data_BEE
#

_chem_comp.id                                   BEE
_chem_comp.name                                 "N,N-[2,5-O-[DI-4-THIOPHEN-3-YL-BENZYL]-GLUCARYL]-DI-[VALYL-AMIDO-METHANE]"
_chem_comp.type                                 NON-POLYMER
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C40 H50 N4 O8 S2"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        "INHIBITOR BEA409"
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2000-01-31
_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                       778.977
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    BEE
_chem_comp.pdbx_model_coordinates_details       ?
_chem_comp.pdbx_model_coordinates_missing_flag  N
_chem_comp.pdbx_ideal_coordinates_details       ?
_chem_comp.pdbx_ideal_coordinates_missing_flag  N
_chem_comp.pdbx_model_coordinates_db_code       1EC1
_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
BEE  C1    C1    C  0  1  Y  N  N   9.699  24.197   2.021   4.205   1.163  -0.444  C1    BEE    1  
BEE  C2    C2    C  0  1  Y  N  N   8.875  25.328   1.778   4.574   2.174  -1.312  C2    BEE    2  
BEE  C3    C3    C  0  1  Y  N  N   7.487  25.268   2.045   5.417   1.904  -2.372  C3    BEE    3  
BEE  C4    C4    C  0  1  Y  N  N   6.924  24.070   2.561   5.896   0.609  -2.565  C4    BEE    4  
BEE  C5    C5    C  0  1  Y  N  N   7.745  22.949   2.802   5.521  -0.405  -1.686  C5    BEE    5  
BEE  C6    C6    C  0  1  Y  N  N   9.132  23.013   2.531   4.682  -0.123  -0.627  C6    BEE    6  
BEE  C7    C7    C  0  1  Y  N  N  16.129  22.256   8.486  -4.184  -1.163  -0.474  C7    BEE    7  
BEE  C8    C8    C  0  1  Y  N  N  15.288  21.382   9.256  -4.546  -2.180  -1.339  C8    BEE    8  
BEE  C9    C9    C  0  1  Y  N  N  15.830  20.219   9.878  -5.379  -1.916  -2.408  C9    BEE    9  
BEE  C10   C10   C  0  1  Y  N  N  17.207  19.941   9.723  -5.857  -0.623  -2.613  C10   BEE   10  
BEE  C11   C11   C  0  1  Y  N  N  18.050  20.817   8.950  -5.489   0.397  -1.737  C11   BEE   11  
BEE  C12   C12   C  0  1  Y  N  N  17.507  21.976   8.330  -4.660   0.121  -0.669  C12   BEE   12  
BEE  C13   C13   C  0  1  N  N  N  15.536  23.468   7.828  -3.274  -1.457   0.691  C13   BEE   13  
BEE  O14   O14   O  0  1  N  N  N  14.483  23.079   6.889  -1.914  -1.277   0.289  O14   BEE   14  
BEE  C15   C15   C  0  1  N  N  R  14.975  22.631   5.602  -1.104  -1.569   1.430  C15   BEE   15  
BEE  C16   C16   C  0  1  N  N  R  13.966  23.037   4.534   0.180  -0.739   1.370  C16   BEE   16  
BEE  C17   C17   C  0  1  N  N  R  13.609  24.489   4.621  -0.175   0.749   1.364  C17   BEE   17  
BEE  C18   C18   C  0  1  N  N  R  12.244  24.775   3.933   1.108   1.580   1.430  C18   BEE   18  
BEE  C19   C19   C  0  1  N  N  N  11.113  24.739   4.947   0.759   3.046   1.424  C19   BEE   19  
BEE  O20   O20   O  0  1  N  N  N  10.858  23.670   5.505   1.094   3.745   0.492  O20   BEE   20  
