data_OR1
#

_chem_comp.id                                   OR1
_chem_comp.name                                 "(3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl [(2S,4S,5S)-5-{[(2,6-dimethylphenoxy)acetyl]amino}-4-hydroxy-1,6-diphenylhexan-2-yl]carbamate"
_chem_comp.type                                 NON-POLYMER
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C35 H42 N2 O7"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        ?
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2019-07-02
_chem_comp.pdbx_modified_date                   2020-06-26
_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                       602.717
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    OR1
_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       6PJC
_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
OR1  C10   C1   C  0  1  N  N  N  18.294  -11.748  28.925   1.678   2.909   0.845  C10   OR1   1  
OR1  C13   C2   C  0  1  Y  N  N  18.421  -13.990  27.518   3.991   2.984  -0.108  C13   OR1   2  
OR1  C15   C3   C  0  1  Y  N  N  19.276  -16.214  28.622   5.857   3.724   1.198  C15   OR1   3  
OR1  C17   C4   C  0  1  Y  N  N  19.181  -13.973  30.047   3.663   3.684   2.158  C17   OR1   4  
OR1  C21   C5   C  0  1  N  N  R  19.880   -9.040  34.535  -5.766   0.540  -0.886  C21   OR1   5  
OR1  C22   C6   C  0  1  Y  N  N  14.365   -9.385  34.355  -3.622  -2.065   2.534  C22   OR1   6  
OR1  C24   C7   C  0  1  Y  N  N  14.734  -10.333  36.795  -5.531  -1.905   3.970  C24   OR1   7  
OR1  C26   C8   C  0  1  Y  N  N  14.519   -7.731  36.388  -5.784  -2.704   1.727  C26   OR1   8  
OR1  C28   C9   C  0  1  N  N  N  20.970   -8.683  34.107  -5.916   2.069  -1.044  C28   OR1   9  
OR1  C02   C10  C  0  1  N  N  S  15.548  -10.002  32.254  -1.878  -0.475   1.774  C02   OR1  10  
OR1  C03   C11  C  0  1  N  N  N  15.363   -9.979  30.721  -0.369  -0.249   1.658  C03   OR1  11  
OR1  C04   C12  C  0  1  N  N  N  14.186   -9.631  32.858  -2.144  -1.885   2.303  C04   OR1  12  
OR1  C05   C13  C  0  1  N  N  S  16.692  -10.170  29.990  -0.099   1.200   1.249  C05   OR1  13  
OR1  C06   C14  C  0  1  N  N  S  17.038  -11.649  29.816   1.409   1.460   1.254  C06   OR1  14  
OR1  C08   C15  C  0  1  N  N  N  15.262  -13.404  30.146   3.359   0.226   0.474  C08   OR1  15  
OR1  C12   C16  C  0  1  Y  N  N  18.640  -13.234  28.823   3.151   3.200   0.969  C12   OR1  16  
OR1  C14   C17  C  0  1  Y  N  N  18.744  -15.476  27.413   5.344   3.245   0.007  C14   OR1  17  
OR1  C16   C18  C  0  1  Y  N  N  19.508  -15.464  29.942   5.017   3.941   2.274  C16   OR1  18  
OR1  C18   C19  C  0  1  N  N  N  17.802   -9.548  33.382  -3.795   0.025   0.356  C18   OR1  19  
OR1  C23   C20  C  0  1  Y  N  N  14.558  -10.561  35.299  -4.174  -1.745   3.760  C23   OR1  20  
