data_GJS
#

_chem_comp.id                                   GJS
_chem_comp.name                                 "4-hydroxybenzene-1,2-dicarboxylic acid"
_chem_comp.type                                 NON-POLYMER
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C8 H6 O5"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        ?
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2018-05-24
_chem_comp.pdbx_modified_date                   2019-05-24
_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                       182.130
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    GJS
_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       6DIH
_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
GJS  C10  C1  C  0  1  Y  N  N   -8.284  -14.232  34.688  -0.162  -0.555  -0.021  C10  GJS   1  
GJS  C02  C2  C  0  1  N  N  N   -6.962  -12.069  34.829   1.713   1.095   0.097  C02  GJS   2  
GJS  C04  C3  C  0  1  Y  N  N   -7.070  -13.569  34.556   0.271   0.783   0.071  C04  GJS   3  
GJS  C05  C4  C  0  1  Y  N  N   -5.930  -14.258  34.157  -0.669   1.810   0.138  C05  GJS   4  
GJS  C06  C5  C  0  1  Y  N  N   -6.002  -15.624  33.906  -2.017   1.517   0.113  C06  GJS   5  
GJS  C07  C6  C  0  1  Y  N  N   -7.209  -16.290  34.053  -2.447   0.199   0.022  C07  GJS   6  
GJS  C09  C7  C  0  1  Y  N  N   -8.346  -15.595  34.444  -1.523  -0.836  -0.051  C09  GJS   7  
GJS  C11  C8  C  0  1  N  N  N   -9.552  -13.484  35.133   0.826  -1.653  -0.092  C11  GJS   8  
GJS  O01  O1  O  0  1  N  N  N   -7.634  -11.249  34.164   2.432   0.578   0.929  O01  GJS   9  
GJS  O03  O2  O  0  1  N  N  N   -6.187  -11.662  35.725   2.233   1.954  -0.802  O03  GJS  10  
GJS  O08  O3  O  0  1  N  N  N   -7.287  -17.668  33.796  -3.775  -0.078  -0.001  O08  GJS  11  
GJS  O12  O4  O  0  1  N  N  N   -9.488  -12.699  36.104   0.412  -2.934  -0.061  O12  GJS  12  
GJS  O13  O5  O  0  1  N  N  N  -10.661  -13.647  34.554   2.010  -1.399  -0.179  O13  GJS  13  
GJS  H1   H1  H  0  1  N  N  N   -4.992  -13.734  34.042  -0.341   2.837   0.208  H1   GJS  14  
GJS  H2   H2  H  0  1  N  N  N   -5.120  -16.165  33.597  -2.742   2.315   0.170  H2   GJS  15  
GJS  H3   H3  H  0  1  N  N  N   -9.283  -16.119  34.559  -1.862  -1.859  -0.121  H3   GJS  16  
GJS  H4   H4  H  0  1  N  N  N   -6.226  -10.714  35.772   3.183   2.127  -0.746  H4   GJS  17  
GJS  H5   H5  H  0  1  N  N  N   -8.176  -17.968  33.942  -4.157  -0.099  -0.889  H5   GJS  18  
GJS  H6   H6  H  0  1  N  N  N  -10.345  -12.322  36.264   1.095  -3.617  -0.110  H6   GJS  19  
#   #
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
GJS  O08  C07  SING  N  N   1  
GJS  C06  C07  DOUB  Y  N   2  
GJS  C06  C05  SING  Y  N   3  
GJS  C07  C09  SING  Y  N   4  
GJS  C05  C04  DOUB  Y  N   5  
GJS  O01  C02  DOUB  N  N   6  
GJS  C09  C10  DOUB  Y  N   7  
GJS  O13  C11  DOUB  N  N   8  
GJS  C04  C10  SING  Y  N   9  
GJS  C04  C02  SING  N  N  10  
GJS  C10  C11  SING  N  N  11  
GJS  C02  O03  SING  N  N  12  
GJS  C11  O12  SING  N  N  13  
GJS  C05  H1   SING  N  N  14  
GJS  C06  H2   SING  N  N  15  
GJS  C09  H3   SING  N  N  16  
GJS  O03  H4   SING  N  N  17  
GJS  O08  H5   SING  N  N  18  
GJS  O12  H6   SING  N  N  19  
#   #
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
GJS  SMILES            ACDLabs               12.01  "c1(C(O)=O)c(C(O)=O)ccc(c1)O"  
GJS  InChI             InChI                 1.03   "InChI=1S/C8H6O5/c9-4-1-2-5(7(10)11)6(3-4)8(12)13/h1-3,9H,(H,10,11)(H,12,13)"  
GJS  InChIKey          InChI                 1.03   MWRVRCAFWBBXTL-UHFFFAOYSA-N  
GJS  SMILES_CANONICAL  CACTVS                3.385  "OC(=O)c1ccc(O)cc1C(O)=O"  
GJS  SMILES            CACTVS                3.385  "OC(=O)c1ccc(O)cc1C(O)=O"  
GJS  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.6  "c1cc(c(cc1O)C(=O)O)C(=O)O"  
GJS  SMILES            "OpenEye OEToolkits"  2.0.6  "c1cc(c(cc1O)C(=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
GJS  "SYSTEMATIC NAME"  ACDLabs               12.01  "4-hydroxybenzene-1,2-dicarboxylic acid"  
GJS  "SYSTEMATIC NAME"  "OpenEye OEToolkits"  2.0.6  "4-oxidanylphthalic 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
GJS  "Create component"  2018-05-24  RCSB  
GJS  "Initial release"   2019-05-29  RCSB  
##
