data_HRJ
#

_chem_comp.id                                   HRJ
_chem_comp.name                                 "3-hydroxy-6-[2-methyl-4-(5-oxo-4,5-dihydro-1,2,4-oxadiazol-3-yl)phenyl]-4-oxo-1,4-dihydropyridine-2-carboxylic acid"
_chem_comp.type                                 NON-POLYMER
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C15 H11 N3 O6"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        ?
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2018-07-18
_chem_comp.pdbx_modified_date                   2019-07-12
_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                       329.264
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    HRJ
_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       6E4C
_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
HRJ  OAB  O1   O  0  1  N  N  N  -17.393  16.171  14.534   3.909   2.714  -0.823  OAB  HRJ   1  
HRJ  CAO  C1   C  0  1  N  N  N  -18.387  16.456  15.248   4.453   1.658  -0.568  CAO  HRJ   2  
HRJ  OAE  O2   O  0  1  N  N  N  -18.304  16.417  16.473   5.798   1.574  -0.568  OAE  HRJ   3  
HRJ  CAV  C2   C  0  1  N  N  N  -19.573  16.957  14.767   3.641   0.469  -0.251  CAV  HRJ   4  
HRJ  NAL  N1   N  0  1  N  N  N  -20.578  17.115  15.728   2.272   0.561  -0.246  NAL  HRJ   5  
HRJ  CAT  C3   C  0  1  N  N  N  -19.808  17.285  13.447   4.258  -0.719   0.030  CAT  HRJ   6  
HRJ  OAF  O3   O  0  1  N  N  N  -18.842  17.086  12.553   5.610  -0.813   0.020  OAF  HRJ   7  
HRJ  CAW  C4   C  0  1  N  N  N  -21.028  17.826  13.055   3.427  -1.891   0.342  CAW  HRJ   8  
HRJ  OAC  O4   O  0  1  N  N  N  -21.288  18.155  11.883   3.940  -2.970   0.599  OAC  HRJ   9  
HRJ  CAJ  C5   C  0  1  N  N  N  -22.004  17.984  14.046   2.029  -1.739   0.339  CAJ  HRJ  10  
HRJ  CAR  C6   C  0  1  N  N  N  -21.818  17.603  15.382   1.483  -0.509   0.040  CAR  HRJ  11  
HRJ  CAU  C7   C  0  1  Y  N  N  -22.903  17.853  16.266   0.015  -0.348   0.036  CAU  HRJ  12  
HRJ  CAP  C8   C  0  1  Y  N  N  -24.159  17.287  16.016  -0.585   0.617   0.849  CAP  HRJ  13  
HRJ  CAA  C9   C  0  1  N  N  N  -24.383  16.366  14.949   0.267   1.494   1.730  CAA  HRJ  14  
HRJ  CAI  C10  C  0  1  Y  N  N  -25.243  17.612  16.821  -1.953   0.766   0.845  CAI  HRJ  15  
HRJ  CAH  C11  C  0  1  Y  N  N  -22.783  18.750  17.331  -0.775  -1.158  -0.784  CAH  HRJ  16  
HRJ  CAG  C12  C  0  1  Y  N  N  -23.883  19.061  18.150  -2.143  -1.007  -0.787  CAG  HRJ  17  
HRJ  CAQ  C13  C  0  1  Y  N  N  -25.141  18.487  17.913  -2.742  -0.047   0.030  CAQ  HRJ  18  
HRJ  CAS  C14  C  0  1  N  N  N  -26.255  18.783  18.648  -4.214   0.114   0.026  CAS  HRJ  19  
HRJ  NAK  N2   N  0  1  N  N  N  -26.305  19.238  19.909  -4.900   0.966   0.727  NAK  HRJ  20  
HRJ  OAN  O5   O  0  1  N  N  N  -27.883  19.425  20.170  -6.087   0.864   0.513  OAN  HRJ  21  
HRJ  CAX  C15  C  0  1  N  N  N  -28.457  19.091  19.033  -6.330  -0.103  -0.386  CAX  HRJ  22  
HRJ  OAD  O6   O  0  1  N  N  N  -29.684  19.112  18.820  -7.416  -0.449  -0.810  OAD  HRJ  23  
HRJ  NAM  N3   N  0  1  N  N  N  -27.521  18.728  18.133  -5.122  -0.612  -0.731  NAM  HRJ  24  
HRJ  H1   H1   H  0  1  N  N  N  -17.426  16.155  16.723   6.288   2.381  -0.778  H1   HRJ  25  
HRJ  H2   H2   H  0  1  N  N  N  -18.080  16.718  12.986   5.944  -1.696   0.232  H2   HRJ  26  
HRJ  H3   H3   H  0  1  N  N  N  -22.950  18.423  13.766   1.388  -2.579   0.564  H3   HRJ  27  
