data_7OO
#

_chem_comp.id                                   7OO
_chem_comp.name                                 "[(2~{S})-3-[[(2~{S})-1-azanyl-4-methyl-1-oxidanylidene-pentan-2-yl]amino]-2-[(3,5-diphenylphenyl)methyl]-3-oxidanylidene-propyl]-[(1~{R})-1-azanyl-3-phenyl-propyl]phosphinic acid"
_chem_comp.type                                 non-polymer
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C37 H44 N3 O4 P"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        ?
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2021-08-12
_chem_comp.pdbx_modified_date                   2022-01-21
_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                       625.737
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    7OO
_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       7PFS
_chem_comp.pdbx_subcomponent_list               ?
_chem_comp.pdbx_processing_site                 PDBE
#   #
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
7OO  C10   C1   C  0  1  N  N  N  19.234   7.580  60.779   3.362   4.435   0.075  C10   7OO   1  
7OO  C13   C2   C  0  1  N  N  N  17.547   7.040  62.792   4.507   4.058  -2.113  C13   7OO   2  
7OO  C20   C3   C  0  1  Y  N  N  13.927   7.830  61.571  -3.189  -0.120   1.424  C20   7OO   3  
7OO  C21   C4   C  0  1  Y  N  N  13.742   6.450  61.668  -4.252  -0.801   0.832  C21   7OO   4  
7OO  C22   C5   C  0  1  Y  N  N  14.109   5.792  62.993  -4.860  -1.969   1.516  C22   7OO   5  
7OO  C24   C6   C  0  1  Y  N  N  15.056   3.868  64.111  -4.944  -3.471   3.386  C24   7OO   6  
7OO  C26   C7   C  0  1  Y  N  N  14.436   5.840  65.378  -6.484  -3.736   1.566  C26   7OO   7  
7OO  C28   C8   C  0  1  Y  N  N  13.309   5.704  60.555  -4.742  -0.383  -0.402  C28   7OO   8  
7OO  C02   C9   C  0  1  N  N  R  18.055  13.211  60.705   1.637  -2.747   0.798  C02   7OO   9  
7OO  C05   C10  C  0  1  N  N  N  15.540  11.751  60.152   0.015  -0.293   1.257  C05   7OO  10  
7OO  C06   C11  C  0  1  N  N  S  15.256  10.286  60.497  -0.156   1.177   0.871  C06   7OO  11  
7OO  C07   C12  C  0  1  N  N  N  16.148   9.458  59.675   0.986   1.981   1.435  C07   7OO  12  
7OO  C09   C13  C  0  1  N  N  S  18.302   8.116  59.658   2.652   3.750   1.244  C09   7OO  13  
7OO  C11   C14  C  0  1  N  N  N  18.607   6.634  61.752   3.907   3.374  -0.883  C11   7OO  14  
7OO  C12   C15  C  0  1  N  N  N  18.313   5.314  61.123   4.990   2.556  -0.176  C12   7OO  15  
7OO  C14   C16  C  0  1  N  N  N  17.852   7.040  58.785   2.222   4.787   2.249  C14   7OO  16  
7OO  C18   C17  C  0  1  N  N  N  13.844   9.982  60.216  -1.478   1.702   1.436  C18   7OO  17  
7OO  C19   C18  C  0  1  Y  N  N  13.652   8.482  60.337  -2.626   0.970   0.791  C19   7OO  18  
7OO  C23   C19  C  0  1  Y  N  N  14.651   4.511  62.939  -4.375  -2.385   2.754  C23   7OO  19  
