data_QTV
#

_chem_comp.id                                   QTV
_chem_comp.name                                 "1-[(4-fluorophenyl)methyl]-2-methyl-4-nitro-1H-imidazole"
_chem_comp.type                                 non-polymer
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C11 H10 F N3 O2"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        ?
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2019-12-18
_chem_comp.pdbx_modified_date                   2020-08-21
_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                       235.214
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    QTV
_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       6V94
_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
QTV  N1   N1   N   0  1  Y  N  N  35.500  30.298  23.861  -2.306  -1.046   0.679  N1   QTV   1  
QTV  N3   N2   N   0  1  Y  N  N  33.584  29.665  22.901  -0.761  -0.713  -0.790  N3   QTV   2  
QTV  C4   C1   C   0  1  Y  N  N  33.238  30.103  24.161  -1.644   0.330  -0.870  C4   QTV   3  
QTV  C5   C2   C   0  1  N  N  N  32.628  29.162  21.930   0.443  -0.896  -1.605  C5   QTV   4  
QTV  C6   C3   C   0  1  Y  N  N  32.157  30.217  20.961   1.635  -0.332  -0.875  C6   QTV   5  
QTV  C7   C4   C   0  1  Y  N  N  31.948  29.886  19.641   1.923   1.017  -0.963  C7   QTV   6  
QTV  C8   C5   C   0  1  Y  N  N  31.508  30.829  18.732   3.013   1.536  -0.290  C8   QTV   7  
QTV  C10  C6   C   0  1  Y  N  N  31.466  32.476  20.468   3.528  -0.647   0.557  C10  QTV   8  
QTV  C1   C7   C   0  1  N  N  N  35.671  29.416  21.521  -0.543  -2.823   0.612  C1   QTV   9  
QTV  C11  C8   C   0  1  Y  N  N  31.912  31.515  21.365   2.435  -1.163  -0.113  C11  QTV  10  
QTV  C2   C9   C   0  1  Y  N  N  34.951  29.797  22.760  -1.206  -1.541   0.179  C2   QTV  11  
QTV  C3   C10  C   0  1  Y  N  N  34.428  30.473  24.717  -2.598   0.103   0.053  C3   QTV  12  
QTV  C9   C11  C   0  1  Y  N  N  31.270  32.091  19.171   3.815   0.705   0.474  C9   QTV  13  
QTV  F1   F1   F   0  1  N  N  N  30.842  33.005  18.258   4.880   1.212   1.133  F1   QTV  14  
QTV  N2   N3   N   1  1  N  N  N  34.599  31.002  25.999  -3.765   0.971   0.329  N2   QTV  15  
QTV  O1   O1   O   0  1  N  N  N  33.660  30.917  26.791  -3.926   1.996  -0.309  O1   QTV  16  
QTV  O2   O2   O  -1  1  N  N  N  35.670  31.550  26.252  -4.565   0.660   1.193  O2   QTV  17  
QTV  H1   H1   H   0  1  N  N  N  32.254  30.144  24.605  -1.586   1.172  -1.543  H1   QTV  18  
QTV  H2   H2   H   0  1  N  N  N  31.755  28.768  22.470   0.599  -1.960  -1.788  H2   QTV  19  
QTV  H3   H3   H   0  1  N  N  N  33.103  28.350  21.360   0.321  -0.378  -2.556  H3   QTV  20  
QTV  H4   H4   H   0  1  N  N  N  32.131  28.874  19.311   1.298   1.665  -1.559  H4   QTV  21  
QTV  H5   H5   H   0  1  N  N  N  31.357  30.568  17.695   3.238   2.590  -0.359  H5   QTV  22  
QTV  H6   H6   H   0  1  N  N  N  31.280  33.492  20.784   4.152  -1.296   1.153  H6   QTV  23  
QTV  H7   H7   H   0  1  N  N  N  36.746  29.611  21.646   0.102  -2.627   1.468  H7   QTV  24  
QTV  H8   H8   H   0  1  N  N  N  35.514  28.346  21.320  -1.306  -3.550   0.891  H8   QTV  25  
QTV  H9   H9   H   0  1  N  N  N  35.287  30.008  20.677   0.053  -3.220  -0.210  H9   QTV  26  
QTV  H10  H10  H   0  1  N  N  N  32.070  31.787  22.398   2.206  -2.216  -0.041  H10  QTV  27  
#   #
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
QTV  F1   C9   SING  N  N   1  
QTV  C8   C9   DOUB  Y  N   2  
QTV  C8   C7   SING  Y  N   3  
QTV  C9   C10  SING  Y  N   4  
QTV  C7   C6   DOUB  Y  N   5  
QTV  C10  C11  DOUB  Y  N   6  
QTV  C6   C11  SING  Y  N   7  
QTV  C6   C5   SING  N  N   8  
QTV  C1   C2   SING  N  N   9  
QTV  C5   N3   SING  N  N  10  
QTV  C2   N3   SING  Y  N  11  
QTV  C2   N1   DOUB  Y  N  12  
QTV  N3   C4   SING  Y  N  13  
QTV  N1   C3   SING  Y  N  14  
QTV  C4   C3   DOUB  Y  N  15  
QTV  C3   N2   SING  N  N  16  
QTV  N2   O2   SING  N  N  17  
QTV  N2   O1   DOUB  N  N  18  
QTV  C4   H1   SING  N  N  19  
QTV  C5   H2   SING  N  N  20  
QTV  C5   H3   SING  N  N  21  
QTV  C7   H4   SING  N  N  22  
QTV  C8   H5   SING  N  N  23  
QTV  C10  H6   SING  N  N  24  
QTV  C1   H7   SING  N  N  25  
QTV  C1   H8   SING  N  N  26  
QTV  C1   H9   SING  N  N  27  
QTV  C11  H10  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
QTV  SMILES            ACDLabs               12.01  "n2c(cn(Cc1ccc(cc1)F)c2C)[N+]([O-])=O"  
QTV  InChI             InChI                 1.03   "InChI=1S/C11H10FN3O2/c1-8-13-11(15(16)17)7-14(8)6-9-2-4-10(12)5-3-9/h2-5,7H,6H2,1H3"  
QTV  InChIKey          InChI                 1.03   ANWLFOLYHZHQIN-UHFFFAOYSA-N  
QTV  SMILES_CANONICAL  CACTVS                3.385  "Cc1nc(cn1Cc2ccc(F)cc2)[N+]([O-])=O"  
QTV  SMILES            CACTVS                3.385  "Cc1nc(cn1Cc2ccc(F)cc2)[N+]([O-])=O"  
QTV  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.7  "Cc1nc(cn1Cc2ccc(cc2)F)[N+](=O)[O-]"  
QTV  SMILES            "OpenEye OEToolkits"  2.0.7  "Cc1nc(cn1Cc2ccc(cc2)F)[N+](=O)[O-]"  
#   #
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
QTV  "SYSTEMATIC NAME"  ACDLabs               12.01  "1-[(4-fluorophenyl)methyl]-2-methyl-4-nitro-1H-imidazole"  
QTV  "SYSTEMATIC NAME"  "OpenEye OEToolkits"  2.0.7  "1-[(4-fluorophenyl)methyl]-2-methyl-4-nitro-imidazole"  
#   #
loop_
_pdbx_chem_comp_audit.comp_id
_pdbx_chem_comp_audit.action_type
_pdbx_chem_comp_audit.date
_pdbx_chem_comp_audit.processing_site
QTV  "Create component"  2019-12-18  RCSB  
QTV  "Initial release"   2020-08-26  RCSB  
##
