data_FZV
#

_chem_comp.id                                   FZV
_chem_comp.name                                 "tert-butyl [(2S)-1-{[(2R)-1-oxo-3-phenyl-1-{[2-(pyridin-3-yl)ethyl]amino}propan-2-yl]sulfanyl}-3-phenylpropan-2-yl]carbamate"
_chem_comp.type                                 NON-POLYMER
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C30 H37 N3 O3 S"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        ?
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2018-05-02
_chem_comp.pdbx_modified_date                   2019-03-29
_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                       519.698
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    FZV
_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       6DAJ
_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
FZV  C01  C1   C  0  1  N  N  N  -10.745  -37.027   -8.963   4.993   3.524  -1.158  C01  FZV   1  
FZV  C02  C2   C  0  1  N  N  N  -12.050  -37.247   -9.745   5.326   3.174   0.294  C02  FZV   2  
FZV  C03  C3   C  0  1  N  N  N  -12.084  -36.432  -11.052   6.682   2.467   0.350  C03  FZV   3  
FZV  C04  C4   C  0  1  N  N  N  -12.137  -38.785  -10.125   5.385   4.456   1.127  C04  FZV   4  
FZV  C06  C5   C  0  1  N  N  N  -13.808  -35.574   -8.845   4.121   1.116   0.204  C06  FZV   5  
FZV  C09  C6   C  0  1  N  N  S  -15.966  -34.527   -7.790   2.988  -1.029  -0.030  C09  FZV   6  
FZV  C10  C7   C  0  1  N  N  N  -15.333  -34.967   -6.378   1.561  -1.522   0.214  C10  FZV   7  
FZV  C12  C8   C  0  1  N  N  R  -14.883  -31.839   -6.111  -1.224  -1.034  -0.045  C12  FZV   8  
FZV  C13  C9   C  0  1  N  N  N  -14.201  -30.759   -5.237  -1.465  -2.390  -0.711  C13  FZV   9  
FZV  C14  C10  C  0  1  Y  N  N  -12.701  -30.788   -5.422  -2.734  -2.997  -0.169  C14  FZV  10  
FZV  C15  C11  C  0  1  Y  N  N  -12.124  -30.483   -6.682  -2.711  -3.697   1.023  C15  FZV  11  
FZV  C16  C12  C  0  1  Y  N  N  -10.704  -30.520   -6.878  -3.875  -4.254   1.519  C16  FZV  12  
FZV  C17  C13  C  0  1  Y  N  N   -9.851  -30.877   -5.793  -5.061  -4.112   0.824  C17  FZV  13  
FZV  C18  C14  C  0  1  Y  N  N  -10.429  -31.193   -4.532  -5.084  -3.412  -0.368  C18  FZV  14  
FZV  C19  C15  C  0  1  Y  N  N  -11.853  -31.152   -4.353  -3.921  -2.850  -0.862  C19  FZV  15  
FZV  C20  C16  C  0  1  N  N  N  -16.362  -31.768   -6.000  -2.312  -0.074  -0.452  C20  FZV  16  
FZV  C23  C17  C  0  1  N  N  N  -18.568  -30.737   -6.504  -4.536   0.881  -0.176  C23  FZV  17  
FZV  C24  C18  C  0  1  N  N  N  -18.898  -29.246   -6.555  -5.746   0.703   0.744  C24  FZV  18  
FZV  C25  C19  C  0  1  Y  N  N  -19.019  -28.833   -7.989  -6.834   1.663   0.336  C25  FZV  19  
FZV  C26  C20  C  0  1  Y  N  N  -17.942  -28.945   -8.894  -7.786   1.288  -0.599  C26  FZV  20  
FZV  C27  C21  C  0  1  Y  N  N  -18.163  -28.554  -10.243  -8.768   2.205  -0.944  C27  FZV  21  
FZV  C28  C22  C  0  1  Y  N  N  -19.450  -28.091  -10.630  -8.765   3.451  -0.348  C28  FZV  22  
FZV  C30  C23  C  0  1  Y  N  N  -20.263  -28.383   -8.447  -6.898   2.926   0.894  C30  FZV  23  