7OO  C25   C20  C  0  1  Y  N  N  14.947   4.541  65.327  -5.995  -4.148   2.793  C25   7OO  20  
7OO  C27   C21  C  0  1  Y  N  N  14.033   6.477  64.207  -5.922  -2.650   0.926  C27   7OO  21  
7OO  C29   C22  C  0  1  Y  N  N  13.052   6.378  59.333  -4.167   0.713  -1.038  C29   7OO  22  
7OO  C30   C23  C  0  1  Y  N  N  12.574   5.678  58.052  -4.683   1.164  -2.353  C30   7OO  23  
7OO  C31   C24  C  0  1  Y  N  N  13.308   5.933  56.905  -5.813   0.563  -2.904  C31   7OO  24  
7OO  C32   C25  C  0  1  Y  N  N  12.950   5.352  55.701  -6.290   0.987  -4.128  C32   7OO  25  
7OO  C33   C26  C  0  1  Y  N  N  11.827   4.499  55.661  -5.648   2.007  -4.808  C33   7OO  26  
7OO  C34   C27  C  0  1  Y  N  N  11.085   4.242  56.816  -4.525   2.606  -4.266  C34   7OO  27  
7OO  C35   C28  C  0  1  Y  N  N  11.443   4.831  58.029  -4.044   2.194  -3.040  C35   7OO  28  
7OO  C36   C29  C  0  1  Y  N  N  13.229   7.761  59.232  -3.111   1.392  -0.431  C36   7OO  29  
7OO  C38   C30  C  0  1  N  N  N  19.084  12.138  61.016   2.740  -3.374  -0.057  C38   7OO  30  
7OO  C39   C31  C  0  1  N  N  N  20.228  11.988  60.001   4.023  -2.553   0.084  C39   7OO  31  
7OO  C40   C32  C  0  1  Y  N  N  21.148  10.743  60.000   5.110  -3.170  -0.758  C40   7OO  32  
7OO  C41   C33  C  0  1  Y  N  N  21.176   9.903  58.901   5.937  -4.136  -0.218  C41   7OO  33  
7OO  C42   C34  C  0  1  Y  N  N  22.013   8.757  58.908   6.934  -4.702  -0.991  C42   7OO  34  
7OO  C43   C35  C  0  1  Y  N  N  22.874   8.501  60.011   7.103  -4.302  -2.303  C43   7OO  35  
7OO  C44   C36  C  0  1  Y  N  N  22.883   9.369  61.101   6.275  -3.336  -2.843  C44   7OO  36  
7OO  C45   C37  C  0  1  Y  N  N  22.020  10.494  61.097   5.275  -2.773  -2.072  C45   7OO  37  
7OO  N01   N1   N  0  1  N  N  N  18.369  14.507  61.200   0.405  -3.536   0.663  N01   7OO  38  
7OO  N08   N2   N  0  1  N  N  N  17.295   8.892  60.357   1.474   3.033   0.748  N08   7OO  39  
7OO  N15   N3   N  0  1  N  N  N  18.810   6.430  57.960   3.108   5.264   3.146  N15   7OO  40  
7OO  O04   O1   O  0  1  N  N  N  15.561  14.065  61.620   0.869  -1.055  -1.305  O04   7OO  41  
7OO  O16   O2   O  0  1  N  N  N  16.733   6.510  58.947   1.079   5.193   2.251  O16   7OO  42  
7OO  O17   O3   O  0  1  N  N  N  15.961   9.278  58.481   1.467   1.682   2.508  O17   7OO  43  
7OO  O37   O4   O  0  1  N  N  N  16.553  12.053  62.708   2.571  -0.245   0.375  O37   7OO  44  
7OO  P03   P1   P  0  1  N  N  N  16.422  12.787  61.422   1.330  -1.040   0.238  P03   7OO  45  
7OO  H102  H1   H  0  0  N  N  N  20.076   7.060  60.298   2.655   5.074  -0.455  H102  7OO  46  
7OO  H101  H2   H  0  0  N  N  N  19.612   8.444  61.345   4.186   5.040   0.454  H101  7OO  47  
7OO  H132  H3   H  0  0  N  N  N  17.253   6.158  63.380   5.317   4.719  -1.803  H132  7OO  48  
7OO  H131  H4   H  0  0  N  N  N  17.966   7.805  63.462   4.896   3.302  -2.796  H131  7OO  49  
