data_6R6
#

_chem_comp.id                                   6R6
_chem_comp.name                                 "5-nitroanthranilic acid"
_chem_comp.type                                 NON-POLYMER
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C7 H6 N2 O4"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        "2-azanyl-5-nitro-benzoic acid"
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2016-05-31
_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                       182.134
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    6R6
_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       5K8N
_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
6R6  C01  C1  C   0  1  Y  N  N  65.223  100.264  -70.539   1.220   1.554   0.017  C01  6R6   1  
6R6  C02  C2  C   0  1  Y  N  N  65.138  100.830  -69.281  -0.043   2.110   0.023  C02  6R6   2  
6R6  C03  C3  C   0  1  Y  N  N  66.174  101.608  -68.815  -1.165   1.291   0.015  C03  6R6   3  
6R6  C04  C4  C   0  1  Y  N  N  67.298  101.827  -69.603  -1.006  -0.104  -0.001  C04  6R6   4  
6R6  C05  C5  C   0  1  Y  N  N  67.382  101.258  -70.861   0.280  -0.652  -0.007  C05  6R6   5  
6R6  C06  C6  C   0  1  Y  N  N  66.338  100.480  -71.321   1.380   0.177  -0.004  C06  6R6   6  
6R6  N07  N1  N   1  1  N  N  N  66.395   99.871  -72.623   2.741  -0.405  -0.012  N07  6R6   7  
6R6  O08  O1  O   0  1  N  N  N  65.963   98.794  -72.730   2.885  -1.615  -0.021  O08  6R6   8  
6R6  O09  O2  O  -1  1  N  N  N  66.944  100.523  -73.736   3.716   0.325  -0.009  O09  6R6   9  
6R6  C10  C7  C   0  1  N  N  N  68.454  102.686  -69.097  -2.187  -0.984  -0.009  C10  6R6  10  
6R6  O11  O3  O   0  1  N  N  N  68.518  102.933  -67.865  -2.033  -2.319   0.096  O11  6R6  11  
6R6  O12  O4  O   0  1  N  N  N  69.328  103.138  -69.897  -3.300  -0.507  -0.112  O12  6R6  12  
6R6  N13  N2  N   0  1  N  N  N  66.057  102.171  -67.490  -2.436   1.848   0.022  N13  6R6  13  
6R6  H1   H1  H   0  1  N  N  N  64.415   99.651  -70.910   2.089   2.195   0.024  H1   6R6  14  
6R6  H2   H2  H   0  1  N  N  N  64.265  100.663  -68.668  -0.159   3.184   0.036  H2   6R6  15  
6R6  H3   H3  H   0  1  N  N  N  68.254  101.420  -71.477   0.411  -1.724  -0.019  H3   6R6  16  
6R6  H4   H4  H   0  1  N  N  N  69.280  103.472  -67.689  -2.837  -2.856   0.085  H4   6R6  17  
6R6  H5   H5  H   0  1  N  N  N  65.182  101.901  -67.088  -2.545   2.808   0.115  H5   6R6  18  
6R6  H6   H6  H   0  1  N  N  N  66.805  101.834  -66.918  -3.216   1.278  -0.065  H6   6R6  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
6R6  O09  N07  SING  N  N   1  
6R6  O08  N07  DOUB  N  N   2  
6R6  N07  C06  SING  N  N   3  
6R6  C06  C05  DOUB  Y  N   4  
6R6  C06  C01  SING  Y  N   5  
6R6  C05  C04  SING  Y  N   6  
6R6  C01  C02  DOUB  Y  N   7  
6R6  O12  C10  DOUB  N  N   8  
6R6  C04  C10  SING  N  N   9  
6R6  C04  C03  DOUB  Y  N  10  
6R6  C02  C03  SING  Y  N  11  
6R6  C10  O11  SING  N  N  12  
6R6  C03  N13  SING  N  N  13  
6R6  C01  H1   SING  N  N  14  
6R6  C02  H2   SING  N  N  15  
6R6  C05  H3   SING  N  N  16  
6R6  O11  H4   SING  N  N  17  
6R6  N13  H5   SING  N  N  18  
6R6  N13  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
6R6  InChI             InChI                 1.03   "InChI=1S/C7H6N2O4/c8-6-2-1-4(9(12)13)3-5(6)7(10)11/h1-3H,8H2,(H,10,11)"  
6R6  InChIKey          InChI                 1.03   RUCHWTKMOWXHLU-UHFFFAOYSA-N  
6R6  SMILES_CANONICAL  CACTVS                3.385  "Nc1ccc(cc1C(O)=O)[N+]([O-])=O"  
6R6  SMILES            CACTVS                3.385  "Nc1ccc(cc1C(O)=O)[N+]([O-])=O"  
6R6  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.5  "c1cc(c(cc1[N+](=O)[O-])C(=O)O)N"  
6R6  SMILES            "OpenEye OEToolkits"  2.0.5  "c1cc(c(cc1[N+](=O)[O-])C(=O)O)N"  
#
_pdbx_chem_comp_identifier.comp_id          6R6
_pdbx_chem_comp_identifier.type             "SYSTEMATIC NAME"
_pdbx_chem_comp_identifier.program          "OpenEye OEToolkits"
_pdbx_chem_comp_identifier.program_version  2.0.5
_pdbx_chem_comp_identifier.identifier       "2-azanyl-5-nitro-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
6R6  "Create component"  2016-05-31  RCSB  
6R6  "Modify synonyms"   2016-06-01  RCSB  
6R6  "Initial release"   2016-10-05  RCSB  
6R6  "Modify synonyms"   2020-06-05  PDBE  
#
_pdbx_chem_comp_synonyms.ordinal     1
_pdbx_chem_comp_synonyms.comp_id     6R6
_pdbx_chem_comp_synonyms.name        "2-azanyl-5-nitro-benzoic acid"
_pdbx_chem_comp_synonyms.provenance  ?
_pdbx_chem_comp_synonyms.type        ?
##
