data_TZH
#

_chem_comp.id                                   TZH
_chem_comp.name                                 "(5-methyl-2-nitro-phenyl) cyclobutanecarboxylate"
_chem_comp.type                                 non-polymer
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C12 H14 N O4"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        ?
_chem_comp.pdbx_formal_charge                   1
_chem_comp.pdbx_initial_date                    2021-01-14
_chem_comp.pdbx_modified_date                   2021-06-04
_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                       236.244
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    TZH
_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       7BJF
_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
TZH  C03  C1   C  0  1  Y  N  N  -16.830  -21.073   1.466  -1.551  -0.837   0.091  C03  TZH   1  
TZH  C04  C2   C  0  1  Y  N  N  -16.645  -21.889   2.583  -2.890  -0.687  -0.316  C04  TZH   2  
TZH  C05  C3   C  0  1  Y  N  N  -17.625  -21.928   3.572  -3.452   0.555  -0.362  C05  TZH   3  
TZH  C06  C4   C  0  1  Y  N  N  -18.784  -21.161   3.450  -2.715   1.677  -0.009  C06  TZH   4  
TZH  C07  C5   C  0  1  Y  N  N  -18.975  -20.373   2.331  -1.399   1.556   0.394  C07  TZH   5  
TZH  C08  C6   C  0  1  Y  N  N  -17.998  -20.324   1.349  -0.803   0.306   0.449  C08  TZH   6  
TZH  C10  C7   C  0  1  N  N  N  -17.714  -18.230   0.205   1.423   0.184  -0.120  C10  TZH   7  
TZH  C11  C8   C  0  1  N  N  N  -18.356  -17.263  -0.781   2.868  -0.067   0.230  C11  TZH   8  
TZH  C12  C9   C  0  1  N  N  N  -17.927  -17.643  -2.193   3.816   0.006  -0.978  C12  TZH   9  
TZH  C13  C10  C  0  1  N  N  N  -19.346  -18.141  -2.470   4.810   0.731  -0.055  C13  TZH  10  
TZH  C14  C11  C  0  1  N  N  N  -19.803  -17.625  -1.108   3.593   1.174   0.777  C14  TZH  11  
TZH  C16  C12  C  0  1  N  N  N  -19.880  -21.173   4.504  -3.355   3.040  -0.068  C16  TZH  12  
TZH  N02  N1   N  1  1  N  N  N  -15.836  -20.996   0.388  -0.993  -2.055   0.144  N02  TZH  13  
TZH  O01  O1   O  0  1  N  N  N  -15.283  -19.766  -0.029   0.167  -2.178   0.497  O01  TZH  14  
TZH  O09  O2   O  0  1  N  N  N  -18.190  -19.542   0.208   0.488   0.181   0.844  O09  TZH  15  
TZH  O15  O3   O  0  1  N  N  N  -16.831  -17.881   0.909   1.107   0.387  -1.268  O15  TZH  16  
TZH  O17  O4   O  0  1  N  N  N  -15.503  -21.990  -0.136  -1.644  -3.037  -0.162  O17  TZH  17  
TZH  H1   H1   H  0  1  N  N  N  -15.750  -22.485   2.680  -3.471  -1.554  -0.593  H1   TZH  18  
TZH  H2   H2   H  0  1  N  N  N  -17.487  -22.556   4.439  -4.480   0.666  -0.675  H2   TZH  19  
TZH  H3   H3   H  0  1  N  N  N  -19.882  -19.797   2.222  -0.835   2.436   0.666  H3   TZH  20  
TZH  H4   H4   H  0  1  N  N  N  -18.203  -16.202  -0.535   3.006  -0.959   0.841  H4   TZH  21  
TZH  H5   H5   H  0  1  N  N  N  -17.157  -18.427  -2.236   4.167  -0.969  -1.317  H5   TZH  22  
TZH  H6   H6   H  0  1  N  N  N  -17.618  -16.791  -2.816   3.441   0.627  -1.791  H6   TZH  23  