7OO  H133  H5   H  0  0  N  N  N  16.665   7.447  62.276   3.736   4.641  -2.617  H133  7OO  50  
7OO  H201  H6   H  0  0  N  N  N  14.275   8.396  62.423  -2.809  -0.443   2.382  H201  7OO  51  
7OO  H241  H7   H  0  0  N  N  N  15.449   2.862  64.076  -4.566  -3.797   4.344  H241  7OO  52  
7OO  H261  H8   H  0  0  N  N  N  14.353   6.351  66.326  -7.304  -4.268   1.107  H261  7OO  53  
7OO  H281  H9   H  0  0  N  N  N  13.175   4.635  60.630  -5.564  -0.908  -0.864  H281  7OO  54  
7OO  H021  H10  H  0  0  N  N  N  17.898  13.248  59.617   1.948  -2.737   1.843  H021  7OO  55  
7OO  H052  H11  H  0  0  N  N  N  16.153  11.760  59.238   0.288  -0.363   2.310  H052  7OO  56  
7OO  H051  H12  H  0  0  N  N  N  14.573  12.234  59.949  -0.922  -0.825   1.088  H051  7OO  57  
7OO  H061  H13  H  0  0  N  N  N  15.469  10.121  61.563  -0.164   1.269  -0.215  H061  7OO  58  
7OO  H091  H14  H  0  0  N  N  N  18.904   8.810  59.053   3.333   3.044   1.720  H091  7OO  59  
7OO  H111  H15  H  0  0  N  N  N  19.460   6.386  62.400   3.098   2.714  -1.193  H111  7OO  60  
7OO  H122  H16  H  0  0  N  N  N  17.854   4.647  61.867   5.378   1.801  -0.858  H122  7OO  61  
7OO  H123  H17  H  0  0  N  N  N  17.620   5.456  60.281   5.800   3.217   0.135  H123  7OO  62  
7OO  H121  H18  H  0  0  N  N  N  19.249   4.866  60.757   4.562   2.069   0.701  H121  7OO  63  
7OO  H181  H19  H  0  0  N  N  N  13.587  10.310  59.198  -1.502   1.539   2.513  H181  7OO  64  
7OO  H182  H20  H  0  0  N  N  N  13.199  10.500  60.941  -1.564   2.769   1.228  H182  7OO  65  
7OO  H231  H21  H  0  0  N  N  N  14.759   4.012  61.987  -3.555  -1.857   3.219  H231  7OO  66  
7OO  H251  H22  H  0  0  N  N  N  15.261   4.053  66.238  -6.434  -5.001   3.289  H251  7OO  67  
7OO  H271  H23  H  0  0  N  N  N  13.665   7.492  64.238  -6.306  -2.329  -0.032  H271  7OO  68  
7OO  H311  H24  H  0  0  N  N  N  14.165   6.589  56.951  -6.315  -0.233  -2.375  H311  7OO  69  
7OO  H321  H25  H  0  0  N  N  N  13.521   5.549  54.806  -7.166   0.522  -4.556  H321  7OO  70  
7OO  H331  H26  H  0  0  N  N  N  11.538   4.040  54.727  -6.024   2.335  -5.766  H331  7OO  71  
7OO  H341  H27  H  0  0  N  N  N  10.230   3.584  56.770  -4.027   3.401  -4.801  H341  7OO  72  
7OO  H351  H28  H  0  0  N  N  N  10.871   4.645  58.926  -3.167   2.663  -2.618  H351  7OO  73  
7OO  H361  H29  H  0  0  N  N  N  13.037   8.265  58.297  -2.664   2.243  -0.924  H361  7OO  74  
7OO  H382  H30  H  0  0  N  N  N  18.558  11.174  61.075   2.923  -4.395   0.278  H382  7OO  75  
7OO  H381  H31  H  0  0  N  N  N  19.530  12.373  61.994   2.428  -3.385  -1.101  H381  7OO  76  
7OO  H392  H32  H  0  0  N  N  N  20.884  12.859  60.142   3.839  -1.531  -0.251  H392  7OO  77  
7OO  H391  H33  H  0  0  N  N  N  19.766  12.034  59.004   4.334  -2.542   1.129  H391  7OO  78  