BEE  N21   N21   N  0  1  N  N  N  10.445  25.870   5.186   0.074   3.579   2.455  N21   BEE   21  
BEE  C22   C22   C  0  1  N  N  S   9.313  26.008   6.147  -0.266   5.005   2.449  C22   BEE   22  
BEE  C23   C23   C  0  1  N  N  N   9.795  26.662   7.507  -1.564   5.216   1.668  C23   BEE   23  
BEE  C24   C24   C  0  1  N  N  N   8.622  26.845   8.539  -1.378   4.730   0.229  C24   BEE   24  
BEE  C25   C25   C  0  1  N  N  N  10.929  25.867   8.217  -2.693   4.426   2.331  C25   BEE   25  
BEE  C26   C26   C  0  1  N  N  N   8.328  26.939   5.471  -0.449   5.483   3.866  C26   BEE   26  
BEE  O27   O27   O  0  1  N  N  N   8.755  27.979   4.911  -0.309   4.710   4.790  O27   BEE   27  
BEE  N28   N28   N  0  1  N  N  N   7.006  26.555   5.529  -0.767   6.770   4.107  N28   BEE   28  
BEE  C29   C29   C  0  1  N  N  N   6.029  27.413   4.902  -0.945   7.236   5.485  C29   BEE   29  
BEE  O30   O30   O  0  1  N  N  N  11.983  23.776   2.875   1.928   1.281   0.298  O30   BEE   30  
BEE  C31   C31   C  0  1  N  N  N  11.174  24.264   1.744   3.284   1.464   0.711  C31   BEE   31  
BEE  O32   O32   O  0  1  N  N  N  14.730  25.209   4.068  -0.995   1.048   2.496  O32   BEE   32  
BEE  O33   O33   O  0  1  N  N  N  14.492  22.689   3.206   0.989  -1.031   2.511  O33   BEE   33  
BEE  C34   C34   C  0  1  N  N  N  15.186  21.177   5.498  -0.755  -3.035   1.436  C34   BEE   34  
BEE  O35   O35   O  0  1  N  N  N  14.260  20.433   5.825  -1.082  -3.740   0.505  O35   BEE   35  
BEE  N36   N36   N  0  1  N  N  N  16.378  20.755   5.039  -0.079  -3.562   2.476  N36   BEE   36  
BEE  C37   C37   C  0  1  N  N  S  16.707  19.361   4.875   0.260  -4.987   2.482  C37   BEE   37  
BEE  C38   C38   C  0  1  N  N  N  16.742  18.989   3.339   1.565  -5.204   1.713  C38   BEE   38  
BEE  C39   C39   C  0  1  N  N  N  15.353  19.199   2.609   1.357  -4.838   0.242  C39   BEE   39  
BEE  C40   C40   C  0  1  N  N  N  17.232  17.522   3.097   2.661  -4.318   2.309  C40   BEE   40  
BEE  C41   C41   C  0  1  N  N  N  18.085  19.201   5.463   0.431  -5.457   3.904  C41   BEE   41  
BEE  O42   O42   O  0  1  N  N  N  19.031  19.939   5.059   0.639  -4.653   4.787  O42   BEE   42  
BEE  N43   N43   N  0  1  N  N  N  18.192  18.238   6.398   0.352  -6.771   4.193  N43   BEE   43  
BEE  C44   C44   C  0  1  N  N  N  19.514  18.036   6.990   0.584  -7.235   5.563  C44   BEE   44  
BEE  S45   S45   S  0  1  Y  N  N   2.832  24.222   2.669   8.545   0.355  -5.441  S45   BEE   45  
BEE  C46   C46   C  0  1  Y  N  N   3.532  23.399   4.083   7.512  -1.101  -5.459  C46   BEE   46  
BEE  C47   C47   C  0  1  Y  N  N   4.862  23.349   4.053   6.672  -0.869  -4.426  C47   BEE   47  
BEE  C48   C48   C  0  1  Y  N  N   5.429  23.989   2.853   6.802   0.313  -3.702  C48   BEE   48  
BEE  C49   C49   C  0  1  Y  N  N   4.478  24.483   2.053   7.787   1.191  -4.058  C49   BEE   49  
