data_HNY
#

_chem_comp.id                                   HNY
_chem_comp.name                                 "6-(2-ethylphenyl)-3-hydroxy-4-oxo-1,4-dihydropyridine-2-carboxylic acid"
_chem_comp.type                                 NON-POLYMER
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C14 H13 N O4"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        ?
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2018-07-16
_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                       259.257
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    HNY
_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       6E3O
_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
HNY  OAB  O1   O  0  1  N  N  N  -17.220  15.469  133.775   2.217   2.628   0.846  OAB  HNY   1  
HNY  CAM  C1   C  0  1  N  N  N  -18.097  15.737  134.620   2.689   1.553   0.531  CAM  HNY   2  
HNY  OAD  O2   O  0  1  N  N  N  -17.966  15.349  135.817   4.024   1.413   0.409  OAD  HNY   3  
HNY  CAR  C2   C  0  1  N  N  N  -19.197  16.497  134.237   1.803   0.402   0.289  CAR  HNY   4  
HNY  NAL  N1   N  0  1  N  N  N  -20.026  16.929  135.261   0.444   0.548   0.420  NAL  HNY   5  
HNY  CAP  C3   C  0  1  N  N  N  -19.495  16.849  132.907   2.338  -0.803  -0.071  CAP  HNY   6  
HNY  OAE  O3   O  0  1  N  N  N  -18.683  16.429  131.883   3.679  -0.950  -0.205  OAE  HNY   7  
HNY  CAS  C4   C  0  1  N  N  N  -20.615  17.627  132.598   1.434  -1.938  -0.308  CAS  HNY   8  
HNY  OAC  O4   O  0  1  N  N  N  -20.924  17.950  131.442   1.872  -3.032  -0.630  OAC  HNY   9  
HNY  CAJ  C5   C  0  1  N  N  N  -21.417  18.042  133.653   0.051  -1.733  -0.154  CAJ  HNY  10  
HNY  CAO  C6   C  0  1  N  N  N  -21.134  17.680  134.971  -0.412  -0.485   0.206  CAO  HNY  11  
HNY  CAQ  C7   C  0  1  Y  N  N  -21.946  18.090  136.019  -1.865  -0.269   0.368  CAQ  HNY  12  
HNY  CAI  C8   C  0  1  Y  N  N  -21.348  18.849  137.035  -2.590  -1.037   1.281  CAI  HNY  13  
HNY  CAG  C9   C  0  1  Y  N  N  -22.112  19.311  138.109  -3.946  -0.830   1.428  CAG  HNY  14  
HNY  CAF  C10  C  0  1  Y  N  N  -23.477  19.006  138.172  -4.588   0.135   0.672  CAF  HNY  15  
HNY  CAH  C11  C  0  1  Y  N  N  -24.073  18.243  137.164  -3.875   0.900  -0.235  CAH  HNY  16  
HNY  CAN  C12  C  0  1  Y  N  N  -23.322  17.759  136.084  -2.517   0.707  -0.387  CAN  HNY  17  
HNY  CAK  C13  C  0  1  N  N  N  -24.003  17.027  135.120  -1.741   1.545  -1.371  CAK  HNY  18  
HNY  CAA  C14  C  0  1  N  N  N  -23.283  15.688  134.835  -1.630   0.797  -2.701  CAA  HNY  19  
HNY  H1   H1   H  0  1  N  N  N  -17.151  14.870  135.908   4.566   2.196   0.582  H1   HNY  20  
HNY  H2   H2   H  0  1  N  N  N  -17.932  15.970  132.241   3.954  -1.841  -0.462  H2   HNY  21  
HNY  H3   H3   H  0  1  N  N  N  -22.280  18.659  133.449  -0.643  -2.544  -0.321  H3   HNY  22  
HNY  H5   H5   H  0  1  N  N  N  -20.293  19.077  136.987  -2.091  -1.791   1.871  H5   HNY  23  
HNY  H6   H6   H  0  1  N  N  N  -21.652  19.901  138.888  -4.508  -1.423   2.134  H6   HNY  24  