FZV  C31  C24  C  0  1  N  N  N  -17.534  -34.817   -7.835   3.983  -2.054   0.519  C31  FZV  24  
FZV  C32  C25  C  0  1  Y  N  N  -18.270  -34.003   -8.960   5.386  -1.629   0.170  C32  FZV  25  
FZV  C33  C26  C  0  1  Y  N  N  -19.295  -33.084   -8.651   6.098  -0.819   1.035  C33  FZV  26  
FZV  C34  C27  C  0  1  Y  N  N  -19.936  -32.336   -9.673   7.385  -0.429   0.716  C34  FZV  27  
FZV  C35  C28  C  0  1  Y  N  N  -19.579  -32.502  -11.022   7.960  -0.848  -0.469  C35  FZV  28  
FZV  C36  C29  C  0  1  Y  N  N  -18.566  -33.421  -11.351   7.248  -1.658  -1.334  C36  FZV  29  
FZV  C37  C30  C  0  1  Y  N  N  -17.914  -34.164  -10.315   5.964  -2.054  -1.012  C37  FZV  30  
FZV  N08  N1   N  0  1  N  N  N  -15.210  -35.208   -8.909   3.185   0.255   0.649  N08  FZV  31  
FZV  N22  N2   N  0  1  N  N  N  -17.157  -30.786   -6.649  -3.479  -0.052   0.221  N22  FZV  32  
FZV  N29  N3   N  0  1  Y  N  N  -20.455  -28.034   -9.712  -7.843   3.773   0.538  N29  FZV  33  
FZV  O05  O1   O  0  1  N  N  N  -13.266  -36.914   -8.944   4.301   2.296   0.828  O05  FZV  34  
FZV  O07  O2   O  0  1  N  N  N  -12.955  -34.638   -8.658   4.801   0.829  -0.761  O07  FZV  35  
FZV  O21  O3   O  0  1  N  N  N  -17.007  -32.624   -5.300  -2.137   0.679  -1.387  O21  FZV  36  
FZV  S11  S1   S  0  1  N  N  N  -14.309  -33.558   -5.569   0.386  -0.381  -0.567  S11  FZV  37  
FZV  H1   H1   H  0  1  N  N  N  -10.764  -37.626   -8.041   4.027   4.027  -1.198  H1   FZV  38  
FZV  H2   H2   H  0  1  N  N  N   -9.890  -37.335   -9.583   5.763   4.183  -1.559  H2   FZV  39  
FZV  H3   H3   H  0  1  N  N  N  -10.647  -35.962   -8.706   4.952   2.610  -1.751  H3   FZV  40  
FZV  H4   H4   H  0  1  N  N  N  -12.025  -35.359  -10.817   7.452   3.127  -0.051  H4   FZV  41  
FZV  H5   H5   H  0  1  N  N  N  -11.230  -36.717  -11.684   6.920   2.218   1.384  H5   FZV  42  
FZV  H6   H6   H  0  1  N  N  N  -13.022  -36.639  -11.589   6.641   1.554  -0.244  H6   FZV  43  
FZV  H7   H7   H  0  1  N  N  N  -12.115  -39.392   -9.208   4.418   4.959   1.087  H7   FZV  44  
FZV  H8   H8   H  0  1  N  N  N  -13.074  -38.976  -10.668   5.622   4.206   2.161  H8   FZV  45  
FZV  H9   H9   H  0  1  N  N  N  -11.282  -39.054  -10.763   6.154   5.115   0.726  H9   FZV  46  
FZV  H10  H10  H  0  1  N  N  N  -15.828  -33.440   -7.887   3.151  -0.902  -1.101  H10  FZV  47  
FZV  H11  H11  H  0  1  N  N  N  -16.149  -35.248   -5.696   1.441  -2.516  -0.216  H11  FZV  48  
FZV  H12  H12  H  0  1  N  N  N  -14.676  -35.834   -6.540   1.369  -1.564   1.286  H12  FZV  49  
FZV  H13  H13  H  0  1  N  N  N  -14.566  -31.727   -7.158  -1.234  -1.154   1.039  H13  FZV  50  
FZV  H14  H14  H  0  1  N  N  N  -14.581  -29.768   -5.526  -1.559  -2.254  -1.788  H14  FZV  51  
FZV  H15  H15  H  0  1  N  N  N  -14.438  -30.948   -4.180  -0.626  -3.053  -0.499  H15  FZV  52  
FZV  H16  H16  H  0  1  N  N  N  -12.766  -30.218   -7.509  -1.784  -3.808   1.566  H16  FZV  53  
FZV  H17  H17  H  0  1  N  N  N  -10.283  -30.279   -7.843  -3.857  -4.802   2.450  H17  FZV  54  