BEE  S50   S50   S  0  1  Y  N  N  19.438  17.092  11.613  -8.480  -0.386  -5.514  S50   BEE   50  
BEE  C51   C51   C  0  1  Y  N  N  19.034  18.661  10.897  -7.734  -1.214  -4.119  C51   BEE   51  
BEE  C52   C52   C  0  1  Y  N  N  17.800  18.710  10.387  -6.752  -0.333  -3.759  C52   BEE   52  
BEE  C53   C53   C  0  1  Y  N  N  17.080  17.433  10.550  -6.616   0.844  -4.489  C53   BEE   53  
BEE  C54   C54   C  0  1  Y  N  N  17.814  16.511  11.169  -7.447   1.070  -5.531  C54   BEE   54  
BEE  H2    H2    H  0  1  N  N  N   9.309  26.237   1.388   4.202   3.177  -1.162  H2    BEE   55  
BEE  H3    H3    H  0  1  N  N  N   6.860  26.127   1.858   5.704   2.694  -3.050  H3    BEE   56  
BEE  H5    H5    H  0  1  N  N  N   7.314  22.040   3.194   5.889  -1.410  -1.831  H5    BEE   57  
BEE  H6    H6    H  0  1  N  N  N   9.757  22.152   2.716   4.391  -0.908   0.054  H6    BEE   58  
BEE  H8    H8    H  0  1  N  N  N  14.237  21.608   9.365  -4.175  -3.181  -1.179  H8    BEE   59  
BEE  H9    H9    H  0  1  N  N  N  15.199  19.562  10.458  -5.660  -2.710  -3.083  H9    BEE   60  
BEE  H11   H11   H  0  1  N  N  N  19.101  20.592   8.841  -5.856   1.401  -1.892  H11   BEE   61  
BEE  H12   H12   H  0  1  N  N  N  18.137  22.633   7.749  -4.375   0.910   0.010  H12   BEE   62  
BEE  H131  1H13  H  0  0  N  N  N  16.327  23.997   7.276  -3.422  -2.487   1.017  H131  BEE   63  
BEE  H132  2H13  H  0  0  N  N  N  15.106  24.123   8.600  -3.503  -0.779   1.512  H132  BEE   64  
BEE  H15   H15   H  0  1  N  N  N  15.959  23.103   5.468  -1.654  -1.323   2.338  H15   BEE   65  
BEE  H16   H16   H  0  1  N  N  N  13.033  22.480   4.707   0.729  -0.985   0.462  H16   BEE   66  
BEE  H17   H17   H  0  1  N  N  N  13.448  24.824   5.656  -0.717   0.990   0.450  H17   BEE   67  
BEE  H18   H18   H  0  1  N  N  N  12.293  25.779   3.485   1.650   1.339   2.345  H18   BEE   68  
BEE  H21   H21   H  0  1  N  N  N  10.725  26.687   4.682  -0.194   3.020   3.201  H21   BEE   69  
BEE  H22   H22   H  0  1  N  N  N   8.880  25.027   6.391   0.539   5.568   1.976  H22   BEE   70  
BEE  H23   H23   H  0  1  N  N  N  10.185  27.643   7.199  -1.816   6.277   1.663  H23   BEE   71  
BEE  H241  1H24  H  0  0  N  N  N   7.928  25.995   8.459  -2.303   4.881  -0.328  H241  BEE   72  
BEE  H242  2H24  H  0  0  N  N  N   8.085  27.780   8.321  -0.573   5.294  -0.244  H242  BEE   73  
BEE  H243  3H24  H  0  0  N  N  N   9.033  26.888   9.558  -1.125   3.670   0.233  H243  BEE   74  
BEE  H251  1H25  H  0  0  N  N  N  10.532  24.908   8.580  -2.826   4.772   3.356  H251  BEE   75  
BEE  H252  2H25  H  0  0  N  N  N  11.310  26.452   9.067  -3.618   4.577   1.774  H252  BEE   76  
BEE  H253  3H25  H  0  0  N  N  N  11.747  25.679   7.506  -2.441   3.365   2.335  H253  BEE   77  
BEE  H28   H28   H  0  1  N  N  N   6.733  25.711   5.990  -0.879   7.389   3.368  H28   BEE   78  