OR1  C25   C21  C  0  1  Y  N  N  14.723   -8.910  37.343  -6.336  -2.383   2.953  C25   OR1  21  
OR1  C27   C22  C  0  1  Y  N  N  14.340   -7.966  34.892  -4.427  -2.544   1.517  C27   OR1  22  
OR1  C30   C23  C  0  1  N  N  R  20.150   -7.155  35.762  -6.874   1.215  -2.959  C30   OR1  23  
OR1  C31   C24  C  0  1  N  N  S  19.588   -8.183  35.887  -6.452  -0.036  -2.140  C31   OR1  24  
OR1  C33   C25  C  0  1  N  N  N  17.959   -6.352  35.858  -5.947  -0.346  -4.456  C33   OR1  25  
OR1  C34   C26  C  0  1  N  N  N  18.053   -7.808  36.048  -5.379  -0.680  -3.053  C34   OR1  26  
OR1  C35   C27  C  0  1  N  N  N  14.156  -14.259  29.519   4.032  -0.705  -0.502  C35   OR1  27  
OR1  C37   C28  C  0  1  Y  N  N  11.314  -16.400  25.834   7.682  -3.385  -2.481  C37   OR1  28  
OR1  C38   C29  C  0  1  Y  N  N  10.696  -15.414  26.818   7.624  -2.031  -2.756  C38   OR1  29  
OR1  C39   C30  C  0  1  Y  N  N  11.585  -14.501  27.649   6.858  -1.196  -1.964  C39   OR1  30  
OR1  C40   C31  C  0  1  Y  N  N  13.095  -14.578  27.473   6.147  -1.718  -0.893  C40   OR1  31  
OR1  C41   C32  C  0  1  Y  N  N  13.719  -15.572  26.499   6.207  -3.077  -0.620  C41   OR1  32  
OR1  C42   C33  C  0  1  Y  N  N  12.821  -16.476  25.675   6.970  -3.908  -1.418  C42   OR1  33  
OR1  C43   C34  C  0  1  N  N  N  10.993  -13.502  28.642   6.796   0.279  -2.264  C43   OR1  34  
OR1  C44   C35  C  0  1  N  N  N  15.241  -15.613  26.373   5.436  -3.647   0.543  C44   OR1  35  
OR1  N01   N1   N  0  1  N  N  N  16.646   -9.107  32.609  -2.497  -0.322   0.455  N01   OR1  36  
OR1  N07   N2   N  0  1  N  N  N  15.979  -12.484  29.282   2.063   0.555   0.306  N07   OR1  37  
OR1  O09   O1   O  0  1  N  N  N  16.650   -9.480  28.770  -0.618   1.429  -0.062  O09   OR1  38  
OR1  O11   O2   O  0  1  N  N  N  15.495  -13.490  31.307   3.984   0.678   1.410  O11   OR1  39  
OR1  O19   O3   O  0  1  N  N  N  17.880  -10.618  33.880  -4.452   0.212   1.361  O19   OR1  40  
OR1  O20   O4   O  0  1  N  N  N  18.828   -8.635  33.561  -4.364   0.165  -0.856  O20   OR1  41  
OR1  O29   O5   O  0  1  N  N  N  21.041   -7.243  34.537  -6.036   2.283  -2.465  O29   OR1  42  
OR1  O32   O6   O  0  1  N  N  N  19.126   -5.948  35.463  -6.542   0.954  -4.329  O32   OR1  43  
OR1  O36   O7   O  0  1  N  N  N  13.904  -13.743  28.236   5.394  -0.899  -0.113  O36   OR1  44  
OR1  H101  H1   H  0  0  N  N  N  19.128  -11.194  29.381   1.363   3.060  -0.187  H101  OR1  45  
OR1  H102  H2   H  0  0  N  N  N  18.084  -11.338  27.926   1.119   3.580   1.497  H102  OR1  46  
OR1  H131  H3   H  0  0  N  N  N  18.032  -13.467  26.657   3.591   2.606  -1.037  H131  OR1  47  
OR1  H151  H4   H  0  0  N  N  N  19.493  -17.270  28.557   6.914   3.924   1.289  H151  OR1  48  
OR1  H171  H5   H  0  0  N  N  N  19.331  -13.447  30.978   3.007   3.854   2.999  H171  OR1  49  
