data_WNV
#

_chem_comp.id                                   WNV
_chem_comp.name                                 "N,N,2,3-tetramethylbenzamide"
_chem_comp.type                                 non-polymer
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C11 H15 N O"
_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                       177.243
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    WNV
_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       5RXY
_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
WNV  C10  C1   C  0  1  Y  N  N  -27.095   -7.290  -20.537   2.351   0.130   0.148  C10  WNV   1  
WNV  C13  C2   C  0  1  N  N  N  -28.964   -6.397  -21.972   0.853   2.124   0.338  C13  WNV   2  
WNV  C01  C3   C  0  1  N  N  N  -30.812   -9.525  -21.505  -3.714   0.399   0.254  C01  WNV   3  
WNV  C03  C4   C  0  1  N  N  N  -32.990   -8.395  -20.925  -2.160  -1.475   0.968  C03  WNV   4  
WNV  C04  C5   C  0  1  N  N  N  -30.859   -7.542  -19.935  -1.359   0.398  -0.369  C04  WNV   5  
WNV  C06  C6   C  0  1  Y  N  N  -29.356   -7.650  -19.792   0.006  -0.163  -0.276  C06  WNV   6  
WNV  C07  C7   C  0  1  Y  N  N  -28.908   -8.310  -18.675   0.225  -1.518  -0.529  C07  WNV   7  
WNV  C08  C8   C  0  1  Y  N  N  -27.556   -8.453  -18.482   1.500  -2.036  -0.436  C08  WNV   8  
WNV  C09  C9   C  0  1  Y  N  N  -26.657   -7.962  -19.406   2.562  -1.214  -0.104  C09  WNV   9  
WNV  C11  C10  C  0  1  N  N  N  -26.055   -6.748  -21.510   3.514   1.018   0.510  C11  WNV  10  
WNV  C12  C11  C  0  1  Y  N  N  -28.465   -7.137  -20.739   1.081   0.660   0.064  C12  WNV  11  
WNV  N02  N1   N  0  1  N  N  N  -31.544   -8.487  -20.792  -2.382  -0.208   0.266  N02  WNV  12  
WNV  O05  O1   O  0  1  N  N  N  -31.457   -6.709  -19.335  -1.559   1.406  -1.018  O05  WNV  13  
WNV  H1   H1   H  0  1  N  N  N  -29.115   -7.113  -22.794   1.057   2.699  -0.565  H1   WNV  14  
WNV  H2   H2   H  0  1  N  N  N  -29.917   -5.899  -21.740  -0.182   2.280   0.642  H2   WNV  15  
WNV  H3   H3   H  0  1  N  N  N  -28.221   -5.644  -22.273   1.520   2.452   1.136  H3   WNV  16  
WNV  H4   H4   H  0  1  N  N  N  -29.738   -9.436  -21.282  -3.818   1.066   1.110  H4   WNV  17  
WNV  H5   H5   H  0  1  N  N  N  -31.172  -10.514  -21.184  -3.847   0.967  -0.667  H5   WNV  18  
WNV  H6   H6   H  0  1  N  N  N  -30.973   -9.410  -22.587  -4.471  -0.383   0.310  H6   WNV  19  
WNV  H7   H7   H  0  1  N  N  N  -33.362   -7.557  -20.318  -2.247  -2.301   0.263  H7   WNV  20  
WNV  H8   H8   H  0  1  N  N  N  -33.251   -8.228  -21.980  -1.163  -1.476   1.409  H8   WNV  21  
WNV  H9   H9   H  0  1  N  N  N  -33.450   -9.332  -20.578  -2.905  -1.589   1.755  H9   WNV  22  
WNV  H10  H10  H  0  1  N  N  N  -29.609   -8.711  -17.958  -0.602  -2.160  -0.793  H10  WNV  23  
WNV  H11  H11  H  0  1  N  N  N  -27.193   -8.955  -17.598   1.671  -3.085  -0.632  H11  WNV  24  
WNV  H12  H12  H  0  1  N  N  N  -25.598   -8.103  -19.246   3.559  -1.623  -0.040  H12  WNV  25  
WNV  H13  H13  H  0  1  N  N  N  -25.782   -5.722  -21.221   3.943   1.442  -0.398  H13  WNV  26  
WNV  H14  H14  H  0  1  N  N  N  -25.160   -7.387  -21.484   3.168   1.823   1.158  H14  WNV  27  
WNV  H15  H15  H  0  1  N  N  N  -26.472   -6.744  -22.528   4.271   0.432   1.030  H15  WNV  28  
#   #
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
WNV  C13  C12  SING  N  N   1  
WNV  C11  C10  SING  N  N   2  
WNV  C01  N02  SING  N  N   3  
WNV  C03  N02  SING  N  N   4  
WNV  N02  C04  SING  N  N   5  
WNV  C12  C10  DOUB  Y  N   6  
WNV  C12  C06  SING  Y  N   7  
WNV  C10  C09  SING  Y  N   8  
WNV  C04  C06  SING  N  N   9  
WNV  C04  O05  DOUB  N  N  10  
WNV  C06  C07  DOUB  Y  N  11  
WNV  C09  C08  DOUB  Y  N  12  
WNV  C07  C08  SING  Y  N  13  
WNV  C13  H1   SING  N  N  14  
WNV  C13  H2   SING  N  N  15  
WNV  C13  H3   SING  N  N  16  
WNV  C01  H4   SING  N  N  17  
WNV  C01  H5   SING  N  N  18  
WNV  C01  H6   SING  N  N  19  
WNV  C03  H7   SING  N  N  20  
WNV  C03  H8   SING  N  N  21  
WNV  C03  H9   SING  N  N  22  
WNV  C07  H10  SING  N  N  23  
WNV  C08  H11  SING  N  N  24  
WNV  C09  H12  SING  N  N  25  
WNV  C11  H13  SING  N  N  26  
WNV  C11  H14  SING  N  N  27  
WNV  C11  H15  SING  N  N  28  
#   #
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
WNV  SMILES            ACDLabs               12.01  "c1(cccc(C(=O)N(C)C)c1C)C"  
WNV  InChI             InChI                 1.03   "InChI=1S/C11H15NO/c1-8-6-5-7-10(9(8)2)11(13)12(3)4/h5-7H,1-4H3"  
WNV  InChIKey          InChI                 1.03   KJFNIMLMIUNQSJ-UHFFFAOYSA-N  
WNV  SMILES_CANONICAL  CACTVS                3.385  "CN(C)C(=O)c1cccc(C)c1C"  
WNV  SMILES            CACTVS                3.385  "CN(C)C(=O)c1cccc(C)c1C"  
WNV  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.7  "Cc1cccc(c1C)C(=O)N(C)C"  
WNV  SMILES            "OpenEye OEToolkits"  2.0.7  "Cc1cccc(c1C)C(=O)N(C)C"  
#   #
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
WNV  "SYSTEMATIC NAME"  ACDLabs               12.01  "N,N,2,3-tetramethylbenzamide"  
WNV  "SYSTEMATIC NAME"  "OpenEye OEToolkits"  2.0.7  "~{N},~{N},2,3-tetramethylbenzamide"  
#   #
loop_
_pdbx_chem_comp_audit.comp_id
_pdbx_chem_comp_audit.action_type
_pdbx_chem_comp_audit.date
_pdbx_chem_comp_audit.processing_site
WNV  "Create component"  2020-10-30  RCSB  
WNV  "Initial release"   2020-11-11  RCSB  
##
