data_KIJ
# 
_chem_comp.id                                    KIJ 
_chem_comp.name                                  "3,4-dihydroxy-5-(3-nitrophenoxy)benzoic acid" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C13 H9 N O7" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2013-05-09 
_chem_comp.pdbx_modified_date                    2014-05-09 
_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                        291.213 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     KIJ 
_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        4KIJ 
_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 
KIJ OAD OAD O 0  1 N N N -28.299 -17.343 53.030 -2.407 2.975  -0.272 OAD KIJ 1  
KIJ CAT CAT C 0  1 Y N N -28.730 -18.088 54.112 -2.327 1.623  -0.172 CAT KIJ 2  
KIJ CAP CAP C 0  1 Y N N -29.264 -19.381 53.909 -3.457 0.841  -0.394 CAP KIJ 3  
KIJ OAC OAC O 0  1 N N N -29.363 -19.873 52.648 -4.640 1.432  -0.712 OAC KIJ 4  
KIJ CAJ CAJ C 0  1 Y N N -29.678 -20.159 54.978 -3.379 -0.535 -0.293 CAJ KIJ 5  
KIJ CAQ CAQ C 0  1 Y N N -29.574 -19.640 56.256 -2.163 -1.142 0.032  CAQ KIJ 6  
KIJ CAN CAN C 0  1 N N N -29.994 -20.388 57.330 -2.076 -2.611 0.140  CAN KIJ 7  
KIJ OAB OAB O 0  1 N N N -29.323 -20.385 58.375 -3.169 -3.368 -0.075 OAB KIJ 8  
KIJ OAA OAA O 0  1 N N N -31.041 -21.059 57.268 -1.018 -3.137 0.424  OAA KIJ 9  
KIJ CAL CAL C 0  1 Y N N -29.059 -18.365 56.484 -1.029 -0.356 0.256  CAL KIJ 10 
KIJ CAS CAS C 0  1 Y N N -28.651 -17.558 55.424 -1.113 1.020  0.148  CAS KIJ 11 
KIJ OAM OAM O 0  1 N N N -28.096 -16.301 55.652 -0.009 1.786  0.360  OAM KIJ 12 
KIJ CAO CAO C 0  1 Y N N -28.712 -15.056 55.796 1.156  1.156  0.663  CAO KIJ 13 
KIJ CAK CAK C 0  1 Y N N -28.934 -14.426 57.040 2.021  0.769  -0.350 CAK KIJ 14 
KIJ CAH CAH C 0  1 Y N N -29.037 -14.348 54.654 1.485  0.904  1.987  CAH KIJ 15 
KIJ CAG CAG C 0  1 Y N N -29.610 -13.083 54.756 2.671  0.264  2.293  CAG KIJ 16 
KIJ CAI CAI C 0  1 Y N N -29.848 -12.480 55.984 3.529  -0.125 1.280  CAI KIJ 17 
KIJ CAR CAR C 0  1 Y N N -29.511 -13.144 57.147 3.205  0.130  -0.039 CAR KIJ 18 
KIJ NAU NAU N 1  1 N N N -29.798 -12.535 58.321 4.129  -0.283 -1.120 NAU KIJ 19 
KIJ OAF OAF O -1 1 N N N -30.359 -11.032 58.368 3.844  -0.059 -2.283 OAF KIJ 20 
KIJ OAE OAE O 0  1 N N N -29.742 -13.263 59.592 5.173  -0.847 -0.846 OAE KIJ 21 
KIJ H1  H1  H 0  1 N N N -27.970 -16.505 53.333 -2.230 3.315  -1.160 H1  KIJ 22 
KIJ H2  H2  H 0  1 N N N -29.738 -20.745 52.677 -4.778 1.552  -1.662 H2  KIJ 23 
KIJ H3  H3  H 0  1 N N N -30.074 -21.151 54.817 -4.256 -1.141 -0.466 H3  KIJ 24 
KIJ H4  H4  H 0  1 N N N -29.742 -20.939 59.023 -3.063 -4.326 0.007  H4  KIJ 25 
