data_X7P
#

_chem_comp.id                                   X7P
_chem_comp.name                                 "tert-butyl [(2R)-1-{[(2S)-1-oxo-3-phenyl-1-{[3-(pyridin-3-yl)propyl]amino}propan-2-yl]sulfanyl}-3-phenylpropan-2-yl]carbamate"
_chem_comp.type                                 non-polymer
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C31 H39 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                    2020-12-01
_chem_comp.pdbx_modified_date                   2021-01-15
_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                       533.725
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    X7P
_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       7KVI
_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
X7P  C10  C1   C  0  1  N  N  N  -14.907  -36.302   -7.684    1.897   1.426   0.269  C10  X7P   1  
X7P  C02  C2   C  0  1  N  N  N  -11.164  -36.844  -12.120    5.837  -3.116  -0.008  C02  X7P   2  
X7P  C03  C3   C  0  1  N  N  N   -9.964  -37.799  -11.998    7.146  -2.396   0.321  C03  X7P   3  
X7P  C04  C4   C  0  1  N  N  N  -12.404  -37.612  -12.577    5.680  -3.220  -1.526  C04  X7P   4  
X7P  C06  C5   C  0  1  N  N  N  -12.488  -35.481  -10.481    4.557  -1.105   0.110  C06  X7P   5  
X7P  C09  C6   C  0  1  N  N  R  -14.399  -35.240   -8.797    3.363   1.019   0.111  C09  X7P   6  
X7P  C12  C7   C  0  1  N  N  S  -17.471  -34.504   -7.236   -0.828   0.845  -0.277  C12  X7P   7  
X7P  C13  C8   C  0  1  N  N  N  -18.876  -34.623   -7.895   -1.084   2.240  -0.852  C13  X7P   8  
X7P  C01  C9   C  0  1  N  N  N  -10.835  -35.855  -13.265    5.861  -4.521   0.599  C01  X7P   9  
X7P  C14  C10  C  0  1  Y  N  N  -18.936  -34.128   -9.328   -2.423   2.742  -0.377  C14  X7P  10  
X7P  C15  C11  C  0  1  Y  N  N  -19.529  -32.910   -9.695   -2.535   3.345   0.861  C15  X7P  11  
X7P  C16  C12  C  0  1  Y  N  N  -19.550  -32.477  -11.024   -3.764   3.805   1.297  C16  X7P  12  
X7P  C17  C13  C  0  1  Y  N  N  -18.969  -33.241  -12.030   -4.880   3.661   0.494  C17  X7P  13  
X7P  C18  C14  C  0  1  Y  N  N  -18.368  -34.443  -11.683   -4.768   3.057  -0.744  C18  X7P  14  
X7P  C19  C15  C  0  1  Y  N  N  -18.355  -34.864  -10.355   -3.538   2.603  -1.182  C19  X7P  15  
X7P  C20  C16  C  0  1  N  N  N  -17.436  -33.758   -5.877   -1.827  -0.126  -0.853  C20  X7P  16  
X7P  C23  C17  C  0  1  N  N  N  -17.464  -31.477   -7.004   -4.047  -1.128  -0.910  C23  X7P  17  
X7P  C24  C18  C  0  1  N  N  N  -17.790  -29.996   -6.665   -5.378  -0.992  -0.166  C24  X7P  18  
X7P  C25  C19  C  0  1  N  N  N  -19.180  -29.544   -7.167   -6.391  -1.978  -0.750  C25  X7P  19  
X7P  C26  C20  C  0  1  Y  N  N  -19.308  -29.258   -8.659   -7.702  -1.844  -0.018  C26  X7P  20  
X7P  C27  C21  C  0  1  Y  N  N  -20.571  -29.018   -9.235   -8.663  -0.955  -0.460  C27  X7P  21  
X7P  C29  C22  C  0  1  Y  N  N  -19.741  -28.715  -11.378  -10.090  -1.546   1.250  C29  X7P  22  
X7P  C30  C23  C  0  1  Y  N  N  -18.439  -28.939  -10.919   -9.179  -2.459   1.747  C30  X7P  23  
X7P  C31  C24  C  0  1  Y  N  N  -18.236  -29.206   -9.559   -7.960  -2.615   1.105  C31  X7P  24  