BEE  H291  1H29  H  0  0  N  N  N   5.612  26.908   4.018  -1.198   8.296   5.480  H291  BEE   79  
BEE  H292  2H29  H  0  0  N  N  N   6.510  28.353   4.595  -1.750   6.672   5.957  H292  BEE   80  
BEE  H293  3H29  H  0  0  N  N  N   5.220  27.631   5.615  -0.020   7.085   6.041  H293  BEE   81  
BEE  H311  1H31  H  0  0  N  N  N  11.436  25.319   1.574   3.430   2.495   1.032  H311  BEE   82  
BEE  H312  2H31  H  0  0  N  N  N  11.392  23.640   0.865   3.506   0.790   1.538  H312  BEE   83  
BEE  H32   H32   H  0  1  N  N  N  14.580  25.367   3.143  -0.479   0.822   3.282  H32   BEE   84  
BEE  H33   H33   H  0  1  N  N  N  13.773  22.614   2.590   0.467  -0.799   3.291  H33   BEE   85  
BEE  H36   H36   H  0  1  N  N  N  17.067  21.439   4.801   0.182  -2.998   3.221  H36   BEE   86  
BEE  H37   H37   H  0  1  N  N  N  15.968  18.709   5.363  -0.540  -5.553   2.006  H37   BEE   87  
BEE  H38   H38   H  0  1  N  N  N  17.466  19.691   2.900   1.863  -6.250   1.789  H38   BEE   88  
BEE  H391  1H39  H  0  0  N  N  N  15.167  18.357   1.926   1.179  -3.767   0.156  H391  BEE   89  
BEE  H392  2H39  H  0  0  N  N  N  15.378  20.138   2.036   2.247  -5.106  -0.328  H392  BEE   90  
BEE  H393  3H39  H  0  0  N  N  N  14.548  19.248   3.358   0.498  -5.383  -0.149  H393  BEE   91  
BEE  H401  1H40  H  0  0  N  N  N  16.493  16.817   3.506   2.809  -4.578   3.357  H401  BEE   92  
BEE  H402  2H40  H  0  0  N  N  N  18.200  17.372   3.598   3.591  -4.472   1.761  H402  BEE   93  
BEE  H403  3H40  H  0  0  N  N  N  17.347  17.347   2.017   2.364  -3.272   2.233  H403  BEE   94  
BEE  H43   H43   H  0  1  N  N  N  17.405  17.687   6.675   0.141  -7.410   3.494  H43   BEE   95  
BEE  H441  1H44  H  0  0  N  N  N  19.520  17.096   7.561   1.591  -6.957   5.875  H441  BEE   96  
BEE  H442  2H44  H  0  0  N  N  N  19.747  18.875   7.662  -0.144  -6.774   6.231  H442  BEE   97  
BEE  H443  3H44  H  0  0  N  N  N  20.270  17.985   6.192   0.478  -8.319   5.603  H443  BEE   98  
BEE  H46   H46   H  0  1  N  N  N   2.939  22.983   4.884   7.552  -1.952  -6.122  H46   BEE   99  
BEE  H47   H47   H  0  1  N  N  N   5.461  22.889   4.825   5.906  -1.586  -4.171  H47   BEE  100  
BEE  H49   H49   H  0  1  N  N  N   4.690  24.991   1.124   8.040   2.144  -3.618  H49   BEE  101  
BEE  H51   H51   H  0  1  N  N  N  19.718  19.496  10.875  -7.991  -2.164  -3.676  H51   BEE  102  
BEE  H53   H53   H  0  1  N  N  N  16.070  17.265  10.206  -5.852   1.562  -4.232  H53   BEE  103  
BEE  H54   H54   H  0  1  N  N  N  17.461  15.513  11.380  -7.481   1.917  -6.201  H54   BEE  104  
#   #
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
BEE  C1   C2    DOUB  Y  N    1  
BEE  C1   C6    SING  Y  N    2  
BEE  C1   C31   SING  N  N    3  
BEE  C2   C3    SING  Y  N    4  
BEE  C2   H2    SING  N  N    5  
