data_GDE
#

_chem_comp.id                                   GDE
_chem_comp.name                                 "3,4,5-trihydroxybenzoic acid"
_chem_comp.type                                 NON-POLYMER
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C7 H6 O5"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        Gallate
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2011-11-08
_chem_comp.pdbx_modified_date                   2020-06-17
_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                       170.120
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    GDE
_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       3VJV
_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
GDE  OAA   OAA   O  0  1  N  N  N  49.316  -48.939  -3.783   3.219   1.065   0.025  OAA   GDE   1  
GDE  OAB   OAB   O  0  1  N  N  N  50.170  -47.151  -2.792   3.094  -1.151  -0.009  OAB   GDE   2  
GDE  OAC   OAC   O  0  1  N  N  N  45.698  -46.930  -6.807  -1.785  -2.354  -0.049  OAC   GDE   3  
GDE  OAD   OAD   O  0  1  N  N  N  48.419  -43.286  -5.373  -1.660   2.410   0.025  OAD   GDE   4  
GDE  OAE   OAE   O  0  1  N  N  N  46.253  -44.244  -6.954  -3.094   0.064  -0.017  OAE   GDE   5  
GDE  CAF   CAF   C  0  1  Y  N  N  47.472  -47.265  -5.250   0.309  -1.235  -0.023  CAF   GDE   6  
GDE  CAG   CAG   C  0  1  Y  N  N  48.807  -45.420  -4.540   0.372   1.183   0.014  CAG   GDE   7  
GDE  CAH   CAH   C  0  1  N  N  N  49.370  -47.678  -3.614   2.515  -0.084   0.004  CAH   GDE   8  
GDE  CAI   CAI   C  0  1  Y  N  N  46.725  -46.424  -6.071  -1.073  -1.196  -0.028  CAI   GDE   9  
GDE  CAJ   CAJ   C  0  1  Y  N  N  48.071  -44.585  -5.363  -1.009   1.216   0.009  CAJ   GDE  10  
GDE  CAK   CAK   C  0  1  Y  N  N  48.519  -46.773  -4.478   1.040  -0.045  -0.002  CAK   GDE  11  
GDE  CAL   CAL   C  0  1  Y  N  N  47.012  -45.065  -6.134  -1.736   0.029  -0.012  CAL   GDE  12  
GDE  HOAA  HOAA  H  0  0  N  N  N  49.947  -49.363  -3.213   4.183   0.989   0.028  HOAA  GDE  13  
GDE  HOAC  HOAC  H  0  0  N  N  N  45.294  -46.232  -7.309  -1.995  -2.703   0.828  HOAC  GDE  14  
GDE  HOAD  HOAD  H  0  0  N  N  N  47.851  -42.810  -5.968  -1.844   2.770  -0.854  HOAD  GDE  15  
GDE  HOAE  HOAE  H  0  0  N  N  N  46.569  -43.351  -6.888  -3.491   0.061   0.864  HOAE  GDE  16  
GDE  HAF   HAF   H  0  1  N  N  N  47.234  -48.318  -5.212   0.822  -2.185  -0.031  HAF   GDE  17  
GDE  HAG   HAG   H  0  1  N  N  N  49.610  -45.014  -3.943   0.935   2.104   0.030  HAG   GDE  18  
#   #
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
GDE  OAA  CAH   SING  N  N   1  
GDE  OAB  CAH   DOUB  N  N   2  
GDE  OAC  CAI   SING  N  N   3  
GDE  OAD  CAJ   SING  N  N   4  
GDE  OAE  CAL   SING  N  N   5  
GDE  CAF  CAI   DOUB  Y  N   6  
GDE  CAF  CAK   SING  Y  N   7  
GDE  CAG  CAJ   SING  Y  N   8  
GDE  CAG  CAK   DOUB  Y  N   9  
GDE  CAH  CAK   SING  N  N  10  
GDE  CAI  CAL   SING  Y  N  11  
GDE  CAJ  CAL   DOUB  Y  N  12  
GDE  OAA  HOAA  SING  N  N  13  
GDE  OAC  HOAC  SING  N  N  14  
GDE  OAD  HOAD  SING  N  N  15  
GDE  OAE  HOAE  SING  N  N  16  
GDE  CAF  HAF   SING  N  N  17  
GDE  CAG  HAG   SING  N  N  18  
#   #
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
GDE  SMILES            ACDLabs               12.01  "O=C(O)c1cc(O)c(O)c(O)c1"  
GDE  InChI             InChI                 1.03   "InChI=1S/C7H6O5/c8-4-1-3(7(11)12)2-5(9)6(4)10/h1-2,8-10H,(H,11,12)"  
GDE  InChIKey          InChI                 1.03   LNTHITQWFMADLM-UHFFFAOYSA-N  
GDE  SMILES_CANONICAL  CACTVS                3.370  "OC(=O)c1cc(O)c(O)c(O)c1"  
GDE  SMILES            CACTVS                3.370  "OC(=O)c1cc(O)c(O)c(O)c1"  
GDE  SMILES_CANONICAL  "OpenEye OEToolkits"  1.7.2  "c1c(cc(c(c1O)O)O)C(=O)O"  
GDE  SMILES            "OpenEye OEToolkits"  1.7.2  "c1c(cc(c(c1O)O)O)C(=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
GDE  "SYSTEMATIC NAME"  ACDLabs               12.01  "3,4,5-trihydroxybenzoic acid"  
GDE  "SYSTEMATIC NAME"  "OpenEye OEToolkits"  1.7.2  "3,4,5-tris(oxidanyl)benzoic 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
GDE  "Create component"  2011-11-08  PDBJ  
GDE  "Initial release"   2013-05-22  RCSB  
GDE  "Modify synonyms"   2020-06-05  PDBE  
#
_pdbx_chem_comp_synonyms.ordinal     1
_pdbx_chem_comp_synonyms.comp_id     GDE
_pdbx_chem_comp_synonyms.name        Gallate
_pdbx_chem_comp_synonyms.provenance  ?
_pdbx_chem_comp_synonyms.type        ?
##