HNY  H7   H7   H  0  1  N  N  N  -24.071  19.361  139.001  -5.649   0.293   0.789  H7   HNY  25  
HNY  H8   H8   H  0  1  N  N  N  -25.129  18.023  137.218  -4.381   1.651  -0.822  H8   HNY  26  
HNY  H9   H9   H  0  1  N  N  N  -24.054  17.614  134.191  -2.257   2.492  -1.528  H9   HNY  27  
HNY  H10  H10  H  0  1  N  N  N  -25.022  16.819  135.478  -0.743   1.736  -0.977  H10  HNY  28  
HNY  H11  H11  H  0  1  N  N  N  -23.840  15.127  134.070  -1.114  -0.150  -2.543  H11  HNY  29  
HNY  H12  H12  H  0  1  N  N  N  -22.264  15.890  134.473  -2.628   0.606  -3.095  H12  HNY  30  
HNY  H13  H13  H  0  1  N  N  N  -23.232  15.095  135.760  -1.068   1.403  -3.412  H13  HNY  31  
HNY  H14  H14  H  0  1  N  N  N  -19.815  16.693  136.210   0.086   1.413   0.672  H14  HNY  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
HNY  OAC  CAS  DOUB  N  N   1  
HNY  OAE  CAP  SING  N  N   2  
HNY  CAS  CAP  SING  N  N   3  
HNY  CAS  CAJ  SING  N  N   4  
HNY  CAP  CAR  DOUB  N  N   5  
HNY  CAJ  CAO  DOUB  N  N   6  
HNY  OAB  CAM  DOUB  N  N   7  
HNY  CAR  CAM  SING  N  N   8  
HNY  CAR  NAL  SING  N  N   9  
HNY  CAM  OAD  SING  N  N  10  
HNY  CAA  CAK  SING  N  N  11  
HNY  CAO  NAL  SING  N  N  12  
HNY  CAO  CAQ  SING  N  N  13  
HNY  CAK  CAN  SING  N  N  14  
HNY  CAQ  CAN  DOUB  Y  N  15  
HNY  CAQ  CAI  SING  Y  N  16  
HNY  CAN  CAH  SING  Y  N  17  
HNY  CAI  CAG  DOUB  Y  N  18  
HNY  CAH  CAF  DOUB  Y  N  19  
HNY  CAG  CAF  SING  Y  N  20  
HNY  OAD  H1   SING  N  N  21  
HNY  OAE  H2   SING  N  N  22  
HNY  CAJ  H3   SING  N  N  23  
HNY  CAI  H5   SING  N  N  24  
HNY  CAG  H6   SING  N  N  25  
HNY  CAF  H7   SING  N  N  26  
HNY  CAH  H8   SING  N  N  27  
HNY  CAK  H9   SING  N  N  28  
HNY  CAK  H10  SING  N  N  29  
HNY  CAA  H11  SING  N  N  30  
HNY  CAA  H12  SING  N  N  31  
HNY  CAA  H13  SING  N  N  32  
HNY  NAL  H14  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
HNY  SMILES            ACDLabs               12.01  "O=C(O)C=1NC(=CC(C=1O)=O)c2c(cccc2)CC"  
HNY  InChI             InChI                 1.03   "InChI=1S/C14H13NO4/c1-2-8-5-3-4-6-9(8)10-7-11(16)13(17)12(15-10)14(18)19/h3-7,17H,2H2,1H3,(H,15,16)(H,18,19)"  
HNY  InChIKey          InChI                 1.03   ZVOTZBNDSAQIRQ-UHFFFAOYSA-N  
HNY  SMILES_CANONICAL  CACTVS                3.385  "CCc1ccccc1C2=CC(=O)C(=C(N2)C(O)=O)O"  
HNY  SMILES            CACTVS                3.385  "CCc1ccccc1C2=CC(=O)C(=C(N2)C(O)=O)O"  
HNY  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.6  "CCc1ccccc1C2=CC(=O)C(=C(N2)C(=O)O)O"  
HNY  SMILES            "OpenEye OEToolkits"  2.0.6  "CCc1ccccc1C2=CC(=O)C(=C(N2)C(=O)O)O"  
#   #
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
HNY  "SYSTEMATIC NAME"  ACDLabs               12.01  "6-(2-ethylphenyl)-3-hydroxy-4-oxo-1,4-dihydropyridine-2-carboxylic acid"  
HNY  "SYSTEMATIC NAME"  "OpenEye OEToolkits"  2.0.6  "6-(2-ethylphenyl)-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
HNY  "Create component"  2018-07-16  RCSB  
HNY  "Initial release"   2019-07-17  RCSB  
##
