data_1OI
#

_chem_comp.id                                   1OI
_chem_comp.name                                 "8-methoxy-4~{H}-thieno[2,3-c]isoquinolin-5-one"
_chem_comp.type                                 non-polymer
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C12 H9 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                    2021-06-14
_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                       231.270
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    1OI
_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       7OUW
_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
1OI  C4   C1   C  0  1  Y  N  N  16.140  14.422   9.172   1.859   1.620   0.003  C4   1OI   1  
1OI  C5   C2   C  0  1  Y  N  N  16.168  15.006  10.462   0.543   1.150   0.002  C5   1OI   2  
1OI  C6   C3   C  0  1  N  N  N  17.429  15.417  11.050  -0.601   2.066  -0.000  C6   1OI   3  
1OI  C11  C4   C  0  1  Y  N  N  14.951  15.217  11.164   0.294  -0.237   0.002  C11  1OI   4  
1OI  C7   C5   C  0  1  Y  N  N  16.268  16.143  12.997  -2.123   0.214  -0.001  C7   1OI   5  
1OI  C8   C6   C  0  1  Y  N  N  14.482  16.486  14.636  -2.922  -2.188  -0.000  C8   1OI   6  
1OI  C9   C7   C  0  1  Y  N  N  13.978  16.090  13.423  -1.607  -2.080   0.001  C9   1OI   7  
1OI  C10  C8   C  0  1  Y  N  N  15.027  15.779  12.471  -1.108  -0.717   0.001  C10  1OI   8  
1OI  C12  C9   C  0  1  Y  N  N  13.736  14.831  10.555   1.360  -1.133   0.005  C12  1OI   9  
1OI  N1   N1   N  0  1  N  N  N  17.425  15.962  12.312  -1.849   1.573  -0.002  N1   1OI  10  
1OI  C3   C10  C  0  1  Y  N  N  14.958  14.082   8.597   2.894   0.729  -0.001  C3   1OI  11  
1OI  C1   C11  C  0  1  N  N  N  11.396  14.502   8.914   5.012  -0.943  -0.010  C1   1OI  12  
1OI  O1   O1   O  0  1  N  N  N  12.638  13.868   8.607   3.701  -1.510   0.002  O1   1OI  13  
1OI  C2   C12  C  0  1  Y  N  N  13.749  14.288   9.287   2.655  -0.644   0.007  C2   1OI  14  
1OI  O2   O2   O  0  1  N  N  N  18.487  15.258  10.460  -0.419   3.271  -0.000  O2   1OI  15  
1OI  S1   S1   S  0  1  Y  N  N  16.173  16.814  14.598  -3.682  -0.609  -0.002  S1   1OI  16  
1OI  H1   H1   H  0  1  N  N  N  17.065  14.246   8.642   2.056   2.681   0.003  H1   1OI  17  
1OI  H2   H2   H  0  1  N  N  N  13.879  16.583  15.526  -3.459  -3.125  -0.000  H2   1OI  18  
1OI  H3   H3   H  0  1  N  N  N  12.923  16.018  13.203  -0.952  -2.938   0.002  H3   1OI  19  
1OI  H4   H4   H  0  1  N  N  N  12.801  14.961  11.080   1.178  -2.197   0.005  H4   1OI  20  
1OI  H5   H5   H  0  1  N  N  N  18.291  16.230  12.733  -2.592   2.195  -0.003  H5   1OI  21  
1OI  H6   H6   H  0  1  N  N  N  14.946  13.652   7.606   3.911   1.094  -0.000  H6   1OI  22  
1OI  H7   H7   H  0  1  N  N  N  10.598  14.066   8.295   5.754  -1.742  -0.013  H7   1OI  23  
1OI  H8   H8   H  0  1  N  N  N  11.160  14.350   9.978   5.135  -0.331  -0.904  H8   1OI  24  
1OI  H9   H9   H  0  1  N  N  N  11.473  15.579   8.706   5.149  -0.323   0.876  H9   1OI  25  
#   #
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
1OI  C3   C4   DOUB  Y  N   1  
1OI  C3   C2   SING  Y  N   2  
1OI  O1   C1   SING  N  N   3  
1OI  O1   C2   SING  N  N   4  
1OI  C4   C5   SING  Y  N   5  
1OI  C2   C12  DOUB  Y  N   6  
1OI  O2   C6   DOUB  N  N   7  
1OI  C5   C6   SING  N  N   8  
1OI  C5   C11  DOUB  Y  N   9  
1OI  C12  C11  SING  Y  N  10  
1OI  C6   N1   SING  N  N  11  
1OI  C11  C10  SING  N  N  12  
1OI  N1   C7   SING  N  N  13  
1OI  C10  C7   DOUB  Y  N  14  
1OI  C10  C9   SING  Y  N  15  
1OI  C7   S1   SING  Y  N  16  
1OI  C9   C8   DOUB  Y  N  17  
1OI  S1   C8   SING  Y  N  18  
1OI  C4   H1   SING  N  N  19  
1OI  C8   H2   SING  N  N  20  
1OI  C9   H3   SING  N  N  21  
1OI  C12  H4   SING  N  N  22  
1OI  N1   H5   SING  N  N  23  
1OI  C3   H6   SING  N  N  24  
1OI  C1   H7   SING  N  N  25  
1OI  C1   H8   SING  N  N  26  
1OI  C1   H9   SING  N  N  27  
#   #
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
1OI  InChI             InChI                 1.03   "InChI=1S/C12H9NO2S/c1-15-7-2-3-8-10(6-7)9-4-5-16-12(9)13-11(8)14/h2-6H,1H3,(H,13,14)"  
1OI  InChIKey          InChI                 1.03   HTTRFYNWHOXUPE-UHFFFAOYSA-N  
1OI  SMILES_CANONICAL  CACTVS                3.385  "COc1ccc2C(=O)Nc3sccc3c2c1"  
1OI  SMILES            CACTVS                3.385  "COc1ccc2C(=O)Nc3sccc3c2c1"  
1OI  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.7  "COc1ccc2c(c1)-c3ccsc3NC2=O"  
1OI  SMILES            "OpenEye OEToolkits"  2.0.7  "COc1ccc2c(c1)-c3ccsc3NC2=O"  
#
_pdbx_chem_comp_identifier.comp_id          1OI
_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-methoxy-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
1OI  "Create component"  2021-06-14  PDBE  
1OI  "Initial release"   2021-12-08  RCSB  
##
