data_HRF
#

_chem_comp.id                                   HRF
_chem_comp.name                                 "5-(benzylamino)pyridine-2,4-dicarboxylic acid"
_chem_comp.type                                 non-polymer
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C14 H12 N2 O4"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        ?
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2021-01-29
_chem_comp.pdbx_modified_date                   2022-01-28
_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                       272.256
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    HRF
_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       7DYV
_chem_comp.pdbx_subcomponent_list               ?
_chem_comp.pdbx_processing_site                 PDBJ
#   #
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
HRF  C10  C1   C  0  1  Y  N  N   -0.524  10.039  -24.443   5.892  -0.080  -0.014  C10  HRF   1  
HRF  C13  C2   C  0  1  N  N  N  -10.727  11.746  -23.038  -4.614  -0.773   0.016  C13  HRF   2  
HRF  C1   C3   C  0  1  Y  N  N   -6.569  11.914  -23.633  -0.440  -0.203  -0.027  C1   HRF   3  
HRF  C2   C4   C  0  1  Y  N  N   -7.517  11.365  -24.409  -1.031  -1.469  -0.009  C2   HRF   4  
HRF  C3   C5   C  0  1  Y  N  N   -9.345  11.830  -23.196  -3.153  -0.556   0.000  C3   HRF   5  
HRF  C4   C6   C  0  1  Y  N  N   -8.520  12.442  -22.267  -2.652   0.743  -0.018  C4   HRF   6  
HRF  C5   C7   C  0  1  Y  N  N   -7.181  12.439  -22.550  -1.268   0.936  -0.032  C5   HRF   7  
HRF  C6   C8   C  0  1  N  N  N   -4.757  10.716  -24.827   1.787  -1.256   0.090  C6   HRF   8  
HRF  C7   C9   C  0  1  Y  N  N   -3.256  10.457  -24.686   3.235  -0.841   0.054  C7   HRF   9  
HRF  C8   C10  C  0  1  Y  N  N   -2.690   9.239  -24.915   3.908  -0.785  -1.153  C8   HRF  10  
HRF  C9   C11  C  0  1  Y  N  N   -1.348   9.023  -24.794   5.235  -0.399  -1.187  C9   HRF  11  
HRF  C11  C12  C  0  1  Y  N  N   -1.045  11.263  -24.214   5.223  -0.147   1.194  C11  HRF  12  
HRF  C12  C13  C  0  1  Y  N  N   -2.384  11.414  -24.349   3.895  -0.527   1.228  C12  HRF  13  
HRF  C14  C14  C  0  1  N  N  N   -6.423  13.054  -21.596  -0.691   2.294  -0.051  C14  HRF  14  
HRF  N1   N1   N  0  1  Y  N  N   -8.773  11.289  -24.283  -2.335  -1.604   0.004  N1   HRF  15  
HRF  N2   N2   N  0  1  N  N  N   -5.358  11.814  -24.030   0.936  -0.070  -0.036  N2   HRF  16  
HRF  O1   O1   O  0  1  N  N  N  -11.238  12.032  -21.976  -5.109  -2.026   0.034  O1   HRF  17  
HRF  O2   O2   O  0  1  N  N  N  -11.451  11.327  -24.036  -5.370   0.178   0.013  O2   HRF  18  
HRF  O3   O3   O  0  1  N  N  N   -5.216  13.197  -21.716   0.509   2.442  -0.169  O3   HRF  19  
HRF  O4   O4   O  0  1  N  N  N   -6.930  13.560  -20.419  -1.494   3.369   0.063  O4   HRF  20  
HRF  H08  H1   H  0  1  N  N  N    0.539   9.872  -24.347   6.930   0.217  -0.040  H08  HRF  21  
HRF  H01  H2   H  0  1  N  N  N   -7.136  10.902  -25.308  -0.405  -2.349  -0.006  H01  HRF  22  