BEE  C3   C4    DOUB  Y  N    6  
BEE  C3   H3    SING  N  N    7  
BEE  C4   C5    SING  Y  N    8  
BEE  C4   C48   SING  Y  N    9  
BEE  C5   C6    DOUB  Y  N   10  
BEE  C5   H5    SING  N  N   11  
BEE  C6   H6    SING  N  N   12  
BEE  C7   C8    DOUB  Y  N   13  
BEE  C7   C12   SING  Y  N   14  
BEE  C7   C13   SING  N  N   15  
BEE  C8   C9    SING  Y  N   16  
BEE  C8   H8    SING  N  N   17  
BEE  C9   C10   DOUB  Y  N   18  
BEE  C9   H9    SING  N  N   19  
BEE  C10  C11   SING  Y  N   20  
BEE  C10  C52   SING  Y  N   21  
BEE  C11  C12   DOUB  Y  N   22  
BEE  C11  H11   SING  N  N   23  
BEE  C12  H12   SING  N  N   24  
BEE  C13  O14   SING  N  N   25  
BEE  C13  H131  SING  N  N   26  
BEE  C13  H132  SING  N  N   27  
BEE  O14  C15   SING  N  N   28  
BEE  C15  C16   SING  N  N   29  
BEE  C15  C34   SING  N  N   30  
BEE  C15  H15   SING  N  N   31  
BEE  C16  C17   SING  N  N   32  
BEE  C16  O33   SING  N  N   33  
BEE  C16  H16   SING  N  N   34  
BEE  C17  C18   SING  N  N   35  
BEE  C17  O32   SING  N  N   36  
BEE  C17  H17   SING  N  N   37  
BEE  C18  C19   SING  N  N   38  
BEE  C18  O30   SING  N  N   39  
BEE  C18  H18   SING  N  N   40  
BEE  C19  O20   DOUB  N  N   41  
BEE  C19  N21   SING  N  N   42  
BEE  N21  C22   SING  N  N   43  
BEE  N21  H21   SING  N  N   44  
BEE  C22  C23   SING  N  N   45  
BEE  C22  C26   SING  N  N   46  
BEE  C22  H22   SING  N  N   47  
BEE  C23  C24   SING  N  N   48  
BEE  C23  C25   SING  N  N   49  
BEE  C23  H23   SING  N  N   50  
BEE  C24  H241  SING  N  N   51  
BEE  C24  H242  SING  N  N   52  
BEE  C24  H243  SING  N  N   53  
BEE  C25  H251  SING  N  N   54  
BEE  C25  H252  SING  N  N   55  
BEE  C25  H253  SING  N  N   56  
BEE  C26  O27   DOUB  N  N   57  
BEE  C26  N28   SING  N  N   58  
BEE  N28  C29   SING  N  N   59  
BEE  N28  H28   SING  N  N   60  
BEE  C29  H291  SING  N  N   61  
BEE  C29  H292  SING  N  N   62  
BEE  C29  H293  SING  N  N   63  
BEE  O30  C31   SING  N  N   64  
BEE  C31  H311  SING  N  N   65  
BEE  C31  H312  SING  N  N   66  
BEE  O32  H32   SING  N  N   67  
BEE  O33  H33   SING  N  N   68  
BEE  C34  O35   DOUB  N  N   69  
BEE  C34  N36   SING  N  N   70  
BEE  N36  C37   SING  N  N   71  
BEE  N36  H36   SING  N  N   72  
BEE  C37  C38   SING  N  N   73  
BEE  C37  C41   SING  N  N   74  
BEE  C37  H37   SING  N  N   75  
BEE  C38  C39   SING  N  N   76  
BEE  C38  C40   SING  N  N   77  
BEE  C38  H38   SING  N  N   78  
BEE  C39  H391  SING  N  N   79  
BEE  C39  H392  SING  N  N   80  
BEE  C39  H393  SING  N  N   81  
BEE  C40  H401  SING  N  N   82  
BEE  C40  H402  SING  N  N   83  
BEE  C40  H403  SING  N  N   84  
BEE  C41  O42   DOUB  N  N   85  
BEE  C41  N43   SING  N  N   86  
BEE  N43  C44   SING  N  N   87  
BEE  N43  H43   SING  N  N   88  
BEE  C44  H441  SING  N  N   89  
BEE  C44  H442  SING  N  N   90  