TZH  H7   H7   H  0  1  N  N  N  -19.835  -17.648  -3.323   5.480   0.058   0.479  H7   TZH  24  
TZH  H8   H8   H  0  1  N  N  N  -19.423  -19.232  -2.584   5.333   1.556  -0.538  H8   TZH  25  
TZH  H9   H9   H  0  1  N  N  N  -20.484  -16.763  -1.157   3.156   2.116   0.445  H9   TZH  26  
TZH  H10  H10  H  0  1  N  N  N  -20.235  -18.397  -0.454   3.764   1.142   1.853  H10  TZH  27  
TZH  H11  H11  H  0  1  N  N  N  -20.605  -21.966   4.271  -3.818   3.265   0.893  H11  TZH  28  
TZH  H12  H12  H  0  1  N  N  N  -19.436  -21.362   5.492  -2.595   3.789  -0.289  H12  TZH  29  
TZH  H13  H13  H  0  1  N  N  N  -20.392  -20.199   4.512  -4.115   3.051  -0.849  H13  TZH  30  
TZH  H14  H14  H  0  1  N  N  N  -14.864  -21.794  -0.811  -1.199  -3.894  -0.108  H14  TZH  31  
#   #
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
TZH  C13  C12  SING  N  N   1  
TZH  C13  C14  SING  N  N   2  
TZH  C12  C11  SING  N  N   3  
TZH  C14  C11  SING  N  N   4  
TZH  C11  C10  SING  N  N   5  
TZH  O17  N02  SING  N  N   6  
TZH  O01  N02  DOUB  N  N   7  
TZH  C10  O09  SING  N  N   8  
TZH  C10  O15  DOUB  N  N   9  
TZH  O09  C08  SING  N  N  10  
TZH  N02  C03  SING  N  N  11  
TZH  C08  C03  DOUB  Y  N  12  
TZH  C08  C07  SING  Y  N  13  
TZH  C03  C04  SING  Y  N  14  
TZH  C07  C06  DOUB  Y  N  15  
TZH  C04  C05  DOUB  Y  N  16  
TZH  C06  C05  SING  Y  N  17  
TZH  C06  C16  SING  N  N  18  
TZH  C04  H1   SING  N  N  19  
TZH  C05  H2   SING  N  N  20  
TZH  C07  H3   SING  N  N  21  
TZH  C11  H4   SING  N  N  22  
TZH  C12  H5   SING  N  N  23  
TZH  C12  H6   SING  N  N  24  
TZH  C13  H7   SING  N  N  25  
TZH  C13  H8   SING  N  N  26  
TZH  C14  H9   SING  N  N  27  
TZH  C14  H10  SING  N  N  28  
TZH  C16  H11  SING  N  N  29  
TZH  C16  H12  SING  N  N  30  
TZH  C16  H13  SING  N  N  31  
TZH  O17  H14  SING  N  N  32  
#   #
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
TZH  InChI             InChI                 1.03   "InChI=1S/C12H14NO4/c1-8-5-6-10(13(15)16)11(7-8)17-12(14)9-3-2-4-9/h5-7,9H,2-4H2,1H3,(H,15,16)/q+1"  
TZH  InChIKey          InChI                 1.03   ZPGMMHOSQRVFJE-UHFFFAOYSA-N  
TZH  SMILES_CANONICAL  CACTVS                3.385  "Cc1ccc(c(OC(=O)C2CCC2)c1)[N+](O)=O"  
TZH  SMILES            CACTVS                3.385  "Cc1ccc(c(OC(=O)C2CCC2)c1)[N+](O)=O"  
TZH  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.7  "Cc1ccc(c(c1)OC(=O)C2CCC2)[N+](=O)O"  
TZH  SMILES            "OpenEye OEToolkits"  2.0.7  "Cc1ccc(c(c1)OC(=O)C2CCC2)[N+](=O)O"  
#
_pdbx_chem_comp_identifier.comp_id          TZH
_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       "(2-cyclobutylcarbonyloxy-4-methyl-phenyl)-oxidanyl-oxidanylidene-azanium"
#   #
loop_
_pdbx_chem_comp_audit.comp_id
_pdbx_chem_comp_audit.action_type
_pdbx_chem_comp_audit.date
_pdbx_chem_comp_audit.processing_site
TZH  "Create component"  2021-01-14  PDBE  
TZH  "Initial release"   2021-06-09  RCSB  
##