HRJ  H5   H5   H  0  1  N  N  N  -24.209  15.340  15.307   0.483   2.429   1.212  H5   HRJ  28  
HRJ  H6   H6   H  0  1  N  N  N  -25.420  16.460  14.595  -0.268   1.707   2.656  H6   HRJ  29  
HRJ  H7   H7   H  0  1  N  N  N  -23.692  16.588  14.122   1.201   0.982   1.960  H7   HRJ  30  
HRJ  H8   H8   H  0  1  N  N  N  -26.204  17.173  16.597  -2.417   1.512   1.474  H8   HRJ  31  
HRJ  H9   H9   H  0  1  N  N  N  -21.828  19.213  17.529  -0.312  -1.901  -1.416  H9   HRJ  32  
HRJ  H10  H10  H  0  1  N  N  N  -23.758  19.750  18.972  -2.754  -1.633  -1.422  H10  HRJ  33  
HRJ  H11  H11  H  0  1  N  N  N  -27.729  18.450  17.195  -4.936  -1.324  -1.362  H11  HRJ  34  
HRJ  H12  H12  H  0  1  N  N  N  -20.393  16.870  16.680   1.856   1.412  -0.453  H12  HRJ  35  
#   #
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
HRJ  OAC  CAW  DOUB  N  N   1  
HRJ  OAF  CAT  SING  N  N   2  
HRJ  CAW  CAT  SING  N  N   3  
HRJ  CAW  CAJ  SING  N  N   4  
HRJ  CAT  CAV  DOUB  N  N   5  
HRJ  CAJ  CAR  DOUB  N  N   6  
HRJ  OAB  CAO  DOUB  N  N   7  
HRJ  CAV  CAO  SING  N  N   8  
HRJ  CAV  NAL  SING  N  N   9  
HRJ  CAA  CAP  SING  N  N  10  
HRJ  CAO  OAE  SING  N  N  11  
HRJ  CAR  NAL  SING  N  N  12  
HRJ  CAR  CAU  SING  N  N  13  
HRJ  CAP  CAU  DOUB  Y  N  14  
HRJ  CAP  CAI  SING  Y  N  15  
HRJ  CAU  CAH  SING  Y  N  16  
HRJ  CAI  CAQ  DOUB  Y  N  17  
HRJ  CAH  CAG  DOUB  Y  N  18  
HRJ  CAQ  CAG  SING  Y  N  19  
HRJ  CAQ  CAS  SING  N  N  20  
HRJ  NAM  CAS  SING  N  N  21  
HRJ  NAM  CAX  SING  N  N  22  
HRJ  CAS  NAK  DOUB  N  N  23  
HRJ  OAD  CAX  DOUB  N  N  24  
HRJ  CAX  OAN  SING  N  N  25  
HRJ  NAK  OAN  SING  N  N  26  
HRJ  OAE  H1   SING  N  N  27  
HRJ  OAF  H2   SING  N  N  28  
HRJ  CAJ  H3   SING  N  N  29  
HRJ  CAA  H5   SING  N  N  30  
HRJ  CAA  H6   SING  N  N  31  
HRJ  CAA  H7   SING  N  N  32  
HRJ  CAI  H8   SING  N  N  33  
HRJ  CAH  H9   SING  N  N  34  
HRJ  CAG  H10  SING  N  N  35  
HRJ  NAM  H11  SING  N  N  36  
HRJ  NAL  H12  SING  N  N  37  
#   #
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
HRJ  SMILES            ACDLabs               12.01  "O=C(O)C=1NC(=CC(C=1O)=O)c2ccc(cc2C)C3=NOC(=O)N3"  
HRJ  InChI             InChI                 1.03   "InChI=1S/C15H11N3O6/c1-6-4-7(13-17-15(23)24-18-13)2-3-8(6)9-5-10(19)12(20)11(16-9)14(21)22/h2-5,20H,1H3,(H,16,19)(H,21,22)(H,17,18,23)"  
HRJ  InChIKey          InChI                 1.03   LUIZNWALJWPSKU-UHFFFAOYSA-N  
HRJ  SMILES_CANONICAL  CACTVS                3.385  "Cc1cc(ccc1C2=CC(=O)C(=C(N2)C(O)=O)O)C3=NOC(=O)N3"  
HRJ  SMILES            CACTVS                3.385  "Cc1cc(ccc1C2=CC(=O)C(=C(N2)C(O)=O)O)C3=NOC(=O)N3"  
HRJ  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.6  "Cc1cc(ccc1C2=CC(=O)C(=C(N2)C(=O)O)O)C3=NOC(=O)N3"  
HRJ  SMILES            "OpenEye OEToolkits"  2.0.6  "Cc1cc(ccc1C2=CC(=O)C(=C(N2)C(=O)O)O)C3=NOC(=O)N3"  
#   #
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
HRJ  "SYSTEMATIC NAME"  ACDLabs               12.01  "3-hydroxy-6-[2-methyl-4-(5-oxo-4,5-dihydro-1,2,4-oxadiazol-3-yl)phenyl]-4-oxo-1,4-dihydropyridine-2-carboxylic acid"  
HRJ  "SYSTEMATIC NAME"  "OpenEye OEToolkits"  2.0.6  "6-[2-methyl-4-(5-oxidanylidene-4~{H}-1,2,4-oxadiazol-3-yl)phenyl]-3-oxidanyl-4-oxidanylidene-1~{H}-pyridine-2-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
HRJ  "Create component"  2018-07-18  RCSB  
HRJ  "Initial release"   2019-07-17  RCSB  
##