FZV  H18  H18  H  0  1  N  N  N   -8.780  -30.907   -5.927  -5.970  -4.548   1.212  H18  FZV  55  
FZV  H19  H19  H  0  1  N  N  N   -9.792  -31.466   -3.703  -6.010  -3.301  -0.911  H19  FZV  56  
FZV  H20  H20  H  0  1  N  N  N  -12.279  -31.402   -3.393  -3.940  -2.300  -1.791  H20  FZV  57  
FZV  H21  H21  H  0  1  N  N  N  -19.064  -31.275   -7.326  -4.831   0.681  -1.206  H21  FZV  58  
FZV  H22  H22  H  0  1  N  N  N  -18.877  -31.172   -5.542  -4.167   1.904  -0.096  H22  FZV  59  
FZV  H23  H23  H  0  1  N  N  N  -18.095  -28.672   -6.070  -6.115  -0.320   0.664  H23  FZV  60  
FZV  H24  H24  H  0  1  N  N  N  -19.848  -29.059   -6.034  -5.452   0.903   1.774  H24  FZV  61  
FZV  H25  H25  H  0  1  N  N  N  -16.980  -29.316   -8.572  -7.763   0.307  -1.049  H25  FZV  62  
FZV  H26  H26  H  0  1  N  N  N  -17.362  -28.608  -10.965  -9.525   1.947  -1.670  H26  FZV  63  
FZV  H27  H27  H  0  1  N  N  N  -19.631  -27.785  -11.650  -9.526   4.171  -0.612  H27  FZV  64  
FZV  H28  H28  H  0  1  N  N  N  -21.087  -28.318   -7.752  -6.163   3.223   1.627  H28  FZV  65  
FZV  H29  H29  H  0  1  N  N  N  -17.970  -34.546   -6.862   3.880  -2.115   1.602  H29  FZV  66  
FZV  H30  H30  H  0  1  N  N  N  -17.688  -35.890   -8.019   3.779  -3.030   0.079  H30  FZV  67  
FZV  H31  H31  H  0  1  N  N  N  -19.596  -32.948   -7.623   5.648  -0.490   1.961  H31  FZV  68  
FZV  H32  H32  H  0  1  N  N  N  -20.709  -31.629   -9.410   7.941   0.205   1.391  H32  FZV  69  
FZV  H33  H33  H  0  1  N  N  N  -20.075  -31.933  -11.794   8.965  -0.543  -0.719  H33  FZV  70  
FZV  H34  H34  H  0  1  N  N  N  -18.281  -33.566  -12.383   7.698  -1.986  -2.260  H34  FZV  71  
FZV  H35  H35  H  0  1  N  N  N  -17.133  -34.863  -10.577   5.407  -2.686  -1.687  H35  FZV  72  
FZV  H36  H36  H  0  1  N  N  N  -15.710  -35.420   -9.749   2.641   0.484   1.418  H36  FZV  73  
FZV  H37  H37  H  0  1  N  N  N  -16.707  -30.106   -7.228  -3.619  -0.654   0.968  H37  FZV  74  
#   #
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
FZV  C36  C35  DOUB  Y  N   1  
FZV  C36  C37  SING  Y  N   2  
FZV  C03  C02  SING  N  N   3  
FZV  C35  C34  SING  Y  N   4  
FZV  C28  C27  DOUB  Y  N   5  
FZV  C28  N29  SING  Y  N   6  
FZV  C37  C32  DOUB  Y  N   7  
FZV  C27  C26  SING  Y  N   8  
FZV  C04  C02  SING  N  N   9  
FZV  C02  C01  SING  N  N  10  
FZV  C02  O05  SING  N  N  11  
FZV  N29  C30  DOUB  Y  N  12  
FZV  C34  C33  DOUB  Y  N  13  
FZV  C32  C33  SING  Y  N  14  
FZV  C32  C31  SING  N  N  15  
FZV  O05  C06  SING  N  N  16  
FZV  N08  C06  SING  N  N  17  
FZV  N08  C09  SING  N  N  18  
FZV  C26  C25  DOUB  Y  N  19  
FZV  C06  O07  DOUB  N  N  20  
FZV  C30  C25  SING  Y  N  21  
FZV  C25  C24  SING  N  N  22  
FZV  C31  C09  SING  N  N  23  
FZV  C09  C10  SING  N  N  24  
FZV  C16  C15  DOUB  Y  N  25  
FZV  C16  C17  SING  Y  N  26  
FZV  C15  C14  SING  Y  N  27  
FZV  N22  C23  SING  N  N  28  
FZV  N22  C20  SING  N  N  29  
FZV  C24  C23  SING  N  N  30  
