data_WKA
#

_chem_comp.id                                   WKA
_chem_comp.name                                 "N-(2,1,3-benzoxadiazol-4-yl)acetamide"
_chem_comp.type                                 non-polymer
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C8 H7 N3 O2"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        ?
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2020-10-30
_chem_comp.pdbx_modified_date                   2020-11-06
_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                       177.160
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    WKA
_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       5RY3
_chem_comp.pdbx_subcomponent_list               ?
_chem_comp.pdbx_processing_site                 RCSB
#   #
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
WKA  N12  N1  N  0  1  Y  N  N  -33.079  22.949  -3.805   1.429   1.687  -0.018  N12  WKA   1  
WKA  C13  C1  C  0  1  Y  N  N  -33.604  22.519  -2.620   0.899   0.496  -0.092  C13  WKA   2  
WKA  C01  C2  C  0  1  N  N  N  -31.349  22.374   1.406  -3.935   1.175   0.003  C01  WKA   3  
WKA  C02  C3  C  0  1  N  N  N  -30.820  22.784   0.041  -2.730   0.274   0.081  C02  WKA   4  
WKA  C05  C4  C  0  1  Y  N  N  -33.039  22.398  -1.319  -0.413  -0.112  -0.273  C05  WKA   5  
WKA  C06  C5  C  0  1  Y  N  N  -33.874  21.935  -0.289  -0.507  -1.474  -0.288  C06  WKA   6  
WKA  C07  C6  C  0  1  Y  N  N  -35.214  21.599  -0.539   0.617  -2.290  -0.135  C07  WKA   7  
WKA  C08  C7  C  0  1  Y  N  N  -35.750  21.711  -1.816   1.866  -1.792   0.037  C08  WKA   8  
WKA  C09  C8  C  0  1  Y  N  N  -34.925  22.177  -2.862   2.072  -0.400   0.067  C09  WKA   9  
WKA  N04  N2  N  0  1  N  N  N  -31.627  22.779  -1.174  -1.550   0.681  -0.428  N04  WKA  10  
WKA  N10  N3  N  0  1  Y  N  N  -35.174  22.384  -4.183   3.063   0.446   0.205  N10  WKA  11  
WKA  O03  O1  O  0  1  N  N  N  -29.678  23.133  -0.037  -2.822  -0.818   0.601  O03  WKA  12  
WKA  O11  O2  O  0  1  Y  N  N  -34.053  22.856  -4.734   2.629   1.579   0.147  O11  WKA  13  
WKA  H1   H1  H  0  1  N  N  N  -30.548  22.469   2.154  -3.661   2.106  -0.494  H1   WKA  14  
WKA  H2   H2  H  0  1  N  N  N  -32.190  23.027   1.684  -4.724   0.679  -0.563  H2   WKA  15  
WKA  H3   H3  H  0  1  N  N  N  -31.693  21.330   1.367  -4.292   1.392   1.010  H3   WKA  16  
WKA  H4   H4  H  0  1  N  N  N  -33.479  21.836   0.711  -1.475  -1.933  -0.422  H4   WKA  17  
WKA  H5   H5  H  0  1  N  N  N  -35.836  21.249   0.272   0.485  -3.362  -0.154  H5   WKA  18  
WKA  H6   H6  H  0  1  N  N  N  -36.780  21.446  -2.005   2.703  -2.464   0.152  H6   WKA  19  
WKA  H7   H7  H  0  1  N  N  N  -31.163  23.070  -2.010  -1.491   1.525  -0.901  H7   WKA  20  
#   #
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
WKA  O11  N10  SING  Y  N   1  
WKA  O11  N12  SING  Y  N   2  
WKA  N10  C09  DOUB  Y  N   3  
WKA  N12  C13  DOUB  Y  N   4  
WKA  C09  C13  SING  Y  N   5  
WKA  C09  C08  SING  Y  N   6  
WKA  C13  C05  SING  Y  N   7  
WKA  C08  C07  DOUB  Y  N   8  
WKA  C05  N04  SING  N  N   9  
WKA  C05  C06  DOUB  Y  N  10  
WKA  N04  C02  SING  N  N  11  
WKA  C07  C06  SING  Y  N  12  
WKA  O03  C02  DOUB  N  N  13  
WKA  C02  C01  SING  N  N  14  
WKA  C01  H1   SING  N  N  15  
WKA  C01  H2   SING  N  N  16  
WKA  C01  H3   SING  N  N  17  
WKA  C06  H4   SING  N  N  18  
WKA  C07  H5   SING  N  N  19  
WKA  C08  H6   SING  N  N  20  
WKA  N04  H7   SING  N  N  21  
#   #
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
WKA  SMILES            ACDLabs               12.01  "n2c1c(NC(C)=O)cccc1no2"  
WKA  InChI             InChI                 1.03   "InChI=1S/C8H7N3O2/c1-5(12)9-6-3-2-4-7-8(6)11-13-10-7/h2-4H,1H3,(H,9,12)"  
WKA  InChIKey          InChI                 1.03   JJHRQXVBTBBRGJ-UHFFFAOYSA-N  
WKA  SMILES_CANONICAL  CACTVS                3.385  "CC(=O)Nc1cccc2nonc12"  
WKA  SMILES            CACTVS                3.385  "CC(=O)Nc1cccc2nonc12"  
WKA  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.7  "CC(=O)Nc1cccc2c1non2"  
WKA  SMILES            "OpenEye OEToolkits"  2.0.7  "CC(=O)Nc1cccc2c1non2"  
#   #
loop_
_pdbx_chem_comp_identifier.comp_id
_pdbx_chem_comp_identifier.type
_pdbx_chem_comp_identifier.program
_pdbx_chem_comp_identifier.program_version
_pdbx_chem_comp_identifier.identifier
WKA  "SYSTEMATIC NAME"  ACDLabs               12.01  "N-(2,1,3-benzoxadiazol-4-yl)acetamide"  
WKA  "SYSTEMATIC NAME"  "OpenEye OEToolkits"  2.0.7  "~{N}-(2,1,3-benzoxadiazol-4-yl)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
WKA  "Create component"  2020-10-30  RCSB  
WKA  "Initial release"   2020-11-11  RCSB  
##
