data_1R2
# 
_chem_comp.id                                    1R2 
_chem_comp.name                                  "3-hydroxy-5-(3-nitrophenoxy)benzoic acid" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C13 H9 N O6" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2013-05-02 
_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                        275.214 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     1R2 
_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        4KI7 
_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 
1R2 OAA OAA O 0  1 N N N 27.278 12.526 51.619 -4.057 -2.595 0.326  OAA 1R2 1  
1R2 CAN CAN C 0  1 N N N 27.013 11.757 52.585 -4.303 -1.405 0.328  CAN 1R2 2  
1R2 OAC OAC O 0  1 N N N 27.945 11.088 53.121 -5.530 -0.971 0.676  OAC 1R2 3  
1R2 CAR CAR C 0  1 Y N N 25.681 11.603 53.032 -3.254 -0.433 -0.045 CAR 1R2 4  
1R2 CAK CAK C 0  1 Y N N 25.257 10.393 53.619 -1.980 -0.881 -0.401 CAK 1R2 5  
1R2 CAJ CAJ C 0  1 Y N N 24.743 12.641 52.892 -3.536 0.933  -0.049 CAJ 1R2 6  
1R2 CAO CAO C 0  1 Y N N 23.422 12.458 53.328 -2.549 1.841  -0.400 CAO 1R2 7  
1R2 OAD OAD O 0  1 N N N 22.531 13.469 53.189 -2.823 3.172  -0.404 OAD 1R2 8  
1R2 CAI CAI C 0  1 Y N N 23.022 11.248 53.919 -1.283 1.393  -0.747 CAI 1R2 9  
1R2 CAQ CAQ C 0  1 Y N N 23.937 10.197 54.076 -1.000 0.034  -0.750 CAQ 1R2 10 
1R2 OAM OAM O 0  1 N N N 23.542 8.990  54.637 0.240  -0.400 -1.096 OAM 1R2 11 
1R2 CAP CAP C 0  1 Y N N 23.504 8.047  53.618 1.274  -0.104 -0.265 CAP 1R2 12 
1R2 CAL CAL C 0  1 Y N N 24.622 7.258  53.246 2.575  -0.414 -0.637 CAL 1R2 13 
1R2 CAS CAS C 0  1 Y N N 24.540 6.324  52.192 3.624  -0.112 0.209  CAS 1R2 14 
1R2 NAT NAT N 1  1 N N N 25.580 5.529  51.800 5.011  -0.442 -0.186 NAT 1R2 15 
1R2 OAE OAE O -1 1 N N N 25.333 4.387  50.703 5.937  -0.177 0.559  OAE 1R2 16 
1R2 OAB OAB O 0  1 N N N 26.973 5.693  52.393 5.227  -0.980 -1.258 OAB 1R2 17 
1R2 CAH CAH C 0  1 Y N N 23.323 6.200  51.511 3.379  0.498  1.426  CAH 1R2 18 
1R2 CAF CAF C 0  1 Y N N 22.221 6.969  51.860 2.084  0.808  1.798  CAF 1R2 19 
1R2 CAG CAG C 0  1 Y N N 22.312 7.887  52.907 1.031  0.513  0.953  CAG 1R2 20 
1R2 H1  H1  H 0  1 N N N 28.766 11.280 52.683 -6.181 -1.644 0.917  H1  1R2 21 
1R2 H2  H2  H 0  1 N N N 25.969 9.587  53.722 -1.759 -1.938 -0.403 H2  1R2 22 
1R2 H3  H3  H 0  1 N N N 25.040 13.580 52.448 -4.521 1.283  0.220  H3  1R2 23 
1R2 H4  H4  H 0  1 N N N 21.686 13.196 53.527 -2.651 3.611  0.440  H4  1R2 24 
1R2 H5  H5  H 0  1 N N N 22.003 11.126 54.255 -0.517 2.103  -1.020 H5  1R2 25 
1R2 H6  H6  H 0  1 N N N 25.554 7.374  53.780 2.766  -0.891 -1.587 H6  1R2 26 
1R2 H7  H7  H 0  1 N N N 23.240 5.493  50.699 4.200  0.729  2.088  H7  1R2 27 
1R2 H8  H8  H 0  1 N N N 21.292 6.857  51.320 1.895  1.285  2.749  H8  1R2 28 
1R2 H9  H9  H 0  1 N N N 21.450 8.481  53.171 0.020  0.756  1.245  H9  1R2 29 
# 
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 
1R2 OAE NAT SING N N 1  
1R2 CAH CAF DOUB Y N 2  
1R2 CAH CAS SING Y N 3  
1R2 OAA CAN DOUB N N 4  
1R2 NAT CAS SING N N 5  
1R2 NAT OAB DOUB N N 6  
1R2 CAF CAG SING Y N 7  
1R2 CAS CAL DOUB Y N 8  
1R2 CAN CAR SING N N 9  
1R2 CAN OAC SING N N 10 
1R2 CAJ CAR DOUB Y N 11 
1R2 CAJ CAO SING Y N 12 
1R2 CAG CAP DOUB Y N 13 
1R2 CAR CAK SING Y N 14 
1R2 OAD CAO SING N N 15 
1R2 CAL CAP SING Y N 16 
1R2 CAO CAI DOUB Y N 17 
1R2 CAP OAM SING N N 18 
1R2 CAK CAQ DOUB Y N 19 
1R2 CAI CAQ SING Y N 20 
1R2 CAQ OAM SING N N 21 
1R2 OAC H1  SING N N 22 
1R2 CAK H2  SING N N 23 
1R2 CAJ H3  SING N N 24 
1R2 OAD H4  SING N N 25 
1R2 CAI H5  SING N N 26 
1R2 CAL H6  SING N N 27 
1R2 CAH H7  SING N N 28 
1R2 CAF H8  SING N N 29 
1R2 CAG H9  SING N N 30 
# 
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 
1R2 SMILES           ACDLabs              12.01 "O=C(O)c2cc(Oc1cccc(c1)[N+]([O-])=O)cc(O)c2"                                                     
1R2 InChI            InChI                1.03  "InChI=1S/C13H9NO6/c15-10-4-8(13(16)17)5-12(7-10)20-11-3-1-2-9(6-11)14(18)19/h1-7,15H,(H,16,17)" 
1R2 InChIKey         InChI                1.03  KGFXJYALKCBPSP-UHFFFAOYSA-N                                                                      
1R2 SMILES_CANONICAL CACTVS               3.370 "OC(=O)c1cc(O)cc(Oc2cccc(c2)[N+]([O-])=O)c1"                                                     
1R2 SMILES           CACTVS               3.370 "OC(=O)c1cc(O)cc(Oc2cccc(c2)[N+]([O-])=O)c1"                                                     
1R2 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "c1cc(cc(c1)Oc2cc(cc(c2)O)C(=O)O)[N+](=O)[O-]"                                                   
1R2 SMILES           "OpenEye OEToolkits" 1.7.6 "c1cc(cc(c1)Oc2cc(cc(c2)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 
1R2 "SYSTEMATIC NAME" ACDLabs              12.01 "3-hydroxy-5-(3-nitrophenoxy)benzoic acid"   
1R2 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "3-(3-nitrophenoxy)-5-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 
1R2 "Create component" 2013-05-02 RCSB 
1R2 "Initial release"  2014-05-14 RCSB 
# 
