye OEToolkits"  1.5.0  "(2R)-2-[[(4S)-4-[[(4S)-4-[[(4S)-4-[[4-[2-(2-amino-4-oxo-3,7-dihydropyrrolo[5,4-d]pyrimidin-5-yl)ethyl]phenyl]carbonylamino]-5-hydroxy-5-oxo-pentanoyl]amino]-5-hydroxy-5-oxo-pentanoyl]amino]-5-hydroxy-5-oxo-pentanoyl]amino]pentanedioic 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
LYB  "Create component"   2001-08-27  RCSB  
LYB  "Modify descriptor"  2011-06-04  RCSB  
LYB  "Modify synonyms"    2020-06-05  PDBE  
#
_pdbx_chem_comp_synonyms.ordinal     1
_pdbx_chem_comp_synonyms.comp_id     LYB
_pdbx_chem_comp_synonyms.name        "LY231514 TETRA GLU"
_pdbx_chem_comp_synonyms.provenance  ?
_pdbx_chem_comp_synonyms.type        ?
##