X7P  C32  C25  C  0  1  N  N  N  -14.463  -33.688   -8.401    4.245   1.959   0.935  C32  X7P  25  
X7P  C33  C26  C  0  1  Y  N  N  -14.231  -33.157   -6.973    5.695   1.636   0.684  C33  X7P  26  
X7P  C34  C27  C  0  1  Y  N  N  -14.132  -33.925   -5.799    6.342   0.703   1.473  C34  X7P  27  
X7P  C35  C28  C  0  1  Y  N  N  -13.929  -33.347   -4.547    7.673   0.407   1.243  C35  X7P  28  
X7P  C36  C29  C  0  1  Y  N  N  -13.813  -31.971   -4.420    8.356   1.043   0.223  C36  X7P  29  
X7P  C37  C30  C  0  1  Y  N  N  -13.903  -31.189   -5.557    7.709   1.975  -0.566  C37  X7P  30  
X7P  C38  C31  C  0  1  Y  N  N  -14.106  -31.782   -6.799    6.377   2.268  -0.339  C38  X7P  31  
X7P  N08  N1   N  0  1  N  N  N  -13.033  -35.641   -9.200    3.541  -0.357   0.583  N08  X7P  32  
X7P  N22  N2   N  0  1  N  N  N  -17.434  -32.368   -5.815   -3.076  -0.184  -0.351  N22  X7P  33  
X7P  N28  N3   N  0  1  Y  N  N  -20.802  -28.755  -10.540   -9.812  -0.832   0.176  N28  X7P  34  
X7P  O05  O1   O  0  1  N  N  N  -11.363  -36.210  -10.838    4.721  -2.369   0.544  O05  X7P  35  
X7P  O07  O2   O  0  1  N  N  N  -12.751  -34.494  -11.175    5.326  -0.639  -0.707  O07  X7P  36  
X7P  O21  O3   O  0  1  N  N  N  -17.410  -34.388   -4.803   -1.507  -0.854  -1.768  O21  X7P  37  
X7P  S11  S1   S  0  1  N  N  N  -16.673  -36.206   -7.012    0.851   0.311  -0.708  S11  X7P  38  
X7P  H1   H1   H  0  1  N  N  N  -14.790  -37.303   -8.125    1.613   1.363   1.319  H1   X7P  39  
X7P  H2   H2   H  0  1  N  N  N  -14.234  -36.201   -6.820    1.764   2.449  -0.082  H2   X7P  40  
X7P  H3   H3   H  0  1  N  N  N  -10.152  -38.524  -11.193    7.258  -2.322   1.403  H3   X7P  41  
X7P  H4   H4   H  0  1  N  N  N   -9.824  -38.335  -12.948    7.983  -2.957  -0.094  H4   X7P  42  
X7P  H5   H5   H  0  1  N  N  N   -9.057  -37.221  -11.766    7.129  -1.396  -0.112  H5   X7P  43  
X7P  H6   H6   H  0  1  N  N  N  -12.693  -38.337  -11.802    6.517  -3.781  -1.941  H6   X7P  44  
X7P  H7   H7   H  0  1  N  N  N  -13.231  -36.906  -12.745    4.747  -3.733  -1.761  H7   X7P  45  
X7P  H8   H8   H  0  1  N  N  N  -12.181  -38.145  -13.513    5.662  -2.220  -1.959  H8   X7P  46  
X7P  H9   H9   H  0  1  N  N  N  -15.059  -35.367   -9.668    3.647   1.082  -0.939  H9   X7P  47  
X7P  H10  H10  H  0  1  N  N  N  -16.809  -33.973   -7.936   -0.933   0.874   0.807  H10  X7P  48  
X7P  H11  H11  H  0  1  N  N  N  -19.588  -34.035   -7.297   -0.301   2.920  -0.516  H11  X7P  49  
X7P  H12  H12  H  0  1  N  N  N  -19.174  -35.682   -7.883   -1.079   2.191  -1.941  H12  X7P  50  
X7P  H13  H13  H  0  1  N  N  N   -9.945  -35.266  -12.997    5.973  -4.447   1.681  H13  X7P  51  
X7P  H14  H14  H  0  1  N  N  N  -10.638  -36.417  -14.190    4.928  -5.034   0.364  H14  X7P  52  
X7P  H15  H15  H  0  1  N  N  N  -11.688  -35.179  -13.422    6.698  -5.082   0.184  H15  X7P  53  
X7P  H16  H16  H  0  1  N  N  N  -19.980  -32.292   -8.932   -1.663   3.458   1.488  H16  X7P  54  
X7P  H17  H17  H  0  1  N  N  N  -20.023  -31.538  -11.272   -3.852   4.277   2.264  H17  X7P  55  