OR1  H211  H6   H  0  0  N  N  N  19.796  -10.111  34.771  -6.272   0.199   0.017  H211  OR1  50  
OR1  H241  H7   H  0  0  N  N  N  14.865  -11.172  37.462  -5.963  -1.654   4.927  H241  OR1  51  
OR1  H261  H8   H  0  0  N  N  N  14.502   -6.724  36.777  -6.413  -3.077   0.932  H261  OR1  52  
OR1  H281  H9   H  0  0  N  N  N  21.784   -9.271  34.556  -6.812   2.418  -0.531  H281  OR1  53  
OR1  H282  H10  H  0  0  N  N  N  21.014   -8.772  33.012  -5.034   2.579  -0.657  H282  OR1  54  
OR1  H021  H11  H  0  0  N  N  N  15.798  -11.029  32.559  -2.302   0.257   2.462  H021  OR1  55  
OR1  H032  H12  H  0  0  N  N  N  14.931   -9.011  30.428   0.104  -0.449   2.620  H032  OR1  56  
OR1  H031  H13  H  0  0  N  N  N  14.677  -10.789  30.432   0.042  -0.922   0.905  H031  OR1  57  
OR1  H042  H14  H  0  0  N  N  N  13.803   -8.719  32.376  -1.609  -2.028   3.242  H042  OR1  58  
OR1  H041  H15  H  0  0  N  N  N  13.474  -10.455  32.701  -1.798  -2.618   1.574  H041  OR1  59  
OR1  H051  H16  H  0  0  N  N  N  17.476   -9.726  30.621  -0.586   1.873   1.955  H051  OR1  60  
OR1  H061  H17  H  0  0  N  N  N  17.314  -12.037  30.807   1.804   1.285   2.255  H061  OR1  61  
OR1  H141  H18  H  0  0  N  N  N  18.594  -15.999  26.480   6.000   3.076  -0.834  H141  OR1  62  
OR1  H161  H19  H  0  0  N  N  N  19.903  -15.990  30.798   5.418   4.310   3.207  H161  OR1  63  
OR1  H231  H20  H  0  0  N  N  N  14.570  -11.567  34.906  -3.545  -1.371   4.554  H231  OR1  64  
OR1  H251  H21  H  0  0  N  N  N  14.859   -8.735  38.400  -7.396  -2.506   3.116  H251  OR1  65  
OR1  H271  H22  H  0  0  N  N  N  14.197   -7.131  34.222  -3.995  -2.793   0.559  H271  OR1  66  
OR1  H301  H23  H  0  0  N  N  N  20.765   -6.864  36.626  -7.933   1.442  -2.836  H301  OR1  67  
OR1  H311  H24  H  0  0  N  N  N  19.895   -8.790  36.752  -7.285  -0.699  -1.904  H311  OR1  68  
OR1  H331  H25  H  0  0  N  N  N  17.690   -5.863  36.806  -5.146  -0.334  -5.195  H331  OR1  69  
OR1  H332  H26  H  0  0  N  N  N  17.200   -6.118  35.097  -6.710  -1.071  -4.738  H332  OR1  70  
OR1  H341  H27  H  0  0  N  N  N  17.697   -8.084  37.051  -4.405  -0.215  -2.903  H341  OR1  71  
OR1  H342  H28  H  0  0  N  N  N  17.452   -8.330  35.289  -5.326  -1.758  -2.898  H342  OR1  72  
OR1  H351  H29  H  0  0  N  N  N  13.245  -14.204  30.132   3.515  -1.665  -0.505  H351  OR1  73  
OR1  H352  H30  H  0  0  N  N  N  14.486  -15.306  29.445   3.998  -0.271  -1.501  H352  OR1  74  
OR1  H371  H31  H  0  0  N  N  N  10.677  -17.047  25.248   8.281  -4.035  -3.101  H371  OR1  75  
OR1  H381  H32  H  0  0  N  N  N   9.623  -15.363  26.926   8.178  -1.625  -3.589  H381  OR1  76  
OR1  H421  H33  H  0  0  N  N  N  13.255  -17.174  24.975   7.016  -4.966  -1.205  H421  OR1  77  
OR1  H432  H34  H  0  0  N  N  N  10.896  -13.978  29.629   5.973   0.476  -2.951  H432  OR1  78  