7OO  H411  H34  H  0  0  N  N  N  20.562  10.119  58.039   5.806  -4.449   0.807  H411  7OO  79  
7OO  H421  H35  H  0  0  N  N  N  21.996   8.075  58.071   7.581  -5.457  -0.569  H421  7OO  80  
7OO  H431  H36  H  0  0  N  N  N  23.520   7.635  60.004   7.882  -4.744  -2.907  H431  7OO  81  
7OO  H441  H37  H  0  0  N  N  N  23.540   9.187  61.939   6.407  -3.023  -3.868  H441  7OO  82  
7OO  H451  H38  H  0  0  N  N  N  22.024  11.171  61.938   4.625  -2.021  -2.495  H451  7OO  83  
7OO  H1    H39  H  0  1  N  N  N  17.641  15.145  60.950  -0.321  -3.180   1.267  H1    7OO  84  
7OO  H011  H40  H  0  0  N  N  N  18.454  14.472  62.196   0.095  -3.561  -0.297  H011  7OO  85  
7OO  H081  H42  H  0  0  N  N  N  17.395   9.041  61.341   1.046   3.316  -0.075  H081  7OO  86  
7OO  H152  H43  H  0  0  N  N  N  18.597   5.568  57.500   2.831   5.932   3.793  H152  7OO  87  
7OO  H151  H44  H  0  0  N  N  N  19.705   6.857  57.833   4.022   4.940   3.145  H151  7OO  88  
7OO  H041  H45  H  0  0  N  N  N  15.287  14.125  62.528   0.060  -1.559  -1.469  H041  7OO  89  
#   #
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
7OO  C33  C32   DOUB  Y  N   1  
7OO  C33  C34   SING  Y  N   2  
7OO  C32  C31   SING  Y  N   3  
7OO  C34  C35   DOUB  Y  N   4  
7OO  C31  C30   DOUB  Y  N   5  
7OO  N15  C14   SING  N  N   6  
7OO  C35  C30   SING  Y  N   7  
7OO  C30  C29   SING  N  N   8  
7OO  O17  C07   DOUB  N  N   9  
7OO  C14  O16   DOUB  N  N  10  
7OO  C14  C09   SING  N  N  11  
7OO  C41  C42   DOUB  Y  N  12  
7OO  C41  C40   SING  Y  N  13  
7OO  C42  C43   SING  Y  N  14  
7OO  C36  C29   DOUB  Y  N  15  
7OO  C36  C19   SING  Y  N  16  
7OO  C29  C28   SING  Y  N  17  
7OO  C09  N08   SING  N  N  18  
7OO  C09  C10   SING  N  N  19  
7OO  C07  N08   SING  N  N  20  
7OO  C07  C06   SING  N  N  21  
7OO  C40  C39   SING  N  N  22  
7OO  C40  C45   DOUB  Y  N  23  
7OO  C39  C38   SING  N  N  24  
7OO  C43  C44   DOUB  Y  N  25  
7OO  C05  C06   SING  N  N  26  
7OO  C05  P03   SING  N  N  27  
7OO  C18  C19   SING  N  N  28  
7OO  C18  C06   SING  N  N  29  
7OO  C19  C20   DOUB  Y  N  30  
7OO  C28  C21   DOUB  Y  N  31  
7OO  C02  C38   SING  N  N  32  
7OO  C02  N01   SING  N  N  33  
7OO  C02  P03   SING  N  N  34  
7OO  C10  C11   SING  N  N  35  
7OO  C45  C44   SING  Y  N  36  
7OO  C12  C11   SING  N  N  37  
7OO  P03  O04   SING  N  N  38  
7OO  P03  O37   DOUB  N  N  39  
7OO  C20  C21   SING  Y  N  40  
7OO  C21  C22   SING  N  N  41  
7OO  C11  C13   SING  N  N  42  
7OO  C23  C22   DOUB  Y  N  43  
7OO  C23  C24   SING  Y  N  44  
7OO  C22  C27   SING  Y  N  45  
7OO  C24  C25   DOUB  Y  N  46  
7OO  C27  C26   DOUB  Y  N  47  
7OO  C25  C26   SING  Y  N  48  
7OO  C10  H102  SING  N  N  49  
7OO  C10  H101  SING  N  N  50  
7OO  C13  H132  SING  N  N  51  
7OO  C13  H131  SING  N  N  52  
7OO  C13  H133  SING  N  N  53  
7OO  C20  H201  SING  N  N  54  