BEE  C44  H443  SING  N  N   91  
BEE  S45  C46   SING  Y  N   92  
BEE  S45  C49   SING  Y  N   93  
BEE  C46  C47   DOUB  Y  N   94  
BEE  C46  H46   SING  N  N   95  
BEE  C47  C48   SING  Y  N   96  
BEE  C47  H47   SING  N  N   97  
BEE  C48  C49   DOUB  Y  N   98  
BEE  C49  H49   SING  N  N   99  
BEE  S50  C51   SING  Y  N  100  
BEE  S50  C54   SING  Y  N  101  
BEE  C51  C52   DOUB  Y  N  102  
BEE  C51  H51   SING  N  N  103  
BEE  C52  C53   SING  Y  N  104  
BEE  C53  C54   DOUB  Y  N  105  
BEE  C53  H53   SING  N  N  106  
BEE  C54  H54   SING  N  N  107  
#   #
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
BEE  SMILES            ACDLabs               10.04  "O=C(NC)C(NC(=O)C(OCc2ccc(c1ccsc1)cc2)C(O)C(O)C(OCc4ccc(c3ccsc3)cc4)C(=O)NC(C(=O)NC)C(C)C)C(C)C"  
BEE  SMILES_CANONICAL  CACTVS                3.341  "CNC(=O)[C@@H](NC(=O)[C@H](OCc1ccc(cc1)c2cscc2)[C@H](O)[C@@H](O)[C@@H](OCc3ccc(cc3)c4cscc4)C(=O)N[C@@H](C(C)C)C(=O)NC)C(C)C"  
BEE  SMILES            CACTVS                3.341  "CNC(=O)[CH](NC(=O)[CH](OCc1ccc(cc1)c2cscc2)[CH](O)[CH](O)[CH](OCc3ccc(cc3)c4cscc4)C(=O)N[CH](C(C)C)C(=O)NC)C(C)C"  
BEE  SMILES_CANONICAL  "OpenEye OEToolkits"  1.5.0  "CC(C)[C@@H](C(=O)NC)NC(=O)[C@@H]([C@@H]([C@H]([C@H](C(=O)N[C@@H](C(C)C)C(=O)NC)OCc1ccc(cc1)c2ccsc2)O)O)OCc3ccc(cc3)c4ccsc4"  
BEE  SMILES            "OpenEye OEToolkits"  1.5.0  "CC(C)C(C(=O)NC)NC(=O)C(C(C(C(C(=O)NC(C(C)C)C(=O)NC)OCc1ccc(cc1)c2ccsc2)O)O)OCc3ccc(cc3)c4ccsc4"  
BEE  InChI             InChI                 1.03   "InChI=1S/C40H50N4O8S2/c1-23(2)31(37(47)41-5)43-39(49)35(51-19-25-7-11-27(12-8-25)29-15-17-53-21-29)33(45)34(46)36(40(50)44-32(24(3)4)38(48)42-6)52-20-26-9-13-28(14-10-26)30-16-18-54-22-30/h7-18,21-24,31-36,45-46H,19-20H2,1-6H3,(H,41,47)(H,42,48)(H,43,49)(H,44,50)/t31-,32-,33+,34+,35+,36+/m0/s1"  
BEE  InChIKey          InChI                 1.03   AJZAPEZJWWQJHC-UWNKZCSISA-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
BEE  "SYSTEMATIC NAME"  ACDLabs               10.04  "(2R,3R,4R,5R)-3,4-dihydroxy-N,N'-bis[(1S)-2-methyl-1-(methylcarbamoyl)propyl]-2,5-bis[(4-thiophen-3-ylbenzyl)oxy]hexanediamide (non-preferred name)"  
BEE  "SYSTEMATIC NAME"  "OpenEye OEToolkits"  1.5.0  "(2R,3R,4R,5R)-3,4-dihydroxy-N,N'-bis[(2S)-3-methyl-1-methylamino-1-oxo-butan-2-yl]-2,5-bis[(4-thiophen-3-ylphenyl)methoxy]hexanediamide"  
#   #
loop_
_pdbx_chem_comp_audit.comp_id
_pdbx_chem_comp_audit.action_type
_pdbx_chem_comp_audit.date
_pdbx_chem_comp_audit.processing_site
BEE  "Create component"      2000-01-31  RCSB  
BEE  "Modify aromatic_flag"  2011-06-04  RCSB  
BEE  "Modify descriptor"     2011-06-04  RCSB  
BEE  "Modify synonyms"       2021-03-01  PDBE  
#
_pdbx_chem_comp_synonyms.ordinal     1
_pdbx_chem_comp_synonyms.comp_id     BEE
_pdbx_chem_comp_synonyms.name        "INHIBITOR BEA409"
_pdbx_chem_comp_synonyms.provenance  ?
_pdbx_chem_comp_synonyms.type        ?
##
