data_VJN
#

_chem_comp.id                                   VJN
_chem_comp.name                                 "8-propan-2-yloxy-4~{H}-thieno[2,3-c]isoquinolin-5-one"
_chem_comp.type                                 non-polymer
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C14 H13 N O2 S"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        ?
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2021-05-20
_chem_comp.pdbx_modified_date                   2021-12-03
_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                       259.324
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    VJN
_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       7OLJ
_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
VJN  C4   C1   C  0  1  Y  N  N  -40.732  -14.465  15.431  -2.201   0.793  -0.018  C4   VJN   1  
VJN  C14  C2   C  0  1  Y  N  N  -40.616  -14.097  14.105  -1.201  -0.165  -0.038  C14  VJN   2  
VJN  C5   C3   C  0  1  Y  N  N  -39.953  -13.837  16.430  -1.882   2.150   0.012  C5   VJN   3  
VJN  C6   C4   C  0  1  Y  N  N  -39.053  -12.875  16.094  -0.580   2.562   0.028  C6   VJN   4  
VJN  C11  C5   C  0  1  Y  N  N  -40.174  -13.078  11.167   1.155  -2.200  -0.070  C11  VJN   5  
VJN  C7   C6   C  0  1  Y  N  N  -38.905  -12.472  14.747   0.445   1.614   0.014  C7   VJN   6  
VJN  C8   C7   C  0  1  N  N  N  -37.935  -11.449  14.381   1.857   2.007   0.029  C8   VJN   7  
VJN  C9   C8   C  0  1  Y  N  N  -38.584  -11.670  12.089   2.530  -0.293  -0.015  C9   VJN   8  
VJN  C10  C9   C  0  1  Y  N  N  -39.750  -12.376  10.065   2.322  -2.816  -0.092  C10  VJN   9  
VJN  C12  C10  C  0  1  Y  N  N  -39.512  -12.663  12.384   1.231  -0.751  -0.041  C12  VJN  10  
VJN  C13  C11  C  0  1  Y  N  N  -39.687  -13.098  13.734   0.129   0.241  -0.022  C13  VJN  11  
VJN  N1   N1   N  0  1  N  N  N  -37.835  -11.084  13.059   2.811   1.064   0.015  N1   VJN  12  
VJN  C3   C12  C  0  1  N  N  N  -41.507  -17.327  14.443  -3.695  -1.670   1.186  C3   VJN  13  
VJN  C1   C13  C  0  1  N  N  N  -43.583  -16.718  15.753  -5.159  -1.186  -0.780  C1   VJN  14  
VJN  C2   C14  C  0  1  N  N  N  -42.395  -16.221  14.971  -3.764  -0.989  -0.183  C2   VJN  15  
VJN  O1   O1   O  0  1  N  N  N  -41.615  -15.409  15.887  -3.503   0.408  -0.033  O1   VJN  16  
VJN  O2   O2   O  0  1  N  N  N  -37.214  -10.901  15.205   2.163   3.186   0.055  O2   VJN  17  
VJN  S1   S1   S  0  1  Y  N  N  -38.518  -11.244  10.403   3.641  -1.662  -0.045  S1   VJN  18  
VJN  H1   H1   H  0  1  N  N  N  -41.232  -14.570  13.355  -1.452  -1.215  -0.064  H1   VJN  19  
VJN  H2   H2   H  0  1  N  N  N  -40.073  -14.123  17.465  -2.674   2.884   0.023  H2   VJN  20  
VJN  H3   H3   H  0  1  N  N  N  -38.447  -12.416  16.861  -0.345   3.616   0.050  H3   VJN  21  
VJN  H4   H4   H  0  1  N  N  N  -40.922  -13.856  11.129   0.216  -2.732  -0.093  H4   VJN  22  
VJN  H5   H5   H  0  1  N  N  N  -40.158  -12.526   9.077   2.448  -3.888  -0.123  H5   VJN  23  