HRF  H02  H3   H  0  1  N  N  N   -8.912  12.896  -21.369  -3.323   1.589  -0.021  H02  HRF  23  
HRF  H04  H4   H  0  1  N  N  N   -4.951  10.938  -25.887   1.584  -1.938  -0.734  H04  HRF  24  
HRF  H05  H5   H  0  1  N  N  N   -5.276   9.788  -24.546   1.576  -1.755   1.036  H05  HRF  25  
HRF  H06  H6   H  0  1  N  N  N   -3.326   8.415  -25.203   3.394  -1.033  -2.069  H06  HRF  26  
HRF  H07  H7   H  0  1  N  N  N   -0.942   8.039  -24.979   5.758  -0.346  -2.131  H07  HRF  27  
HRF  H09  H8   H  0  1  N  N  N   -0.415  12.094  -23.933   5.738   0.098   2.111  H09  HRF  28  
HRF  H10  H9   H  0  1  N  N  N   -2.786  12.400  -24.168   3.369  -0.572   2.170  H10  HRF  29  
HRF  H03  H10  H  0  1  N  N  N   -4.811  11.852  -23.194   1.338   0.808  -0.124  H03  HRF  30  
HRF  H1   H11  H  0  1  N  N  N  -12.177  11.897  -22.029  -6.072  -2.118   0.044  H1   HRF  31  
HRF  H2   H12  H  0  1  N  N  N   -6.225  13.937  -19.906  -1.070   4.238   0.045  H2   HRF  32  
#   #
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
HRF  C8   C9   DOUB  Y  N   1  
HRF  C8   C7   SING  Y  N   2  
HRF  C6   C7   SING  N  N   3  
HRF  C6   N2   SING  N  N   4  
HRF  C9   C10  SING  Y  N   5  
HRF  C7   C12  DOUB  Y  N   6  
HRF  C10  C11  DOUB  Y  N   7  
HRF  C2   N1   DOUB  Y  N   8  
HRF  C2   C1   SING  Y  N   9  
HRF  C12  C11  SING  Y  N  10  
HRF  N1   C3   SING  Y  N  11  
HRF  O2   C13  DOUB  N  N  12  
HRF  N2   C1   SING  N  N  13  
HRF  C1   C5   DOUB  Y  N  14  
HRF  C3   C13  SING  N  N  15  
HRF  C3   C4   DOUB  Y  N  16  
HRF  C13  O1   SING  N  N  17  
HRF  C5   C4   SING  Y  N  18  
HRF  C5   C14  SING  N  N  19  
HRF  O3   C14  DOUB  N  N  20  
HRF  C14  O4   SING  N  N  21  
HRF  C10  H08  SING  N  N  22  
HRF  C2   H01  SING  N  N  23  
HRF  C4   H02  SING  N  N  24  
HRF  C6   H04  SING  N  N  25  
HRF  C6   H05  SING  N  N  26  
HRF  C8   H06  SING  N  N  27  
HRF  C9   H07  SING  N  N  28  
HRF  C11  H09  SING  N  N  29  
HRF  C12  H10  SING  N  N  30  
HRF  N2   H03  SING  N  N  31  
HRF  O1   H1   SING  N  N  32  
HRF  O4   H2   SING  N  N  33  
#   #
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
HRF  InChI             InChI                 1.03   "InChI=1S/C14H12N2O4/c17-13(18)10-6-11(14(19)20)16-8-12(10)15-7-9-4-2-1-3-5-9/h1-6,8,15H,7H2,(H,17,18)(H,19,20)"  
HRF  InChIKey          InChI                 1.03   FQCUGQSKLCNUQT-UHFFFAOYSA-N  
HRF  SMILES_CANONICAL  CACTVS                3.385  "OC(=O)c1cc(C(O)=O)c(NCc2ccccc2)cn1"  
HRF  SMILES            CACTVS                3.385  "OC(=O)c1cc(C(O)=O)c(NCc2ccccc2)cn1"  
HRF  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.7  "c1ccc(cc1)CNc2cnc(cc2C(=O)O)C(=O)O"  
HRF  SMILES            "OpenEye OEToolkits"  2.0.7  "c1ccc(cc1)CNc2cnc(cc2C(=O)O)C(=O)O"  
#
_pdbx_chem_comp_identifier.comp_id          HRF
_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-[(phenylmethyl)amino]pyridine-2,4-dicarboxylic 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
HRF  "Create component"  2021-01-29  PDBJ  
HRF  "Initial release"   2022-02-02  RCSB  
##