OR1  H433  H35  H  0  0  N  N  N  11.655  -12.627  28.721   6.637   0.831  -1.338  H433  OR1  79  
OR1  H431  H36  H  0  0  N  N  N  10.001  -13.181  28.291   7.734   0.597  -2.720  H431  OR1  80  
OR1  H442  H37  H  0  0  N  N  N  15.564  -14.907  25.593   4.441  -3.943   0.208  H442  OR1  81  
OR1  H443  H38  H  0  0  N  N  N  15.696  -15.331  27.334   5.961  -4.517   0.936  H443  OR1  82  
OR1  H441  H39  H  0  0  N  N  N  15.559  -16.630  26.101   5.346  -2.892   1.324  H441  OR1  83  
OR1  H011  H40  H  0  0  N  N  N  16.604   -8.154  32.310  -1.972  -0.472  -0.347  H011  OR1  84  
OR1  H071  H41  H  0  0  N  N  N  15.741  -12.425  28.312   1.564   0.193  -0.443  H071  OR1  85  
OR1  H091  H42  H  0  0  N  N  N  16.432   -8.569  28.928  -0.228   0.863  -0.743  H091  OR1  86  
#   #
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
OR1  C42  C37   DOUB  Y  N   1  
OR1  C42  C41   SING  Y  N   2  
OR1  C37  C38   SING  Y  N   3  
OR1  C44  C41   SING  N  N   4  
OR1  C41  C40   DOUB  Y  N   5  
OR1  C38  C39   DOUB  Y  N   6  
OR1  C14  C13   DOUB  Y  N   7  
OR1  C14  C15   SING  Y  N   8  
OR1  C40  C39   SING  Y  N   9  
OR1  C40  O36   SING  N  N  10  
OR1  C13  C12   SING  Y  N  11  
OR1  C39  C43   SING  N  N  12  
OR1  O36  C35   SING  N  N  13  
OR1  C15  C16   DOUB  Y  N  14  
OR1  O09  C05   SING  N  N  15  
OR1  C12  C10   SING  N  N  16  
OR1  C12  C17   DOUB  Y  N  17  
OR1  C10  C06   SING  N  N  18  
OR1  N07  C06   SING  N  N  19  
OR1  N07  C08   SING  N  N  20  
OR1  C35  C08   SING  N  N  21  
OR1  C06  C05   SING  N  N  22  
OR1  C16  C17   SING  Y  N  23  
OR1  C05  C03   SING  N  N  24  
OR1  C08  O11   DOUB  N  N  25  
OR1  C03  C02   SING  N  N  26  
OR1  C02  N01   SING  N  N  27  
OR1  C02  C04   SING  N  N  28  
OR1  N01  C18   SING  N  N  29  
OR1  C04  C22   SING  N  N  30  
OR1  C18  O20   SING  N  N  31  
OR1  C18  O19   DOUB  N  N  32  
OR1  O20  C21   SING  N  N  33  
OR1  C28  C21   SING  N  N  34  
OR1  C28  O29   SING  N  N  35  
OR1  C22  C27   DOUB  Y  N  36  
OR1  C22  C23   SING  Y  N  37  
OR1  C21  C31   SING  N  N  38  
OR1  O29  C30   SING  N  N  39  
OR1  C27  C26   SING  Y  N  40  
OR1  C23  C24   DOUB  Y  N  41  
OR1  O32  C30   SING  N  N  42  
OR1  O32  C33   SING  N  N  43  
OR1  C30  C31   SING  N  N  44  
OR1  C33  C34   SING  N  N  45  
OR1  C31  C34   SING  N  N  46  
OR1  C26  C25   DOUB  Y  N  47  
OR1  C24  C25   SING  Y  N  48  
OR1  C10  H101  SING  N  N  49  
OR1  C10  H102  SING  N  N  50  
OR1  C13  H131  SING  N  N  51  
OR1  C15  H151  SING  N  N  52  
OR1  C17  H171  SING  N  N  53  
OR1  C21  H211  SING  N  N  54  
OR1  C24  H241  SING  N  N  55  
OR1  C26  H261  SING  N  N  56  
OR1  C28  H281  SING  N  N  57  
OR1  C28  H282  SING  N  N  58  
OR1  C02  H021  SING  N  N  59  
OR1  C03  H032  SING  N  N  60  
OR1  C03  H031  SING  N  N  61  