KIJ H5  H5  H 0  1 N N N -28.975 -17.998 57.496 -0.089 -0.822 0.508  H5  KIJ 26 
KIJ H6  H6  H 0  1 N N N -28.651 -14.946 57.944 1.769  0.968  -1.382 H6  KIJ 27 
KIJ H7  H7  H 0  1 N N N -28.846 -14.777 53.681 0.816  1.207  2.778  H7  KIJ 28 
KIJ H8  H8  H 0  1 N N N -29.877 -12.555 53.853 2.928  0.067  3.323  H8  KIJ 29 
KIJ H9  H9  H 0  1 N N N -30.294 -11.497 56.029 4.456  -0.625 1.521  H9  KIJ 30 
# 
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 
KIJ OAC CAP SING N N 1  
KIJ OAD CAT SING N N 2  
KIJ CAP CAT DOUB Y N 3  
KIJ CAP CAJ SING Y N 4  
KIJ CAT CAS SING Y N 5  
KIJ CAH CAG DOUB Y N 6  
KIJ CAH CAO SING Y N 7  
KIJ CAG CAI SING Y N 8  
KIJ CAJ CAQ DOUB Y N 9  
KIJ CAS OAM SING N N 10 
KIJ CAS CAL DOUB Y N 11 
KIJ OAM CAO SING N N 12 
KIJ CAO CAK DOUB Y N 13 
KIJ CAI CAR DOUB Y N 14 
KIJ CAQ CAL SING Y N 15 
KIJ CAQ CAN SING N N 16 
KIJ CAK CAR SING Y N 17 
KIJ CAR NAU SING N N 18 
KIJ OAA CAN DOUB N N 19 
KIJ CAN OAB SING N N 20 
KIJ NAU OAF SING N N 21 
KIJ NAU OAE DOUB N N 22 
KIJ OAD H1  SING N N 23 
KIJ OAC H2  SING N N 24 
KIJ CAJ H3  SING N N 25 
KIJ OAB H4  SING N N 26 
KIJ CAL H5  SING N N 27 
KIJ CAK H6  SING N N 28 
KIJ CAH H7  SING N N 29 
KIJ CAG H8  SING N N 30 
KIJ CAI H9  SING N N 31 
# 
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 
KIJ SMILES           ACDLabs              12.01 "[O-][N+](=O)c2cccc(Oc1cc(cc(O)c1O)C(=O)O)c2"                                                         
KIJ InChI            InChI                1.03  "InChI=1S/C13H9NO7/c15-10-4-7(13(17)18)5-11(12(10)16)21-9-3-1-2-8(6-9)14(19)20/h1-6,15-16H,(H,17,18)" 
KIJ InChIKey         InChI                1.03  GEHZMCJZQSUKMY-UHFFFAOYSA-N                                                                           
KIJ SMILES_CANONICAL CACTVS               3.370 "OC(=O)c1cc(O)c(O)c(Oc2cccc(c2)[N+]([O-])=O)c1"                                                       
KIJ SMILES           CACTVS               3.370 "OC(=O)c1cc(O)c(O)c(Oc2cccc(c2)[N+]([O-])=O)c1"                                                       
KIJ SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "c1cc(cc(c1)Oc2cc(cc(c2O)O)C(=O)O)[N+](=O)[O-]"                                                       
KIJ SMILES           "OpenEye OEToolkits" 1.7.6 "c1cc(cc(c1)Oc2cc(cc(c2O)O)C(=O)O)[N+](=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 
KIJ "SYSTEMATIC NAME" ACDLabs              12.01 "3,4-dihydroxy-5-(3-nitrophenoxy)benzoic acid"     
KIJ "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "3-(3-nitrophenoxy)-4,5-bis(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 
KIJ "Create component" 2013-05-09 RCSB 
KIJ "Initial release"  2014-05-14 RCSB 
# 
