data_QHN
#

_chem_comp.id                                   QHN
_chem_comp.name                                 "5-cyclopropyl-1-phenyl-pyrazole-4-carboxylic acid"
_chem_comp.type                                 non-polymer
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C13 H12 N2 O2"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        ?
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2020-06-17
_chem_comp.pdbx_modified_date                   2021-04-09
_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                       228.247
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    QHN
_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       6ZEX
_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
QHN  C1   C1   C  0  1  N  N  N  -39.206  -16.787  11.441   3.242   0.108  -0.146  C1   QHN   1  
QHN  C10  C2   C  0  1  Y  N  N  -39.224  -19.081   4.831  -3.478  -0.885  -0.882  C10  QHN   2  
QHN  C11  C3   C  0  1  Y  N  N  -39.160  -18.109   3.858  -4.372  -0.144  -0.131  C11  QHN   3  
QHN  C12  C4   C  0  1  Y  N  N  -38.945  -16.802   4.220  -3.923   0.914   0.639  C12  QHN   4  
QHN  C13  C5   C  0  1  Y  N  N  -38.792  -16.454   5.551  -2.579   1.232   0.660  C13  QHN   5  
QHN  C2   C6   C  0  1  Y  N  N  -38.776  -16.770  10.065   1.876   0.656  -0.097  C2   QHN   6  
QHN  C3   C7   C  0  1  Y  N  N  -39.441  -17.325   8.979   0.700  -0.068  -0.146  C3   QHN   7  
QHN  C4   C8   C  0  1  N  N  N  -40.739  -17.992   8.926   0.578  -1.565  -0.260  C4   QHN   8  
QHN  C5   C9   C  0  1  N  N  N  -41.719  -17.604   7.866  -0.376  -2.271   0.706  C5   QHN   9  
QHN  C6   C10  C  0  1  N  N  N  -41.965  -17.209   9.266   1.137  -2.409   0.888  C6   QHN  10  
QHN  C7   C11  C  0  1  Y  N  N  -37.605  -16.276   9.564   1.522   2.020   0.014  C7   QHN  11  
QHN  C8   C12  C  0  1  Y  N  N  -38.860  -17.431   6.519  -1.679   0.491  -0.093  C8   QHN  12  
QHN  C9   C13  C  0  1  Y  N  N  -39.082  -18.749   6.170  -2.133  -0.570  -0.865  C9   QHN  13  
QHN  N1   N1   N  0  1  Y  N  N  -38.684  -17.071   7.885  -0.315   0.812  -0.073  N1   QHN  14  
QHN  N2   N2   N  0  1  Y  N  N  -37.535  -16.437   8.258   0.220   2.101   0.026  N2   QHN  15  
QHN  O1   O1   O  0  1  N  N  N  -39.919  -17.674  11.807   3.414  -1.079  -0.342  O1   QHN  16  
QHN  O2   O2   O  0  1  N  N  N  -38.879  -15.926  12.202   4.302   0.924   0.021  O2   QHN  17  
QHN  H8   H1   H  0  1  N  N  N  -39.386  -20.111   4.549  -3.831  -1.712  -1.479  H8   QHN  18  
QHN  H9   H2   H  0  1  N  N  N  -39.278  -18.373   2.817  -5.423  -0.391  -0.146  H9   QHN  19  
QHN  H10  H3   H  0  1  N  N  N  -38.895  -16.038   3.459  -4.624   1.491   1.224  H10  QHN  20  
QHN  H11  H4   H  0  1  N  N  N  -38.621  -15.424   5.828  -2.229   2.059   1.261  H11  QHN  21  
QHN  H1   H5   H  0  1  N  N  N  -40.754  -19.051   9.222   0.663  -1.969  -1.269  H1   QHN  22  
QHN  H3   H6   H  0  1  N  N  N  -41.448  -16.842   7.120  -0.915  -1.653   1.424  H3   QHN  23  
QHN  H2   H7   H  0  1  N  N  N  -42.349  -18.372   7.393  -0.919  -3.139   0.333  H2   QHN  24  
QHN  H5   H8   H  0  1  N  N  N  -41.877  -16.153   9.562   1.589  -3.367   0.633  H5   QHN  25  
QHN  H4   H9   H  0  1  N  N  N  -42.778  -17.683   9.835   1.594  -1.880   1.725  H4   QHN  26  
QHN  H6   H10  H  0  1  N  N  N  -36.835  -15.812  10.162   2.210   2.851   0.079  H6   QHN  27  
QHN  H7   H11  H  0  1  N  N  N  -39.144  -19.512   6.931  -1.435  -1.152  -1.448  H7   QHN  28  
QHN  H12  H12  H  0  1  N  N  N  -39.268  -16.091  13.053   5.179   0.519  -0.023  H12  QHN  29  
#   #
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
QHN  C11  C12  DOUB  Y  N   1  
QHN  C11  C10  SING  Y  N   2  
QHN  C12  C13  SING  Y  N   3  
QHN  C10  C9   DOUB  Y  N   4  
QHN  C13  C8   DOUB  Y  N   5  
QHN  C9   C8   SING  Y  N   6  
QHN  C8   N1   SING  N  N   7  
QHN  C5   C4   SING  N  N   8  
QHN  C5   C6   SING  N  N   9  
QHN  N1   N2   SING  Y  N  10  
QHN  N1   C3   SING  Y  N  11  
QHN  N2   C7   DOUB  Y  N  12  
QHN  C4   C3   SING  N  N  13  
QHN  C4   C6   SING  N  N  14  
QHN  C3   C2   DOUB  Y  N  15  
QHN  C7   C2   SING  Y  N  16  
QHN  C2   C1   SING  N  N  17  
QHN  C1   O1   DOUB  N  N  18  
QHN  C1   O2   SING  N  N  19  
QHN  C10  H8   SING  N  N  20  
QHN  C11  H9   SING  N  N  21  
QHN  C12  H10  SING  N  N  22  
QHN  C13  H11  SING  N  N  23  
QHN  C4   H1   SING  N  N  24  
QHN  C5   H3   SING  N  N  25  
QHN  C5   H2   SING  N  N  26  
QHN  C6   H5   SING  N  N  27  
QHN  C6   H4   SING  N  N  28  
QHN  C7   H6   SING  N  N  29  
QHN  C9   H7   SING  N  N  30  
QHN  O2   H12  SING  N  N  31  
#   #
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
QHN  InChI             InChI                 1.03   "InChI=1S/C13H12N2O2/c16-13(17)11-8-14-15(12(11)9-6-7-9)10-4-2-1-3-5-10/h1-5,8-9H,6-7H2,(H,16,17)"  
QHN  InChIKey          InChI                 1.03   GOFLYUKBUGVGJT-UHFFFAOYSA-N  
QHN  SMILES_CANONICAL  CACTVS                3.385  "OC(=O)c1cnn(c2ccccc2)c1C3CC3"  
QHN  SMILES            CACTVS                3.385  "OC(=O)c1cnn(c2ccccc2)c1C3CC3"  
QHN  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.7  "c1ccc(cc1)n2c(c(cn2)C(=O)O)C3CC3"  
QHN  SMILES            "OpenEye OEToolkits"  2.0.7  "c1ccc(cc1)n2c(c(cn2)C(=O)O)C3CC3"  
#
_pdbx_chem_comp_identifier.comp_id          QHN
_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       "5-cyclopropyl-1-phenyl-pyrazole-4-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
QHN  "Create component"  2020-06-17  PDBE  
QHN  "Initial release"   2021-04-14  RCSB  
##
