data_U8N
#

_chem_comp.id                                   U8N
_chem_comp.name                                 "4-oxidanyl-2~{H}-isoquinolin-1-one"
_chem_comp.type                                 non-polymer
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C9 H7 N O2"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        ?
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2021-02-02
_chem_comp.pdbx_modified_date                   2021-09-17
_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                       161.157
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    U8N
_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       7NDM
_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
U8N  C2  C1  C  0  1  Y  N  N  28.817  -10.809  -12.587   2.749   0.490   0.000  C2  U8N   1  
U8N  C   C2  C  0  1  Y  N  N  30.536   -9.180  -12.962   1.404  -1.494   0.000  C   U8N   2  
U8N  O   O1  O  0  1  N  N  N  28.271  -10.975  -16.795  -0.794   2.724   0.000  O   U8N   3  
U8N  C3  C3  C  0  1  Y  N  N  28.591  -10.896  -13.950   1.639   1.288   0.000  C3  U8N   4  
U8N  C4  C4  C  0  1  Y  N  N  29.326  -10.107  -14.837   0.372   0.704   0.000  C4  U8N   5  
U8N  C5  C5  C  0  1  N  N  N  29.060  -10.179  -16.284  -0.855   1.507  -0.000  C5  U8N   6  
U8N  C6  C6  C  0  1  N  N  N  30.836   -8.542  -16.590  -2.165  -0.479   0.000  C6  U8N   7  
U8N  C7  C7  C  0  1  N  N  N  31.129   -8.479  -15.285  -1.091  -1.291  -0.000  C7  U8N   8  
U8N  C8  C8  C  0  1  Y  N  N  30.328   -9.254  -14.342   0.253  -0.705   0.000  C8  U8N   9  
U8N  N   N1  N  0  1  N  N  N  29.837   -9.348  -17.062  -2.051   0.886  -0.001  N   U8N  10  
U8N  O1  O2  O  0  1  N  N  N  32.187   -7.865  -14.767  -1.251  -2.642   0.000  O1  U8N  11  
U8N  C1  C9  C  0  1  Y  N  N  29.773   -9.949  -12.097   2.632  -0.894   0.000  C1  U8N  12  
U8N  H1  H1  H  0  1  N  N  N  28.241  -11.418  -11.906   3.730   0.942  -0.004  H1  U8N  13  
U8N  H2  H2  H  0  1  N  N  N  31.295   -8.521  -12.568   1.325  -2.572   0.001  H2  U8N  14  
U8N  H3  H3  H  0  1  N  N  N  27.843  -11.577  -14.329   1.742   2.363   0.001  H3  U8N  15  
U8N  H4  H4  H  0  1  N  N  N  31.402   -7.942  -17.287  -3.151  -0.919  -0.001  H4  U8N  16  
U8N  H5  H5  H  0  1  N  N  N  29.657   -9.333  -18.046  -2.858   1.423  -0.000  H5  U8N  17  
U8N  H6  H6  H  0  1  N  N  N  32.177   -7.959  -13.822  -2.175  -2.929   0.000  H6  U8N  18  
U8N  H7  H7  H  0  1  N  N  N  29.930   -9.873  -11.031   3.523  -1.504  -0.005  H7  U8N  19  
#   #
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
U8N  N   C6  SING  N  N   1  
U8N  N   C5  SING  N  N   2  
U8N  O   C5  DOUB  N  N   3  
U8N  C6  C7  DOUB  N  N   4  
U8N  C5  C4  SING  N  N   5  
U8N  C7  O1  SING  N  N   6  
U8N  C7  C8  SING  N  N   7  
U8N  C4  C8  DOUB  Y  N   8  
U8N  C4  C3  SING  Y  N   9  
U8N  C8  C   SING  Y  N  10  
U8N  C3  C2  DOUB  Y  N  11  
U8N  C   C1  DOUB  Y  N  12  
U8N  C2  C1  SING  Y  N  13  
U8N  C2  H1  SING  N  N  14  
U8N  C   H2  SING  N  N  15  
U8N  C3  H3  SING  N  N  16  
U8N  C6  H4  SING  N  N  17  
U8N  N   H5  SING  N  N  18  
U8N  O1  H6  SING  N  N  19  
U8N  C1  H7  SING  N  N  20  
#   #
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
U8N  InChI             InChI                 1.03   "InChI=1S/C9H7NO2/c11-8-5-10-9(12)7-4-2-1-3-6(7)8/h1-5,11H,(H,10,12)"  
U8N  InChIKey          InChI                 1.03   KOJRWXLHYKLCFJ-UHFFFAOYSA-N  
U8N  SMILES_CANONICAL  CACTVS                3.385  "OC1=CNC(=O)c2ccccc12"  
U8N  SMILES            CACTVS                3.385  "OC1=CNC(=O)c2ccccc12"  
U8N  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.7  "c1ccc2c(c1)C(=CNC2=O)O"  
U8N  SMILES            "OpenEye OEToolkits"  2.0.7  "c1ccc2c(c1)C(=CNC2=O)O"  
#
_pdbx_chem_comp_identifier.comp_id          U8N
_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       "4-oxidanyl-2~{H}-isoquinolin-1-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
U8N  "Create component"  2021-02-02  PDBE  
U8N  "Initial release"   2021-09-22  RCSB  
##
