data_VJE
#

_chem_comp.id                                   VJE
_chem_comp.name                                 "2-(2-chlorophenyl)sulfanyl-~{N}-[(4-cyanophenyl)methyl]-~{N}-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]ethanamide"
_chem_comp.type                                 non-polymer
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C20 H17 Cl N4 O2 S"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        ?
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2021-05-19
_chem_comp.pdbx_modified_date                   2021-10-08
_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                       412.893
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    VJE
_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       7OJQ
_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
VJE  C15  C1   C   0  1  N  N  N  -51.605   7.567  11.608   5.978   3.418  -0.972  C15  VJE   1  
VJE  C26  C2   C   0  1  Y  N  N  -45.929   8.370  16.118  -4.676  -0.058  -2.223  C26  VJE   2  
VJE  C25  C3   C   0  1  Y  N  N  -44.964   7.590  16.740  -5.829   0.653  -1.946  C25  VJE   3  
VJE  C11  C4   C   0  1  Y  N  N  -52.664   8.993  13.225   4.226   2.680   0.576  C11  VJE   4  
VJE  C13  C5   C   0  1  Y  N  N  -50.382   8.337  13.571   5.202   1.093  -0.960  C13  VJE   5  
VJE  C10  C6   C   0  1  Y  N  N  -52.632   9.725  14.390   3.412   1.685   1.076  C10  VJE   6  
VJE  C14  C7   C   0  1  Y  N  N  -50.362   9.067  14.739   4.389   0.105  -0.444  C14  VJE   7  
VJE  C27  C8   C   0  1  Y  N  N  -46.634   9.308  16.847  -3.567   0.077  -1.411  C27  VJE   8  
VJE  C24  C9   C   0  1  Y  N  N  -44.690   7.775  18.086  -5.877   1.503  -0.855  C24  VJE   9  
VJE  C12  C10  C   0  1  Y  N  N  -51.543   8.301  12.822   5.129   2.390  -0.448  C12  VJE  10  
VJE  C9   C11  C   0  1  Y  N  N  -51.488   9.762  15.151   3.492   0.401   0.567  C9   VJE  11  
VJE  C21  C12  C   0  1  Y  N  N  -46.390   9.481  18.197  -3.610   0.929  -0.315  C21  VJE  12  
VJE  C22  C13  C   0  1  Y  N  N  -45.388   8.728  18.788  -4.771   1.644  -0.039  C22  VJE  13  
VJE  C2   C14  C   0  1  Y  N  N  -48.025  11.486  13.374   0.642  -4.986   0.213  C2   VJE  14  
VJE  C5   C15  C   0  1  Y  N  N  -49.418  12.222  14.729   0.739  -2.934  -0.426  C5   VJE  15  
VJE  C17  C16  C   0  1  N  N  N  -49.454  10.785  17.688   0.299   0.033   0.742  C17  VJE  16  
VJE  C1   C17  C   0  1  N  N  N  -46.767  10.875  12.910   1.015  -6.373   0.668  C1   VJE  17  
VJE  C8   C18  C   0  1  N  N  N  -51.509  10.586  16.398   2.599  -0.681   1.118  C8   VJE  18  
VJE  C6   C19  C   0  1  N  N  N  -49.996  12.544  16.035   1.240  -1.572  -0.832  C6   VJE  19  
VJE  C19  C20  C   0  1  N  N  N  -48.214  11.573  17.998  -0.986  -0.006  -0.044  C19  VJE  20  
VJE  N16  N1   N   0  1  N  N  N  -51.666   6.991  10.603   6.651   4.234  -1.387  N16  VJE  21  
VJE  N3   N2   N   0  1  Y  N  N  -49.067  11.869  12.656  -0.565  -4.536   0.022  N3   VJE  22  
VJE  N4   N3   N   0  1  Y  N  N  -49.989  12.344  13.555  -0.507  -3.308  -0.360  N4   VJE  23  
VJE  N7   N4   N   0  1  N  N  N  -50.239  11.250  16.648   1.349  -0.718   0.354  N7   VJE  24  
VJE  O18  O1   O   0  1  N  N  N  -49.708   9.791  18.340   0.389   0.740   1.723  O18  VJE  25  
VJE  O28  O2   O   0  1  Y  N  N  -48.159  11.684  14.718   1.494  -3.985  -0.065  O28  VJE  26  
VJE  S20  S1   S   0  1  N  N  N  -47.225  10.662  19.231  -2.197   1.105   0.724  S20  VJE  27  
VJE  CL1  CL1  CL  0  0  N  N  N  -45.079   8.992  20.469  -4.831   2.711   1.329  CL1  VJE  28  
VJE  H1   H1   H   0  1  N  N  N  -46.129   8.244  15.064  -4.644  -0.724  -3.072  H1   VJE  29  
VJE  H2   H2   H   0  1  N  N  N  -44.428   6.841  16.176  -6.695   0.545  -2.582  H2   VJE  30  
VJE  H3   H3   H   0  1  N  N  N  -53.564   8.961  12.629   4.162   3.682   0.974  H3   VJE  31  
VJE  H4   H4   H   0  1  N  N  N  -49.503   7.801  13.245   5.901   0.860  -1.749  H4   VJE  32  
