data_QZ2
#

_chem_comp.id                                   QZ2
_chem_comp.name                                 "3-(1-methylpyrazol-4-yl)-1~{H}-pyrazole-5-carboxylic acid"
_chem_comp.type                                 non-polymer
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C8 H8 N4 O2"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        ?
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2020-08-21
_chem_comp.pdbx_modified_date                   2021-06-25
_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                       192.175
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    QZ2
_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       7A55
_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
QZ2  C1  C1  C  0  1  N  N  N  -3.633   -9.966  10.868   5.049  -0.589  -0.003  C1  QZ2   1  
QZ2  N1  N1  N  0  1  Y  N  N  -2.664  -10.392  11.865   3.688  -0.047  -0.003  N1  QZ2   2  
QZ2  O1  O1  O  0  1  N  N  N   4.771  -11.608  14.690  -3.789   1.531  -0.001  O1  QZ2   3  
QZ2  C2  C2  C  0  1  Y  N  N  -1.332  -10.405  11.757   2.548  -0.769  -0.001  C2  QZ2   4  
QZ2  N2  N2  N  0  1  Y  N  N  -3.067  -10.877  13.051   3.345   1.311   0.002  N2  QZ2   5  
QZ2  O2  O2  O  0  1  N  N  N   3.409  -11.453  16.386  -4.557  -0.553  -0.004  O2  QZ2   6  
QZ2  C3  C3  C  0  1  Y  N  N  -0.838  -10.882  12.934   1.504   0.108  -0.001  C3  QZ2   7  
QZ2  N3  N3  N  0  1  Y  N  N   2.772  -10.962  12.996  -1.725  -1.426   0.004  N3  QZ2   8  
QZ2  C4  C4  C  0  1  Y  N  N  -1.961  -11.169  13.720   2.042   1.410   0.002  C4  QZ2   9  
QZ2  N4  N4  N  0  1  Y  N  N   1.555  -10.822  12.417  -0.441  -1.462   0.002  N4  QZ2  10  
QZ2  C5  C5  C  0  1  Y  N  N   0.559  -11.015  13.314   0.061  -0.245   0.001  C5  QZ2  11  
QZ2  C6  C6  C  0  1  Y  N  N   1.166  -11.280  14.539  -1.016   0.659   0.001  C6  QZ2  12  
QZ2  C7  C7  C  0  1  Y  N  N   2.538  -11.241  14.291  -2.153  -0.127   0.003  C7  QZ2  13  
QZ2  C8  C8  C  0  1  N  N  N   3.655  -11.459  15.192  -3.547   0.340  -0.001  C8  QZ2  14  
QZ2  H1  H1  H  0  1  N  N  N  -4.651  -10.113  11.259   5.385  -0.727   1.025  H1  QZ2  15  
QZ2  H2  H2  H  0  1  N  N  N  -3.479   -8.901  10.639   5.057  -1.548  -0.520  H2  QZ2  16  
QZ2  H3  H3  H  0  1  N  N  N  -3.502  -10.561   9.952   5.716   0.105  -0.513  H3  QZ2  17  
QZ2  H4  H4  H  0  1  N  N  N  -0.755  -10.095  10.898   2.476  -1.846  -0.001  H4  QZ2  18  
QZ2  H5  H5  H  0  1  N  N  N   4.213  -11.581  16.876  -5.457  -0.198  -0.006  H5  QZ2  19  
QZ2  H6  H6  H  0  1  N  N  N   3.663  -10.875  12.551  -2.304  -2.204   0.001  H6  QZ2  20  
QZ2  H7  H7  H  0  1  N  N  N  -1.930  -11.569  14.723   1.475   2.329   0.005  H7  QZ2  21  
QZ2  H8  H8  H  0  1  N  N  N   0.677  -11.475  15.482  -0.965   1.738  -0.000  H8  QZ2  22  
#   #
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
QZ2  C1  N1  SING  N  N   1  
QZ2  C2  N1  SING  Y  N   2  
QZ2  C2  C3  DOUB  Y  N   3  
QZ2  N1  N2  SING  Y  N   4  
QZ2  N4  N3  SING  Y  N   5  
QZ2  N4  C5  DOUB  Y  N   6  
QZ2  C3  C5  SING  N  N   7  
QZ2  C3  C4  SING  Y  N   8  
QZ2  N3  C7  SING  Y  N   9  
QZ2  N2  C4  DOUB  Y  N  10  
QZ2  C5  C6  SING  Y  N  11  
QZ2  C7  C6  DOUB  Y  N  12  
QZ2  C7  C8  SING  N  N  13  
QZ2  O1  C8  DOUB  N  N  14  
QZ2  C8  O2  SING  N  N  15  
QZ2  C1  H1  SING  N  N  16  
QZ2  C1  H2  SING  N  N  17  
QZ2  C1  H3  SING  N  N  18  
QZ2  C2  H4  SING  N  N  19  
QZ2  O2  H5  SING  N  N  20  
QZ2  N3  H6  SING  N  N  21  
QZ2  C4  H7  SING  N  N  22  
QZ2  C6  H8  SING  N  N  23  
#   #
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
QZ2  InChI             InChI                 1.03   "InChI=1S/C8H8N4O2/c1-12-4-5(3-9-12)6-2-7(8(13)14)11-10-6/h2-4H,1H3,(H,10,11)(H,13,14)"  
QZ2  InChIKey          InChI                 1.03   SQTWDTBKAUXKHZ-UHFFFAOYSA-N  
QZ2  SMILES_CANONICAL  CACTVS                3.385  "Cn1cc(cn1)c2cc([nH]n2)C(O)=O"  
QZ2  SMILES            CACTVS                3.385  "Cn1cc(cn1)c2cc([nH]n2)C(O)=O"  
QZ2  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.7  "Cn1cc(cn1)c2cc([nH]n2)C(=O)O"  
QZ2  SMILES            "OpenEye OEToolkits"  2.0.7  "Cn1cc(cn1)c2cc([nH]n2)C(=O)O"  
#
_pdbx_chem_comp_identifier.comp_id          QZ2
_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       "3-(1-methylpyrazol-4-yl)-1~{H}-pyrazole-5-carboxylic acid"
#   #
loop_
_pdbx_chem_comp_audit.comp_id
_pdbx_chem_comp_audit.action_type
_pdbx_chem_comp_audit.date
_pdbx_chem_comp_audit.processing_site
QZ2  "Create component"  2020-08-21  PDBE  
QZ2  "Initial release"   2021-06-30  RCSB  
##