7OO  C24  H241  SING  N  N  55  
7OO  C26  H261  SING  N  N  56  
7OO  C28  H281  SING  N  N  57  
7OO  C02  H021  SING  N  N  58  
7OO  C05  H052  SING  N  N  59  
7OO  C05  H051  SING  N  N  60  
7OO  C06  H061  SING  N  N  61  
7OO  C09  H091  SING  N  N  62  
7OO  C11  H111  SING  N  N  63  
7OO  C12  H122  SING  N  N  64  
7OO  C12  H123  SING  N  N  65  
7OO  C12  H121  SING  N  N  66  
7OO  C18  H181  SING  N  N  67  
7OO  C18  H182  SING  N  N  68  
7OO  C23  H231  SING  N  N  69  
7OO  C25  H251  SING  N  N  70  
7OO  C27  H271  SING  N  N  71  
7OO  C31  H311  SING  N  N  72  
7OO  C32  H321  SING  N  N  73  
7OO  C33  H331  SING  N  N  74  
7OO  C34  H341  SING  N  N  75  
7OO  C35  H351  SING  N  N  76  
7OO  C36  H361  SING  N  N  77  
7OO  C38  H382  SING  N  N  78  
7OO  C38  H381  SING  N  N  79  
7OO  C39  H392  SING  N  N  80  
7OO  C39  H391  SING  N  N  81  
7OO  C41  H411  SING  N  N  82  
7OO  C42  H421  SING  N  N  83  
7OO  C43  H431  SING  N  N  84  
7OO  C44  H441  SING  N  N  85  
7OO  C45  H451  SING  N  N  86  
7OO  N01  H1    SING  N  N  87  
7OO  N01  H011  SING  N  N  88  
7OO  N08  H081  SING  N  N  89  
7OO  N15  H152  SING  N  N  90  
7OO  N15  H151  SING  N  N  91  
7OO  O04  H041  SING  N  N  92  
#   #
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
7OO  InChI             InChI                 1.03   "InChI=1S/C37H44N3O4P/c1-26(2)20-34(36(39)41)40-37(42)33(25-45(43,44)35(38)19-18-27-12-6-3-7-13-27)23-28-21-31(29-14-8-4-9-15-29)24-32(22-28)30-16-10-5-11-17-30/h3-17,21-22,24,26,33-35H,18-20,23,25,38H2,1-2H3,(H2,39,41)(H,40,42)(H,43,44)/t33-,34+,35-/m1/s1"  
7OO  InChIKey          InChI                 1.03   RAXDQSLZABPHNA-GVBYMILNSA-N  
7OO  SMILES_CANONICAL  CACTVS                3.385  "CC(C)C[C@H](NC(=O)[C@H](Cc1cc(cc(c1)c2ccccc2)c3ccccc3)C[P](O)(=O)[C@@H](N)CCc4ccccc4)C(N)=O"  
7OO  SMILES            CACTVS                3.385  "CC(C)C[CH](NC(=O)[CH](Cc1cc(cc(c1)c2ccccc2)c3ccccc3)C[P](O)(=O)[CH](N)CCc4ccccc4)C(N)=O"  
7OO  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.7  "CC(C)C[C@@H](C(=O)N)NC(=O)[C@H](Cc1cc(cc(c1)c2ccccc2)c3ccccc3)CP(=O)([C@H](CCc4ccccc4)N)O"  
7OO  SMILES            "OpenEye OEToolkits"  2.0.7  "CC(C)CC(C(=O)N)NC(=O)C(Cc1cc(cc(c1)c2ccccc2)c3ccccc3)CP(=O)(C(CCc4ccccc4)N)O"  
#
_pdbx_chem_comp_identifier.comp_id          7OO
_pdbx_chem_comp_identifier.type             "SYSTEMATIC NAME"
_pdbx_chem_comp_identifier.program          "OpenEye OEToolkits"
_pdbx_chem_comp_identifier.program_version  2.0.7
_pdbx_chem_comp_identifier.identifier       "[(2~{S})-3-[[(2~{S})-1-azanyl-4-methyl-1-oxidanylidene-pentan-2-yl]amino]-2-[(3,5-diphenylphenyl)methyl]-3-oxidanylidene-propyl]-[(1~{R})-1-azanyl-3-phenyl-propyl]phosphinic 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
7OO  "Create component"  2021-08-12  PDBE  
7OO  "Initial release"   2022-01-26  RCSB  
##