VJE  H5   H5   H   0  1  N  N  N  -53.508  10.272  14.707   2.710   1.909   1.866  H5   VJE  33  
VJE  H6   H6   H   0  1  N  N  N  -49.463   9.098  15.337   4.452  -0.901  -0.831  H6   VJE  34  
VJE  H7   H7   H   0  1  N  N  N  -47.383   9.912  16.358  -2.667  -0.479  -1.628  H7   VJE  35  
VJE  H8   H8   H   0  1  N  N  N  -43.937   7.177  18.577  -6.779   2.057  -0.642  H8   VJE  36  
VJE  H9   H9   H   0  1  N  N  N  -46.794  10.765  11.816   1.061  -6.398   1.757  H9   VJE  37  
VJE  H10  H10  H   0  1  N  N  N  -45.921  11.518  13.193   0.265  -7.084   0.320  H10  VJE  38  
VJE  H11  H11  H   0  1  N  N  N  -46.647   9.885  13.375   1.988  -6.642   0.258  H11  VJE  39  
VJE  H12  H12  H   0  1  N  N  N  -52.294  11.351  16.303   3.103  -1.644   1.037  H12  VJE  40  
VJE  H13  H13  H   0  1  N  N  N  -51.738   9.930  17.251   2.378  -0.472   2.165  H13  VJE  41  
VJE  H14  H14  H   0  1  N  N  N  -49.291  13.135  16.638   2.220  -1.671  -1.299  H14  VJE  42  
VJE  H15  H15  H   0  1  N  N  N  -50.936  13.103  15.918   0.543  -1.124  -1.539  H15  VJE  43  
VJE  H16  H16  H   0  1  N  N  N  -47.624  11.709  17.080  -0.796   0.316  -1.068  H16  VJE  44  
VJE  H17  H17  H   0  1  N  N  N  -48.494  12.557  18.403  -1.378  -1.023  -0.050  H17  VJE  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
VJE  N16  C15  TRIP  N  N   1  
VJE  C15  C12  SING  N  N   2  
VJE  N3   C2   DOUB  Y  N   3  
VJE  N3   N4   SING  Y  N   4  
VJE  C12  C11  DOUB  Y  N   5  
VJE  C12  C13  SING  Y  N   6  
VJE  C1   C2   SING  N  N   7  
VJE  C11  C10  SING  Y  N   8  
VJE  C2   O28  SING  Y  N   9  
VJE  N4   C5   DOUB  Y  N  10  
VJE  C13  C14  DOUB  Y  N  11  
VJE  C10  C9   DOUB  Y  N  12  
VJE  O28  C5   SING  Y  N  13  
VJE  C5   C6   SING  N  N  14  
VJE  C14  C9   SING  Y  N  15  
VJE  C9   C8   SING  N  N  16  
VJE  C6   N7   SING  N  N  17  
VJE  C26  C25  DOUB  Y  N  18  
VJE  C26  C27  SING  Y  N  19  
VJE  C8   N7   SING  N  N  20  
VJE  N7   C17  SING  N  N  21  
VJE  C25  C24  SING  Y  N  22  
VJE  C27  C21  DOUB  Y  N  23  
VJE  C17  C19  SING  N  N  24  
VJE  C17  O18  DOUB  N  N  25  
VJE  C19  S20  SING  N  N  26  
VJE  C24  C22  DOUB  Y  N  27  
VJE  C21  C22  SING  Y  N  28  
VJE  C21  S20  SING  N  N  29  
VJE  C22  CL1  SING  N  N  30  
VJE  C26  H1   SING  N  N  31  
VJE  C25  H2   SING  N  N  32  
VJE  C11  H3   SING  N  N  33  
VJE  C13  H4   SING  N  N  34  
VJE  C10  H5   SING  N  N  35  
VJE  C14  H6   SING  N  N  36  
VJE  C27  H7   SING  N  N  37  
VJE  C24  H8   SING  N  N  38  
VJE  C1   H9   SING  N  N  39  
VJE  C1   H10  SING  N  N  40  
VJE  C1   H11  SING  N  N  41  
VJE  C8   H12  SING  N  N  42  
VJE  C8   H13  SING  N  N  43  
VJE  C6   H14  SING  N  N  44  
VJE  C6   H15  SING  N  N  45  
VJE  C19  H16  SING  N  N  46  
VJE  C19  H17  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
VJE  InChI             InChI                 1.03   "InChI=1S/C20H17ClN4O2S/c1-14-23-24-19(27-14)12-25(11-16-8-6-15(10-22)7-9-16)20(26)13-28-18-5-3-2-4-17(18)21/h2-9H,11-13H2,1H3"  
VJE  InChIKey          InChI                 1.03   ZOCHVZHQWHVDHH-UHFFFAOYSA-N  
VJE  SMILES_CANONICAL  CACTVS                3.385  "Cc1oc(CN(Cc2ccc(cc2)C#N)C(=O)CSc3ccccc3Cl)nn1"  
VJE  SMILES            CACTVS                3.385  "Cc1oc(CN(Cc2ccc(cc2)C#N)C(=O)CSc3ccccc3Cl)nn1"  
VJE  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.7  "Cc1nnc(o1)CN(Cc2ccc(cc2)C#N)C(=O)CSc3ccccc3Cl"  
VJE  SMILES            "OpenEye OEToolkits"  2.0.7  "Cc1nnc(o1)CN(Cc2ccc(cc2)C#N)C(=O)CSc3ccccc3Cl"  
#
_pdbx_chem_comp_identifier.comp_id          VJE
_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-(2-chlorophenyl)sulfanyl-~{N}-[(4-cyanophenyl)methyl]-~{N}-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]ethanamide"
#   #
loop_
_pdbx_chem_comp_audit.comp_id
_pdbx_chem_comp_audit.action_type
_pdbx_chem_comp_audit.date
_pdbx_chem_comp_audit.processing_site
VJE  "Create component"  2021-05-19  PDBE  
VJE  "Initial release"   2021-10-13  RCSB  
##
