data_UJE
#

_chem_comp.id                                   UJE
_chem_comp.name                                 "5-((3aS,4S,6aR)-2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl)-N-((S)-pyrrolidin-3-yl)pentanamide"
_chem_comp.type                                 non-polymer
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C14 H24 N4 O2 S"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        "5-[(3~{a}~{S},4~{S},6~{a}~{R})-2-oxidanylidene-1,3,3~{a},4,6,6~{a}-hexahydrothieno[3,4-d]imidazol-4-yl]-~{N}-[(3~{S})-pyrrolidin-3-yl]pentanamide"
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2021-02-23
_chem_comp.pdbx_modified_date                   2021-08-13
_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                       312.431
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    UJE
_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       7NLV
_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
UJE  O1   O1   O  0  1  N  N  N  -6.526   9.162  25.388  -3.096  -1.214   0.801  O1   UJE   1  
UJE  O2   O2   O  0  1  N  N  N  -2.971  14.684  18.642   4.961  -2.752  -0.740  O2   UJE   2  
UJE  C1   C1   C  0  1  N  N  N  -5.424   9.131  25.933  -3.212  -0.041   0.514  C1   UJE   3  
UJE  C2   C2   C  0  1  N  N  N  -4.600  10.392  26.069  -1.989   0.832   0.403  C2   UJE   4  
UJE  C3   C3   C  0  1  N  N  N  -4.708  11.281  24.862  -0.739  -0.000   0.697  C3   UJE   5  
UJE  C4   C4   C  0  1  N  N  N  -4.057  10.684  23.626   0.502   0.886   0.583  C4   UJE   6  
UJE  C5   C5   C  0  1  N  N  N  -4.273  11.480  22.337   1.752   0.054   0.877  C5   UJE   7  
UJE  C6   C6   C  0  1  N  N  S  -3.619  10.870  21.094   2.994   0.941   0.764  C6   UJE   8  
UJE  S1   S1   S  0  1  N  N  N  -1.804  11.039  21.151   3.244   1.493  -0.972  S1   UJE   9  
UJE  C7   C7   C  0  1  N  N  N  -1.785  10.443  19.446   5.065   1.693  -0.810  C7   UJE  10  
UJE  C8   C8   C  0  1  N  N  R  -2.922  11.160  18.705   5.446   0.555   0.158  C8   UJE  11  
UJE  N1   N1   N  0  1  N  N  N  -2.533  12.459  18.230   5.761  -0.655  -0.618  N1   UJE  12  
UJE  C9   C9   C  0  1  N  N  N  -3.133  13.466  18.890   4.924  -1.637  -0.256  C9   UJE  13  
UJE  N2   N2   N  0  1  N  N  N  -4.041  12.927  19.730   4.043  -1.279   0.688  N2   UJE  14  
UJE  C10  C10  C  0  1  N  N  S  -4.031  11.483  19.735   4.273   0.129   1.049  C10  UJE  15  
UJE  N3   N3   N  0  1  N  N  N  -4.918   7.994  26.432  -4.435   0.480   0.290  N3   UJE  16  
UJE  C11  C11  C  0  1  N  N  S  -5.728   6.802  26.569  -5.623  -0.371   0.393  C11  UJE  17  
UJE  C12  C12  C  0  1  N  N  N  -5.209   5.628  25.779  -6.880   0.492   0.649  C12  UJE  18  
UJE  C13  C13  C  0  1  N  N  N  -5.977   4.483  26.382  -7.481   0.659  -0.769  C13  UJE  19  