FZV  C10  S11  SING  N  N  31  
FZV  C12  C20  SING  N  N  32  
FZV  C12  S11  SING  N  N  33  
FZV  C12  C13  SING  N  N  34  
FZV  C20  O21  DOUB  N  N  35  
FZV  C17  C18  DOUB  Y  N  36  
FZV  C14  C13  SING  N  N  37  
FZV  C14  C19  DOUB  Y  N  38  
FZV  C18  C19  SING  Y  N  39  
FZV  C01  H1   SING  N  N  40  
FZV  C01  H2   SING  N  N  41  
FZV  C01  H3   SING  N  N  42  
FZV  C03  H4   SING  N  N  43  
FZV  C03  H5   SING  N  N  44  
FZV  C03  H6   SING  N  N  45  
FZV  C04  H7   SING  N  N  46  
FZV  C04  H8   SING  N  N  47  
FZV  C04  H9   SING  N  N  48  
FZV  C09  H10  SING  N  N  49  
FZV  C10  H11  SING  N  N  50  
FZV  C10  H12  SING  N  N  51  
FZV  C12  H13  SING  N  N  52  
FZV  C13  H14  SING  N  N  53  
FZV  C13  H15  SING  N  N  54  
FZV  C15  H16  SING  N  N  55  
FZV  C16  H17  SING  N  N  56  
FZV  C17  H18  SING  N  N  57  
FZV  C18  H19  SING  N  N  58  
FZV  C19  H20  SING  N  N  59  
FZV  C23  H21  SING  N  N  60  
FZV  C23  H22  SING  N  N  61  
FZV  C24  H23  SING  N  N  62  
FZV  C24  H24  SING  N  N  63  
FZV  C26  H25  SING  N  N  64  
FZV  C27  H26  SING  N  N  65  
FZV  C28  H27  SING  N  N  66  
FZV  C30  H28  SING  N  N  67  
FZV  C31  H29  SING  N  N  68  
FZV  C31  H30  SING  N  N  69  
FZV  C33  H31  SING  N  N  70  
FZV  C34  H32  SING  N  N  71  
FZV  C35  H33  SING  N  N  72  
FZV  C36  H34  SING  N  N  73  
FZV  C37  H35  SING  N  N  74  
FZV  N08  H36  SING  N  N  75  
FZV  N22  H37  SING  N  N  76  
#   #
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
FZV  SMILES            ACDLabs               12.01  "CC(OC(=O)NC(CSC(C(=O)NCCc1cccnc1)Cc2ccccc2)Cc3ccccc3)(C)C"  
FZV  InChI             InChI                 1.03   "InChI=1S/C30H37N3O3S/c1-30(2,3)36-29(35)33-26(19-23-11-6-4-7-12-23)22-37-27(20-24-13-8-5-9-14-24)28(34)32-18-16-25-15-10-17-31-21-25/h4-15,17,21,26-27H,16,18-20,22H2,1-3H3,(H,32,34)(H,33,35)/t26-,27+/m0/s1"  
FZV  InChIKey          InChI                 1.03   WMAJRQYZQMKYGY-RRPNLBNLSA-N  
FZV  SMILES_CANONICAL  CACTVS                3.385  "CC(C)(C)OC(=O)N[C@H](CS[C@H](Cc1ccccc1)C(=O)NCCc2cccnc2)Cc3ccccc3"  
FZV  SMILES            CACTVS                3.385  "CC(C)(C)OC(=O)N[CH](CS[CH](Cc1ccccc1)C(=O)NCCc2cccnc2)Cc3ccccc3"  
FZV  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.6  "CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)CS[C@H](Cc2ccccc2)C(=O)NCCc3cccnc3"  
FZV  SMILES            "OpenEye OEToolkits"  2.0.6  "CC(C)(C)OC(=O)NC(Cc1ccccc1)CSC(Cc2ccccc2)C(=O)NCCc3cccnc3"  
#   #
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
FZV  "SYSTEMATIC NAME"  ACDLabs               12.01  "tert-butyl [(2S)-1-{[(2R)-1-oxo-3-phenyl-1-{[2-(pyridin-3-yl)ethyl]amino}propan-2-yl]sulfanyl}-3-phenylpropan-2-yl]carbamate"  
FZV  "SYSTEMATIC NAME"  "OpenEye OEToolkits"  2.0.6  "~{tert}-butyl ~{N}-[(2~{S})-1-[(2~{R})-1-oxidanylidene-3-phenyl-1-(2-pyridin-3-ylethylamino)propan-2-yl]sulfanyl-3-phenyl-propan-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
FZV  "Create component"  2018-05-02  RCSB  
FZV  "Initial release"   2019-04-03  RCSB  
##