X7P  H18  H18  H  0  1  N  N  N  -18.985  -32.907  -13.057   -5.841   4.016   0.837  H18  X7P  56  
X7P  H19  H19  H  0  1  N  N  N  -17.909  -35.054  -12.446   -5.640   2.945  -1.371  H19  X7P  57  
X7P  H20  H20  H  0  1  N  N  N  -17.874  -35.800  -10.113   -3.450   2.131  -2.150  H20  X7P  58  
X7P  H21  H21  H  0  1  N  N  N  -18.230  -31.851   -7.699   -3.671  -2.145  -0.799  H21  X7P  59  
X7P  H22  H22  H  0  1  N  N  N  -16.478  -31.513   -7.490   -4.199  -0.910  -1.967  H22  X7P  60  
X7P  H23  H23  H  0  1  N  N  N  -17.026  -29.355   -7.130   -5.227  -1.210   0.891  H23  X7P  61  
X7P  H24  H24  H  0  1  N  N  N  -17.757  -29.873   -5.572   -5.754   0.025  -0.277  H24  X7P  62  
X7P  H25  H25  H  0  1  N  N  N  -19.447  -28.624   -6.627   -6.543  -1.760  -1.808  H25  X7P  63  
X7P  H26  H26  H  0  1  N  N  N  -19.899  -30.338   -6.917   -6.015  -2.995  -0.639  H26  X7P  64  
X7P  H27  H27  H  0  1  N  N  N  -21.427  -29.047   -8.578   -8.471  -0.353  -1.336  H27  X7P  65  
X7P  H28  H28  H  0  1  N  N  N  -19.903  -28.505  -12.425  -11.041  -1.418   1.744  H28  X7P  66  
X7P  H29  H29  H  0  1  N  N  N  -17.603  -28.907  -11.602   -9.413  -3.040   2.626  H29  X7P  67  
X7P  H30  H30  H  0  1  N  N  N  -17.233  -29.375   -9.197   -7.229  -3.321   1.471  H30  X7P  68  
X7P  H31  H31  H  0  1  N  N  N  -13.714  -33.187   -9.032    4.047   2.990   0.645  H31  X7P  69  
X7P  H32  H32  H  0  1  N  N  N  -15.469  -33.348   -8.687    4.022   1.831   1.995  H32  X7P  70  
X7P  H33  H33  H  0  1  N  N  N  -14.216  -34.999   -5.870    5.809   0.207   2.270  H33  X7P  71  
X7P  H34  H34  H  0  1  N  N  N  -13.862  -33.975   -3.671    8.179  -0.321   1.860  H34  X7P  72  
X7P  H35  H35  H  0  1  N  N  N  -13.655  -31.519   -3.452    9.396   0.812   0.043  H35  X7P  73  
X7P  H36  H36  H  0  1  N  N  N  -13.815  -30.115   -5.481    8.243   2.472  -1.363  H36  X7P  74  
X7P  H37  H37  H  0  1  N  N  N  -14.170  -31.145   -7.669    5.870   2.993  -0.958  H37  X7P  75  
X7P  H38  H38  H  0  1  N  N  N  -12.452  -36.060   -8.502    2.928  -0.729   1.236  H38  X7P  76  
X7P  H39  H39  H  0  1  N  N  N  -17.411  -31.941   -4.911   -3.333   0.399   0.381  H39  X7P  77  
#   #
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
X7P  C01  C02  SING  N  N   1  
X7P  C04  C02  SING  N  N   2  
X7P  C02  C03  SING  N  N   3  
X7P  C02  O05  SING  N  N   4  
X7P  C17  C18  DOUB  Y  N   5  
X7P  C17  C16  SING  Y  N   6  
X7P  C18  C19  SING  Y  N   7  
X7P  C29  C30  DOUB  Y  N   8  
X7P  C29  N28  SING  Y  N   9  
X7P  O07  C06  DOUB  N  N  10  
X7P  C16  C15  DOUB  Y  N  11  
X7P  C30  C31  SING  Y  N  12  
X7P  O05  C06  SING  N  N  13  
X7P  N28  C27  DOUB  Y  N  14  
X7P  C06  N08  SING  N  N  15  
X7P  C19  C14  DOUB  Y  N  16  
X7P  C15  C14  SING  Y  N  17  
X7P  C31  C26  DOUB  Y  N  18  
X7P  C14  C13  SING  N  N  19  
X7P  C27  C26  SING  Y  N  20  
X7P  N08  C09  SING  N  N  21  
X7P  C09  C32  SING  N  N  22  
X7P  C09  C10  SING  N  N  23  
X7P  C26  C25  SING  N  N  24  
X7P  C32  C33  SING  N  N  25  
X7P  C13  C12  SING  N  N  26  
X7P  C10  S11  SING  N  N  27  
X7P  C12  S11  SING  N  N  28  
X7P  C12  C20  SING  N  N  29  