UJE  N4   N4   N  0  1  N  N  N  -6.285   4.878  27.761  -7.234  -0.663  -1.400  N4   UJE  20  
UJE  C14  C14  C  0  1  N  N  N  -5.772   6.241  27.983  -5.890  -1.081  -0.947  C14  UJE  21  
UJE  H1   H1   H  0  1  N  N  N  -3.545  10.111  26.208  -1.925   1.240  -0.606  H1   UJE  22  
UJE  H2   H2   H  0  1  N  N  N  -4.950  10.949  26.950  -2.059   1.649   1.121  H2   UJE  23  
UJE  H3   H3   H  0  1  N  N  N  -4.218  12.240  25.088  -0.804  -0.408   1.706  H3   UJE  24  
UJE  H4   H4   H  0  1  N  N  N  -5.773  11.454  24.648  -0.669  -0.817  -0.022  H4   UJE  25  
UJE  H5   H5   H  0  1  N  N  N  -4.468   9.674  23.477   0.567   1.294  -0.426  H5   UJE  26  
UJE  H6   H6   H  0  1  N  N  N  -2.974  10.616  23.809   0.433   1.703   1.302  H6   UJE  27  
UJE  H7   H7   H  0  1  N  N  N  -3.858  12.488  22.483   1.688  -0.354   1.886  H7   UJE  28  
UJE  H8   H8   H  0  1  N  N  N  -5.356  11.551  22.155   1.822  -0.763   0.159  H8   UJE  29  
UJE  H9   H9   H  0  1  N  N  N  -3.822   9.789  21.074   2.918   1.796   1.435  H9   UJE  30  
UJE  H10  H10  H  0  1  N  N  N  -1.948   9.355  19.425   5.556   1.560  -1.774  H10  UJE  31  
UJE  H11  H11  H  0  1  N  N  N  -0.820  10.679  18.975   5.311   2.665  -0.383  H11  UJE  32  
UJE  H12  H12  H  0  1  N  N  N  -3.319  10.526  17.899   6.298   0.850   0.770  H12  UJE  33  
UJE  H13  H13  H  0  1  N  N  N  -1.882  12.600  17.484   6.462  -0.730  -1.284  H13  UJE  34  
UJE  H14  H14  H  0  1  N  N  N  -4.660  13.474  20.294   3.364  -1.855   1.071  H14  UJE  35  
UJE  H15  H15  H  0  1  N  N  N  -4.993  11.066  19.404   4.549   0.208   2.100  H15  UJE  36  
UJE  H16  H16  H  0  1  N  N  N  -3.959   7.969  26.716  -4.528   1.418   0.061  H16  UJE  37  
UJE  H17  H17  H  0  1  N  N  N  -6.757   7.018  26.246  -5.496  -1.103   1.191  H17  UJE  38  
UJE  H18  H18  H  0  1  N  N  N  -4.125   5.500  25.918  -7.578  -0.028   1.305  H18  UJE  39  
UJE  H19  H19  H  0  1  N  N  N  -5.431   5.738  24.707  -6.604   1.461   1.067  H19  UJE  40  
UJE  H20  H20  H  0  1  N  N  N  -6.906   4.308  25.819  -8.550   0.864  -0.712  H20  UJE  41  
UJE  H21  H21  H  0  1  N  N  N  -5.366   3.568  26.375  -6.965   1.448  -1.316  H21  UJE  42  
UJE  H22  H22  H  0  1  N  N  N  -7.275   4.863  27.903  -7.934  -1.334  -1.121  H22  UJE  43  
UJE  H24  H24  H  0  1  N  N  N  -4.770   6.221  28.436  -5.141  -0.783  -1.681  H24  UJE  44  
UJE  H25  H25  H  0  1  N  N  N  -6.451   6.824  28.622  -5.865  -2.162  -0.806  H25  UJE  45  
#   #
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
UJE  N1   C8   SING  N  N   1  
UJE  N1   C9   SING  N  N   2  
UJE  O2   C9   DOUB  N  N   3  
UJE  C8   C7   SING  N  N   4  
UJE  C8   C10  SING  N  N   5  
UJE  C9   N2   SING  N  N   6  
UJE  C7   S1   SING  N  N   7  
UJE  N2   C10  SING  N  N   8  
UJE  C10  C6   SING  N  N   9  
UJE  C6   S1   SING  N  N  10  