OR1  C04  H042  SING  N  N  62  
OR1  C04  H041  SING  N  N  63  
OR1  C05  H051  SING  N  N  64  
OR1  C06  H061  SING  N  N  65  
OR1  C14  H141  SING  N  N  66  
OR1  C16  H161  SING  N  N  67  
OR1  C23  H231  SING  N  N  68  
OR1  C25  H251  SING  N  N  69  
OR1  C27  H271  SING  N  N  70  
OR1  C30  H301  SING  N  N  71  
OR1  C31  H311  SING  N  N  72  
OR1  C33  H331  SING  N  N  73  
OR1  C33  H332  SING  N  N  74  
OR1  C34  H341  SING  N  N  75  
OR1  C34  H342  SING  N  N  76  
OR1  C35  H351  SING  N  N  77  
OR1  C35  H352  SING  N  N  78  
OR1  C37  H371  SING  N  N  79  
OR1  C38  H381  SING  N  N  80  
OR1  C42  H421  SING  N  N  81  
OR1  C43  H432  SING  N  N  82  
OR1  C43  H433  SING  N  N  83  
OR1  C43  H431  SING  N  N  84  
OR1  C44  H442  SING  N  N  85  
OR1  C44  H443  SING  N  N  86  
OR1  C44  H441  SING  N  N  87  
OR1  N01  H011  SING  N  N  88  
OR1  N07  H071  SING  N  N  89  
OR1  O09  H091  SING  N  N  90  
#   #
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
OR1  SMILES            ACDLabs               12.01  "C(C(C(CC(NC(OC1C2C(OC1)OCC2)=O)Cc3ccccc3)O)NC(=O)COc4c(cccc4C)C)c5ccccc5"  
OR1  InChI             InChI                 1.03   "InChI=1S/C35H42N2O7/c1-23-10-9-11-24(2)33(23)42-22-32(39)37-29(19-26-14-7-4-8-15-26)30(38)20-27(18-25-12-5-3-6-13-25)36-35(40)44-31-21-43-34-28(31)16-17-41-34/h3-15,27-31,34,38H,16-22H2,1-2H3,(H,36,40)(H,37,39)/t27-,28-,29-,30-,31-,34+/m0/s1"  
OR1  InChIKey          InChI                 1.03   GRHZLQBPAJAHDM-SPRQWYLLSA-N  
OR1  SMILES_CANONICAL  CACTVS                3.385  "Cc1cccc(C)c1OCC(=O)N[C@@H](Cc2ccccc2)[C@@H](O)C[C@H](Cc3ccccc3)NC(=O)O[C@H]4CO[C@H]5OCC[C@@H]45"  
OR1  SMILES            CACTVS                3.385  "Cc1cccc(C)c1OCC(=O)N[CH](Cc2ccccc2)[CH](O)C[CH](Cc3ccccc3)NC(=O)O[CH]4CO[CH]5OCC[CH]45"  
OR1  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.7  "Cc1cccc(c1OCC(=O)N[C@@H](Cc2ccccc2)[C@H](C[C@H](Cc3ccccc3)NC(=O)O[C@H]4CO[C@@H]5[C@H]4CCO5)O)C"  
OR1  SMILES            "OpenEye OEToolkits"  2.0.7  "Cc1cccc(c1OCC(=O)NC(Cc2ccccc2)C(CC(Cc3ccccc3)NC(=O)OC4COC5C4CCO5)O)C"  
#   #
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
OR1  "SYSTEMATIC NAME"  ACDLabs               12.01  "(3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl [(2S,4S,5S)-5-{[(2,6-dimethylphenoxy)acetyl]amino}-4-hydroxy-1,6-diphenylhexan-2-yl]carbamate"  
OR1  "SYSTEMATIC NAME"  "OpenEye OEToolkits"  2.0.7  "[(3~{a}~{S},4~{R},6~{a}~{R})-2,3,3~{a},4,5,6~{a}-hexahydrofuro[2,3-b]furan-4-yl] ~{N}-[(2~{S},4~{S},5~{S})-5-[2-(2,6-dimethylphenoxy)ethanoylamino]-4-oxidanyl-1,6-diphenyl-hexan-2-yl]carbamate"  
#   #
loop_
_pdbx_chem_comp_audit.comp_id
_pdbx_chem_comp_audit.action_type
_pdbx_chem_comp_audit.date
_pdbx_chem_comp_audit.processing_site
OR1  "Create component"  2019-07-02  RCSB  
OR1  "Initial release"   2020-07-01  RCSB  
##