VJN  H6   H6   H  0  1  N  N  N  -37.190  -10.364  12.803   3.739   1.344   0.033  H6   VJN  24  
VJN  H7   H7   H  0  1  N  N  N  -40.666  -16.888  13.886  -3.894  -2.736   1.072  H7   VJN  25  
VJN  H8   H8   H  0  1  N  N  N  -41.120  -17.920  15.285  -2.701  -1.530   1.611  H8   VJN  26  
VJN  H9   H9   H  0  1  N  N  N  -42.090  -17.977  13.774  -4.439  -1.230   1.849  H9   VJN  27  
VJN  H10  H10  H  0  1  N  N  N  -44.178  -15.861  16.102  -5.904  -0.746  -0.116  H10  VJN  28  
VJN  H11  H11  H  0  1  N  N  N  -44.205  -17.357  15.109  -5.209  -0.701  -1.755  H11  VJN  29  
VJN  H12  H12  H  0  1  N  N  N  -43.234  -17.299  16.619  -5.359  -2.251  -0.893  H12  VJN  30  
VJN  H13  H13  H  0  1  N  N  N  -42.746  -15.607  14.129  -3.020  -1.429  -0.846  H13  VJN  31  
#   #
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
VJN  C10  S1   SING  Y  N   1  
VJN  C10  C11  DOUB  Y  N   2  
VJN  S1   C9   SING  Y  N   3  
VJN  C11  C12  SING  Y  N   4  
VJN  C9   C12  DOUB  Y  N   5  
VJN  C9   N1   SING  N  N   6  
VJN  C12  C13  SING  N  N   7  
VJN  N1   C8   SING  N  N   8  
VJN  C13  C14  DOUB  Y  N   9  
VJN  C13  C7   SING  Y  N  10  
VJN  C14  C4   SING  Y  N  11  
VJN  C8   C7   SING  N  N  12  
VJN  C8   O2   DOUB  N  N  13  
VJN  C3   C2   SING  N  N  14  
VJN  C7   C6   DOUB  Y  N  15  
VJN  C2   C1   SING  N  N  16  
VJN  C2   O1   SING  N  N  17  
VJN  C4   O1   SING  N  N  18  
VJN  C4   C5   DOUB  Y  N  19  
VJN  C6   C5   SING  Y  N  20  
VJN  C14  H1   SING  N  N  21  
VJN  C5   H2   SING  N  N  22  
VJN  C6   H3   SING  N  N  23  
VJN  C11  H4   SING  N  N  24  
VJN  C10  H5   SING  N  N  25  
VJN  N1   H6   SING  N  N  26  
VJN  C3   H7   SING  N  N  27  
VJN  C3   H8   SING  N  N  28  
VJN  C3   H9   SING  N  N  29  
VJN  C1   H10  SING  N  N  30  
VJN  C1   H11  SING  N  N  31  
VJN  C1   H12  SING  N  N  32  
VJN  C2   H13  SING  N  N  33  
#   #
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
VJN  InChI             InChI                 1.03   "InChI=1S/C14H13NO2S/c1-8(2)17-9-3-4-10-12(7-9)11-5-6-18-14(11)15-13(10)16/h3-8H,1-2H3,(H,15,16)"  
VJN  InChIKey          InChI                 1.03   RRNITWOICYYQGQ-UHFFFAOYSA-N  
VJN  SMILES_CANONICAL  CACTVS                3.385  "CC(C)Oc1ccc2C(=O)Nc3sccc3c2c1"  
VJN  SMILES            CACTVS                3.385  "CC(C)Oc1ccc2C(=O)Nc3sccc3c2c1"  
VJN  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.7  "CC(C)Oc1ccc2c(c1)-c3ccsc3NC2=O"  
VJN  SMILES            "OpenEye OEToolkits"  2.0.7  "CC(C)Oc1ccc2c(c1)-c3ccsc3NC2=O"  
#
_pdbx_chem_comp_identifier.comp_id          VJN
_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       "8-propan-2-yloxy-4~{H}-thieno[2,3-c]isoquinolin-5-one"
#   #
loop_
_pdbx_chem_comp_audit.comp_id
_pdbx_chem_comp_audit.action_type
_pdbx_chem_comp_audit.date
_pdbx_chem_comp_audit.processing_site
VJN  "Create component"  2021-05-20  PDBE  
VJN  "Initial release"   2021-12-08  RCSB  
##
