data_GNJ
#

_chem_comp.id                                   GNJ
_chem_comp.name                                 "4-hydroxy-8-sulfoquinoline-3-carboxylic acid"
_chem_comp.type                                 NON-POLYMER
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C10 H7 N O6 S"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        ?
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2018-05-30
_chem_comp.pdbx_modified_date                   2020-06-01
_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                       269.231
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    GNJ
_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       6DJG
_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
GNJ  C13  C1   C  0  1  Y  N  N  -7.602  -15.836  29.737   2.072   1.819  -0.015  C13  GNJ   1  
GNJ  C15  C2   C  0  1  Y  N  N  -8.453  -13.719  30.538  -0.205   2.560  -0.000  C15  GNJ   2  
GNJ  C17  C3   C  0  1  Y  N  N  -7.636  -12.818  32.665  -2.006   0.894  -0.002  C17  GNJ   3  
GNJ  C02  C4   C  0  1  N  N  N  -6.706  -11.942  34.878  -3.766  -0.869  -0.006  C02  GNJ   4  
GNJ  C04  C5   C  0  1  Y  N  N  -6.803  -12.989  33.770  -2.352  -0.463  -0.013  C04  GNJ   5  
GNJ  C05  C6   C  0  1  Y  N  N  -6.010  -14.128  33.848  -1.335  -1.432  -0.039  C05  GNJ   6  
GNJ  C07  C7   C  0  1  Y  N  N  -6.815  -14.920  31.830   0.326   0.182  -0.027  C07  GNJ   7  
GNJ  C08  C8   C  0  1  Y  N  N  -6.792  -15.934  30.857   1.691   0.512  -0.024  C08  GNJ   8  
GNJ  C14  C9   C  0  1  Y  N  N  -8.440  -14.728  29.578   1.128   2.842  -0.003  C14  GNJ   9  
GNJ  C16  C10  C  0  1  Y  N  N  -7.631  -13.824  31.676  -0.632   1.224  -0.009  C16  GNJ  10  
GNJ  N06  N1   N  0  1  Y  N  N  -6.025  -15.056  32.904  -0.070  -1.098  -0.036  N06  GNJ  11  
GNJ  O01  O1   O  0  1  N  N  N  -7.471  -10.954  34.906  -4.641  -0.026   0.009  O01  GNJ  12  
GNJ  O03  O2   O  0  1  N  N  N  -5.791  -12.039  35.728  -4.092  -2.177  -0.016  O03  GNJ  13  
GNJ  O10  O3   O  0  1  N  N  N  -6.099  -18.092  32.349   4.130  -0.225   0.699  O10  GNJ  14  
GNJ  O11  O4   O  0  1  N  N  N  -4.263  -16.933  31.091   2.392  -1.816   0.771  O11  GNJ  15  
GNJ  O12  O5   O  0  1  N  N  N  -5.782  -18.258  29.871   3.296  -0.938  -1.388  O12  GNJ  16  
GNJ  O18  O6   O  0  1  N  N  N  -8.340  -11.861  32.558  -2.955   1.857   0.023  O18  GNJ  17  
GNJ  S09  S1   S  0  1  N  N  N  -5.699  -17.373  31.091   2.908  -0.763  -0.032  S09  GNJ  18  
GNJ  H1   H1   H  0  1  N  N  N  -7.586  -16.614  28.988   3.124   2.066  -0.012  H1   GNJ  19  
GNJ  H2   H2   H  0  1  N  N  N  -9.092  -12.858  30.410  -0.929   3.361   0.013  H2   GNJ  20  
GNJ  H4   H4   H  0  1  N  N  N  -5.363  -14.260  34.703  -1.604  -2.478  -0.047  H4   GNJ  21  
GNJ  H5   H5   H  0  1  N  N  N  -9.078  -14.655  28.710   1.456   3.871   0.004  H5   GNJ  22  
GNJ  H6   H6   H  0  1  N  N  N  -5.819  -11.289  36.311  -5.034  -2.396  -0.011  H6   GNJ  23  
GNJ  H3   H3   H  0  1  N  N  N  -6.335  -18.988  32.141   4.864  -0.851   0.752  H3   GNJ  24  
GNJ  H7   H7   H  0  1  N  N  N  -8.234  -11.303  33.319  -3.218   2.127   0.914  H7   GNJ  25  
#   #
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
GNJ  C14  C13  SING  Y  N   1  
GNJ  C14  C15  DOUB  Y  N   2  
GNJ  C13  C08  DOUB  Y  N   3  
GNJ  O12  S09  DOUB  N  N   4  
GNJ  C15  C16  SING  Y  N   5  
GNJ  C08  S09  SING  N  N   6  
GNJ  C08  C07  SING  Y  N   7  
GNJ  S09  O11  DOUB  N  N   8  
GNJ  S09  O10  SING  N  N   9  
GNJ  C16  C07  SING  Y  N  10  
GNJ  C16  C17  DOUB  Y  N  11  
GNJ  C07  N06  DOUB  Y  N  12  
GNJ  O18  C17  SING  N  N  13  
GNJ  C17  C04  SING  Y  N  14  
GNJ  N06  C05  SING  Y  N  15  
GNJ  C04  C05  DOUB  Y  N  16  
GNJ  C04  C02  SING  N  N  17  
GNJ  C02  O01  DOUB  N  N  18  
GNJ  C02  O03  SING  N  N  19  
GNJ  C13  H1   SING  N  N  20  
GNJ  C15  H2   SING  N  N  21  
GNJ  C05  H4   SING  N  N  22  
GNJ  C14  H5   SING  N  N  23  
GNJ  O03  H6   SING  N  N  24  
GNJ  O10  H3   SING  N  N  25  
GNJ  O18  H7   SING  N  N  26  
#   #
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
GNJ  SMILES            ACDLabs               12.01  "c1c(c2ncc(c(c2cc1)O)C(=O)O)S(O)(=O)=O"  
GNJ  InChI             InChI                 1.03   "InChI=1S/C10H7NO6S/c12-9-5-2-1-3-7(18(15,16)17)8(5)11-4-6(9)10(13)14/h1-4H,(H,11,12)(H,13,14)(H,15,16,17)"  
GNJ  InChIKey          InChI                 1.03   FKTVHRZETGCILU-UHFFFAOYSA-N  
GNJ  SMILES_CANONICAL  CACTVS                3.385  "OC(=O)c1cnc2c(cccc2[S](O)(=O)=O)c1O"  
GNJ  SMILES            CACTVS                3.385  "OC(=O)c1cnc2c(cccc2[S](O)(=O)=O)c1O"  
GNJ  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.6  "c1cc2c(c(c1)S(=O)(=O)O)ncc(c2O)C(=O)O"  
GNJ  SMILES            "OpenEye OEToolkits"  2.0.6  "c1cc2c(c(c1)S(=O)(=O)O)ncc(c2O)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
GNJ  "SYSTEMATIC NAME"  ACDLabs               12.01  "4-hydroxy-8-sulfoquinoline-3-carboxylic acid"  
GNJ  "SYSTEMATIC NAME"  "OpenEye OEToolkits"  2.0.6  "4-oxidanyl-8-sulfo-quinoline-3-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
GNJ  "Create component"    2018-05-30  RCSB  
GNJ  "Modify value order"  2018-05-30  RCSB  
GNJ  "Initial release"     2019-05-29  RCSB  
GNJ  "Other modification"  2020-06-01  RCSB  
##