X7P  C25  C24  SING  N  N  30  
X7P  C23  C24  SING  N  N  31  
X7P  C23  N22  SING  N  N  32  
X7P  C33  C38  DOUB  Y  N  33  
X7P  C33  C34  SING  Y  N  34  
X7P  C38  C37  SING  Y  N  35  
X7P  C20  N22  SING  N  N  36  
X7P  C20  O21  DOUB  N  N  37  
X7P  C34  C35  DOUB  Y  N  38  
X7P  C37  C36  DOUB  Y  N  39  
X7P  C35  C36  SING  Y  N  40  
X7P  C10  H1   SING  N  N  41  
X7P  C10  H2   SING  N  N  42  
X7P  C03  H3   SING  N  N  43  
X7P  C03  H4   SING  N  N  44  
X7P  C03  H5   SING  N  N  45  
X7P  C04  H6   SING  N  N  46  
X7P  C04  H7   SING  N  N  47  
X7P  C04  H8   SING  N  N  48  
X7P  C09  H9   SING  N  N  49  
X7P  C12  H10  SING  N  N  50  
X7P  C13  H11  SING  N  N  51  
X7P  C13  H12  SING  N  N  52  
X7P  C01  H13  SING  N  N  53  
X7P  C01  H14  SING  N  N  54  
X7P  C01  H15  SING  N  N  55  
X7P  C15  H16  SING  N  N  56  
X7P  C16  H17  SING  N  N  57  
X7P  C17  H18  SING  N  N  58  
X7P  C18  H19  SING  N  N  59  
X7P  C19  H20  SING  N  N  60  
X7P  C23  H21  SING  N  N  61  
X7P  C23  H22  SING  N  N  62  
X7P  C24  H23  SING  N  N  63  
X7P  C24  H24  SING  N  N  64  
X7P  C25  H25  SING  N  N  65  
X7P  C25  H26  SING  N  N  66  
X7P  C27  H27  SING  N  N  67  
X7P  C29  H28  SING  N  N  68  
X7P  C30  H29  SING  N  N  69  
X7P  C31  H30  SING  N  N  70  
X7P  C32  H31  SING  N  N  71  
X7P  C32  H32  SING  N  N  72  
X7P  C34  H33  SING  N  N  73  
X7P  C35  H34  SING  N  N  74  
X7P  C36  H35  SING  N  N  75  
X7P  C37  H36  SING  N  N  76  
X7P  C38  H37  SING  N  N  77  
X7P  N08  H38  SING  N  N  78  
X7P  N22  H39  SING  N  N  79  
#   #
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
X7P  SMILES            ACDLabs               12.01  "C(SC(C(NCCCc1cnccc1)=O)Cc2ccccc2)C(Cc3ccccc3)NC(OC(C)(C)C)=O"  
X7P  InChI             InChI                 1.03   "InChI=1S/C31H39N3O3S/c1-31(2,3)37-30(36)34-27(20-24-12-6-4-7-13-24)23-38-28(21-25-14-8-5-9-15-25)29(35)33-19-11-17-26-16-10-18-32-22-26/h4-10,12-16,18,22,27-28H,11,17,19-21,23H2,1-3H3,(H,33,35)(H,34,36)/t27-,28+/m1/s1"  
X7P  InChIKey          InChI                 1.03   BOLACONGUVQQHM-IZLXSDGUSA-N  
X7P  SMILES_CANONICAL  CACTVS                3.385  "CC(C)(C)OC(=O)N[C@@H](CS[C@@H](Cc1ccccc1)C(=O)NCCCc2cccnc2)Cc3ccccc3"  
X7P  SMILES            CACTVS                3.385  "CC(C)(C)OC(=O)N[CH](CS[CH](Cc1ccccc1)C(=O)NCCCc2cccnc2)Cc3ccccc3"  
X7P  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.7  "CC(C)(C)OC(=O)N[C@H](Cc1ccccc1)CS[C@@H](Cc2ccccc2)C(=O)NCCCc3cccnc3"  
X7P  SMILES            "OpenEye OEToolkits"  2.0.7  "CC(C)(C)OC(=O)NC(Cc1ccccc1)CSC(Cc2ccccc2)C(=O)NCCCc3cccnc3"  
#   #
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
X7P  "SYSTEMATIC NAME"  ACDLabs               12.01  "tert-butyl [(2R)-1-{[(2S)-1-oxo-3-phenyl-1-{[3-(pyridin-3-yl)propyl]amino}propan-2-yl]sulfanyl}-3-phenylpropan-2-yl]carbamate"  
X7P  "SYSTEMATIC NAME"  "OpenEye OEToolkits"  2.0.7  "~{tert}-butyl ~{N}-[(2~{R})-1-[(2~{S})-1-oxidanylidene-3-phenyl-1-(3-pyridin-3-ylpropylamino)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
X7P  "Create component"  2020-12-01  RCSB  
X7P  "Initial release"   2021-01-20  RCSB  
##
