data_GM7
#

_chem_comp.id                                   GM7
_chem_comp.name                                 "4-aminobenzene-1,2-dicarboxylic acid"
_chem_comp.type                                 NON-POLYMER
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C8 H7 N O4"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        ?
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2018-05-29
_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                       181.145
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    GM7
_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       6DJJ
_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
GM7  C10  C1  C  0  1  N  N  N   -6.927  -12.175  34.433  -0.810  -1.653   0.092  C10  GM7   1  
GM7  C13  C2  C  0  1  Y  N  N   -5.988  -14.413  33.858   1.537  -0.834   0.062  C13  GM7   2  
GM7  C02  C3  C  0  1  Y  N  N   -6.090  -15.778  33.651   2.462   0.204  -0.003  C02  GM7   3  
GM7  C03  C4  C  0  1  Y  N  N   -7.300  -16.423  33.828   2.029   1.523  -0.100  C03  GM7   4  
GM7  C04  C5  C  0  1  Y  N  N   -8.412  -15.686  34.198   0.681   1.813  -0.131  C04  GM7   5  
GM7  C05  C6  C  0  1  Y  N  N   -8.320  -14.316  34.385  -0.257   0.784  -0.068  C05  GM7   6  
GM7  C06  C7  C  0  1  N  N  N   -9.578  -13.565  34.818  -1.699   1.094  -0.101  C06  GM7   7  
GM7  C09  C8  C  0  1  Y  N  N   -7.101  -13.678  34.235   0.177  -0.554   0.030  C09  GM7   8  
GM7  N01  N1  N  0  1  N  N  N   -4.914  -16.539  33.262   3.823  -0.078   0.029  N01  GM7   9  
GM7  O07  O1  O  0  1  N  N  N   -9.514  -12.737  35.765  -2.225   1.953   0.794  O07  GM7  10  
GM7  O08  O2  O  0  1  N  N  N  -10.676  -13.804  34.256  -2.413   0.574  -0.936  O08  GM7  11  
GM7  O11  O3  O  0  1  N  N  N   -6.030  -11.761  35.202  -0.395  -2.934   0.060  O11  GM7  12  
GM7  O12  O4  O  0  1  N  N  N   -7.650  -11.366  33.813  -1.995  -1.401   0.177  O12  GM7  13  
GM7  H1   H1  H  0  1  N  N  N   -5.037  -13.919  33.725   1.877  -1.857   0.132  H1   GM7  14  
GM7  H2   H2  H  0  1  N  N  N   -7.377  -17.490  33.679   2.752   2.323  -0.149  H2   GM7  15  
GM7  H3   H3  H  0  1  N  N  N   -9.360  -16.183  34.342   0.352   2.839  -0.205  H3   GM7  16  
GM7  H4   H4  H  0  1  N  N  N   -4.131  -15.923  33.178   4.469   0.645  -0.016  H4   GM7  17  
GM7  H5   H5  H  0  1  N  N  N   -4.721  -17.232  33.957   4.127  -0.996   0.096  H5   GM7  18  
GM7  H6   H6  H  0  1  N  N  N  -10.378  -12.381  35.934  -3.174   2.124   0.733  H6   GM7  19  
GM7  H7   H7  H  0  1  N  N  N   -6.028  -10.811  35.204  -1.077  -3.618   0.103  H7   GM7  20  
#   #
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
GM7  N01  C02  SING  N  N   1  
GM7  C02  C03  DOUB  Y  N   2  
GM7  C02  C13  SING  Y  N   3  
GM7  O12  C10  DOUB  N  N   4  
GM7  C03  C04  SING  Y  N   5  
GM7  C13  C09  DOUB  Y  N   6  
GM7  C04  C05  DOUB  Y  N   7  
GM7  C09  C05  SING  Y  N   8  
GM7  C09  C10  SING  N  N   9  
GM7  O08  C06  DOUB  N  N  10  
GM7  C05  C06  SING  N  N  11  
GM7  C10  O11  SING  N  N  12  
GM7  C06  O07  SING  N  N  13  
GM7  C13  H1   SING  N  N  14  
GM7  C03  H2   SING  N  N  15  
GM7  C04  H3   SING  N  N  16  
GM7  N01  H4   SING  N  N  17  
GM7  N01  H5   SING  N  N  18  
GM7  O07  H6   SING  N  N  19  
GM7  O11  H7   SING  N  N  20  
#   #
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
GM7  SMILES            ACDLabs               12.01  "C(O)(c1cc(ccc1C(O)=O)N)=O"  
GM7  InChI             InChI                 1.03   "InChI=1S/C8H7NO4/c9-4-1-2-5(7(10)11)6(3-4)8(12)13/h1-3H,9H2,(H,10,11)(H,12,13)"  
GM7  InChIKey          InChI                 1.03   OXSANYRLJHSQEP-UHFFFAOYSA-N  
GM7  SMILES_CANONICAL  CACTVS                3.385  "Nc1ccc(C(O)=O)c(c1)C(O)=O"  
GM7  SMILES            CACTVS                3.385  "Nc1ccc(C(O)=O)c(c1)C(O)=O"  
GM7  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.6  "c1cc(c(cc1N)C(=O)O)C(=O)O"  
GM7  SMILES            "OpenEye OEToolkits"  2.0.6  "c1cc(c(cc1N)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
GM7  "SYSTEMATIC NAME"  ACDLabs               12.01  "4-aminobenzene-1,2-dicarboxylic acid"  
GM7  "SYSTEMATIC NAME"  "OpenEye OEToolkits"  2.0.6  "4-azanylphthalic 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
GM7  "Create component"  2018-05-29  RCSB  
GM7  "Initial release"   2019-05-29  RCSB  
##
