data_PQP
#

_chem_comp.id                                   PQP
_chem_comp.name                                 "4-(1H-imidazol-1-yl)benzoic acid"
_chem_comp.type                                 NON-POLYMER
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C10 H8 N2 O2"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        ?
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2019-08-21
_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                       188.183
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    PQP
_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       6U31
_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
PQP  C10  C1   C  0  1  Y  N  N  4.039  -2.196  18.387   4.259   0.682   0.006  C10  PQP   1  
PQP  C14  C2   C  0  1  Y  N  N  3.853   3.280  16.870  -1.274  -1.236   0.001  C14  PQP   2  
PQP  C13  C3   C  0  1  Y  N  N  3.779   1.935  17.047   0.103  -1.217  -0.000  C13  PQP   3  
PQP  C12  C4   C  0  1  Y  N  N  4.325  -0.739  16.870   3.002  -1.074  -0.001  C12  PQP   4  
PQP  C02  C5   C  0  1  N  N  N  4.677   5.492  17.315  -3.462  -0.050   0.001  C02  PQP   5  
PQP  C04  C6   C  0  1  Y  N  N  4.693   4.015  17.654  -1.987  -0.034  -0.001  C04  PQP   6  
PQP  C05  C7   C  0  1  Y  N  N  5.470   3.424  18.658  -1.299   1.183  -0.002  C05  PQP   7  
PQP  C06  C8   C  0  1  Y  N  N  5.399   2.039  18.842   0.078   1.193  -0.002  C06  PQP   8  
PQP  C07  C9   C  0  1  Y  N  N  4.515   1.323  18.037   0.784  -0.005  -0.002  C07  PQP   9  
PQP  C09  C10  C  0  1  Y  N  N  4.167  -0.952  19.001   2.986   1.121   0.002  C09  PQP  10  
PQP  N08  N1   N  0  1  Y  N  N  4.337  -0.098  18.031   2.182   0.010  -0.002  N08  PQP  11  
PQP  N11  N2   N  0  1  Y  N  N  4.159  -2.014  17.073   4.239  -0.660  -0.002  N11  PQP  12  
PQP  O01  O1   O  0  1  N  N  N  5.542   6.244  17.775  -4.148   1.110  -0.000  O01  PQP  13  
PQP  O03  O2   O  0  1  N  N  N  3.790   5.877  16.511  -4.058  -1.108   0.003  O03  PQP  14  
PQP  H1   H1   H  0  1  N  N  N  3.872  -3.139  18.887   5.143   1.302   0.009  H1   PQP  15  
PQP  H2   H2   H  0  1  N  N  N  3.251   3.763  16.114  -1.802  -2.178  -0.002  H2   PQP  16  
PQP  H3   H3   H  0  1  N  N  N  3.140   1.343  16.408   0.655  -2.146   0.000  H3   PQP  17  
PQP  H4   H4   H  0  1  N  N  N  4.436  -0.273  15.902   2.683  -2.106  -0.006  H4   PQP  18  
PQP  H5   H5   H  0  1  N  N  N  6.114   4.028  19.280  -1.847   2.113  -0.003  H5   PQP  19  
PQP  H6   H6   H  0  1  N  N  N  6.008   1.542  19.582   0.610   2.133  -0.004  H6   PQP  20  
PQP  H7   H7   H  0  1  N  N  N  4.133  -0.740  20.059   2.661   2.151   0.003  H7   PQP  21  
PQP  H8   H8   H  0  1  N  N  N  5.419   7.119  17.427  -5.113   1.049   0.001  H8   PQP  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
PQP  O03  C02  DOUB  N  N   1  
PQP  C14  C13  DOUB  Y  N   2  
PQP  C14  C04  SING  Y  N   3  
PQP  C12  N11  DOUB  Y  N   4  
PQP  C12  N08  SING  Y  N   5  
PQP  C13  C07  SING  Y  N   6  
PQP  N11  C10  SING  Y  N   7  
PQP  C02  C04  SING  N  N   8  
PQP  C02  O01  SING  N  N   9  
PQP  C04  C05  DOUB  Y  N  10  
PQP  N08  C07  SING  N  N  11  
PQP  N08  C09  SING  Y  N  12  
PQP  C07  C06  DOUB  Y  N  13  
PQP  C10  C09  DOUB  Y  N  14  
PQP  C05  C06  SING  Y  N  15  
PQP  C10  H1   SING  N  N  16  
PQP  C14  H2   SING  N  N  17  
PQP  C13  H3   SING  N  N  18  
PQP  C12  H4   SING  N  N  19  
PQP  C05  H5   SING  N  N  20  
PQP  C06  H6   SING  N  N  21  
PQP  C09  H7   SING  N  N  22  
PQP  O01  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
PQP  SMILES            ACDLabs               12.01  "c1cn(cn1)c2ccc(C(O)=O)cc2"  
PQP  InChI             InChI                 1.03   "InChI=1S/C10H8N2O2/c13-10(14)8-1-3-9(4-2-8)12-6-5-11-7-12/h1-7H,(H,13,14)"  
PQP  InChIKey          InChI                 1.03   LFIDZIWWYNTQOQ-UHFFFAOYSA-N  
PQP  SMILES_CANONICAL  CACTVS                3.385  "OC(=O)c1ccc(cc1)n2ccnc2"  
PQP  SMILES            CACTVS                3.385  "OC(=O)c1ccc(cc1)n2ccnc2"  
PQP  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.7  "c1cc(ccc1C(=O)O)n2ccnc2"  
PQP  SMILES            "OpenEye OEToolkits"  2.0.7  "c1cc(ccc1C(=O)O)n2ccnc2"  
#   #
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
PQP  "SYSTEMATIC NAME"  ACDLabs               12.01  "4-(1H-imidazol-1-yl)benzoic acid"  
PQP  "SYSTEMATIC NAME"  "OpenEye OEToolkits"  2.0.7  "4-imidazol-1-ylbenzoic 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
PQP  "Create component"  2019-08-21  RCSB  
PQP  "Initial release"   2020-08-26  RCSB  
##