UJE  C6   C5   SING  N  N  11  
UJE  C5   C4   SING  N  N  12  
UJE  C4   C3   SING  N  N  13  
UJE  C3   C2   SING  N  N  14  
UJE  O1   C1   DOUB  N  N  15  
UJE  C12  C13  SING  N  N  16  
UJE  C12  C11  SING  N  N  17  
UJE  C1   C2   SING  N  N  18  
UJE  C1   N3   SING  N  N  19  
UJE  C13  N4   SING  N  N  20  
UJE  N3   C11  SING  N  N  21  
UJE  C11  C14  SING  N  N  22  
UJE  N4   C14  SING  N  N  23  
UJE  C2   H1   SING  N  N  24  
UJE  C2   H2   SING  N  N  25  
UJE  C3   H3   SING  N  N  26  
UJE  C3   H4   SING  N  N  27  
UJE  C4   H5   SING  N  N  28  
UJE  C4   H6   SING  N  N  29  
UJE  C5   H7   SING  N  N  30  
UJE  C5   H8   SING  N  N  31  
UJE  C6   H9   SING  N  N  32  
UJE  C7   H10  SING  N  N  33  
UJE  C7   H11  SING  N  N  34  
UJE  C8   H12  SING  N  N  35  
UJE  N1   H13  SING  N  N  36  
UJE  N2   H14  SING  N  N  37  
UJE  C10  H15  SING  N  N  38  
UJE  N3   H16  SING  N  N  39  
UJE  C11  H17  SING  N  N  40  
UJE  C12  H18  SING  N  N  41  
UJE  C12  H19  SING  N  N  42  
UJE  C13  H20  SING  N  N  43  
UJE  C13  H21  SING  N  N  44  
UJE  N4   H22  SING  N  N  45  
UJE  C14  H24  SING  N  N  46  
UJE  C14  H25  SING  N  N  47  
#   #
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
UJE  InChI             InChI                 1.03   "InChI=1S/C14H24N4O2S/c19-12(16-9-5-6-15-7-9)4-2-1-3-11-13-10(8-21-11)17-14(20)18-13/h9-11,13,15H,1-8H2,(H,16,19)(H2,17,18,20)/t9-,10-,11-,13-/m0/s1"  
UJE  InChIKey          InChI                 1.03   QSMYOZNFIUDGEL-ZPFDUUQYSA-N  
UJE  SMILES_CANONICAL  CACTVS                3.385  "O=C(CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12)N[C@H]3CCNC3"  
UJE  SMILES            CACTVS                3.385  "O=C(CCCC[CH]1SC[CH]2NC(=O)N[CH]12)N[CH]3CCNC3"  
UJE  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.7  "C1CNC[C@H]1NC(=O)CCCC[C@H]2[C@@H]3[C@H](CS2)NC(=O)N3"  
UJE  SMILES            "OpenEye OEToolkits"  2.0.7  "C1CNCC1NC(=O)CCCCC2C3C(CS2)NC(=O)N3"  
#
_pdbx_chem_comp_identifier.comp_id          UJE
_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       "5-[(3~{a}~{S},4~{S},6~{a}~{R})-2-oxidanylidene-1,3,3~{a},4,6,6~{a}-hexahydrothieno[3,4-d]imidazol-4-yl]-~{N}-[(3~{S})-pyrrolidin-3-yl]pentanamide"
#
_pdbx_chem_comp_synonyms.ordinal     1
_pdbx_chem_comp_synonyms.comp_id     UJE
_pdbx_chem_comp_synonyms.name        "5-[(3~{a}~{S},4~{S},6~{a}~{R})-2-oxidanylidene-1,3,3~{a},4,6,6~{a}-hexahydrothieno[3,4-d]imidazol-4-yl]-~{N}-[(3~{S})-pyrrolidin-3-yl]pentanamide"
_pdbx_chem_comp_synonyms.provenance  PDB
_pdbx_chem_comp_synonyms.type        ?
#   #
loop_
_pdbx_chem_comp_audit.comp_id
_pdbx_chem_comp_audit.action_type
_pdbx_chem_comp_audit.date
_pdbx_chem_comp_audit.processing_site
UJE  "Create component"  2021-02-23  PDBE  
UJE  "Initial release"   2021-08-18  RCSB  
##
