data_B23
# 
_chem_comp.id                                    B23 
_chem_comp.name                                  "5-(2-NITROPHENYL)-2-FUROIC ACID" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C11 H7 N O5" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2007-06-26 
_chem_comp.pdbx_modified_date                    2008-10-14 
_chem_comp.pdbx_ambiguous_flag                   ? 
_chem_comp.pdbx_release_status                   REL 
_chem_comp.pdbx_replaced_by                      ? 
_chem_comp.pdbx_replaces                         ? 
_chem_comp.formula_weight                        233.177 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     B23 
_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        ? 
_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 
B23 OAN  OAN  O 0  1 N N N 1.666  0.218  9.324  3.566  1.124  -1.226 OAN  B23 1  
B23 CAE  CAE  C 0  1 N N N 0.718  0.031  8.530  3.528  0.101  -0.347 CAE  B23 2  
B23 OAO  OAO  O 0  1 N N N 0.848  -0.097 7.294  4.562  -0.338 0.120  OAO  B23 3  
B23 CAA  CAA  C 0  1 Y N N -0.703 -0.056 9.091  2.244  -0.481 0.043  CAA  B23 4  
B23 OAM  OAM  O 0  1 Y N N -1.812 -0.206 8.313  1.029  -0.090 -0.398 OAM  B23 5  
B23 CAC  CAC  C 0  1 Y N N -1.051 0.007  10.372 2.063  -1.527 0.923  CAC  B23 6  
B23 CAD  CAD  C 0  1 Y N N -2.376 -0.101 10.431 0.685  -1.753 1.002  CAD  B23 7  
B23 CAB  CAB  C 0  1 Y N N -2.857 -0.230 9.194  0.081  -0.850 0.175  CAB  B23 8  
B23 CAF  CAF  C 0  1 Y N N -4.153 -0.455 8.747  -1.373 -0.729 -0.054 CAF  B23 9  
B23 CAG  CAG  C 0  1 Y N N -4.312 -1.287 7.648  -2.129 -1.861 -0.367 CAG  B23 10 
B23 CAJ  CAJ  C 0  1 Y N N -5.585 -1.634 7.192  -3.487 -1.741 -0.579 CAJ  B23 11 
B23 CAI  CAI  C 0  1 Y N N -6.702 -1.139 7.851  -4.100 -0.504 -0.482 CAI  B23 12 
B23 CAK  CAK  C 0  1 Y N N -6.544 -0.303 8.947  -3.356 0.621  -0.172 CAK  B23 13 
B23 CAH  CAH  C 0  1 Y N N -5.274 0.051  9.397  -1.999 0.515  0.048  CAH  B23 14 
B23 NAL  NAL  N 1  1 N N N -5.196 0.970  10.360 -1.206 1.719  0.386  NAL  B23 15 
B23 OAQ  OAQ  O -1 1 N N N -3.965 1.575  10.727 -1.753 2.803  0.474  OAQ  B23 16 
B23 OAP  OAP  O 0  1 N N N -6.389 1.418  10.985 -0.006 1.624  0.575  OAP  B23 17 
B23 HOAN HOAN H 0  0 N N N 2.484  0.246  8.841  4.458  1.441  -1.423 HOAN B23 18 
B23 HAC  HAC  H 0  1 N N N -0.381 0.124  11.211 2.836  -2.068 1.448  HAC  B23 19 
B23 HAD  HAD  H 0  1 N N N -2.967 -0.087 11.335 0.192  -2.504 1.602  HAD  B23 20 
B23 HAG  HAG  H 0  1 N N N -3.440 -1.671 7.139  -1.652 -2.827 -0.443 HAG  B23 21 
B23 HAJ  HAJ  H 0  1 N N N -5.700 -2.281 6.335  -4.073 -2.615 -0.822 HAJ  B23 22 
B23 HAI  HAI  H 0  1 N N N -7.692 -1.404 7.511  -5.163 -0.417 -0.649 HAI  B23 23 
B23 HAK  HAK  H 0  1 N N N -7.416 0.078  9.457  -3.840 1.583  -0.099 HAK  B23 24 
# 
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 
B23 OAN CAE  SING N N 1  
B23 OAN HOAN SING N N 2  
B23 CAE OAO  DOUB N N 3  
B23 CAE CAA  SING N N 4  
B23 CAA OAM  SING Y N 5  
B23 CAA CAC  DOUB Y N 6  
B23 OAM CAB  SING Y N 7  
B23 CAC CAD  SING Y N 8  
B23 CAC HAC  SING N N 9  
B23 CAD CAB  DOUB Y N 10 
B23 CAD HAD  SING N N 11 
B23 CAB CAF  SING N N 12 
B23 CAF CAG  SING Y N 13 
B23 CAF CAH  DOUB Y N 14 
B23 CAG CAJ  DOUB Y N 15 
B23 CAG HAG  SING N N 16 
B23 CAJ CAI  SING Y N 17 
B23 CAJ HAJ  SING N N 18 
B23 CAI CAK  DOUB Y N 19 
B23 CAI HAI  SING N N 20 
B23 CAK CAH  SING Y N 21 
B23 CAK HAK  SING N N 22 
B23 CAH NAL  SING N N 23 
B23 NAL OAQ  SING N N 24 
B23 NAL OAP  DOUB N N 25 
# 
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 
B23 SMILES           ACDLabs              10.04 O=C(O)c2oc(c1c([N+]([O-])=O)cccc1)cc2                                                   
B23 InChI            InChI                1.02b InChI=1/C11H7NO5/c13-11(14)10-6-5-9(17-10)7-3-1-2-4-8(7)12(15)16/h1-6H,(H,13,14)/f/h13H 
B23 InChIKey         InChI                1.02b XUFDYUSOQQYQRL-NDKGDYFDCN                                                               
B23 SMILES_CANONICAL CACTVS               3.341 OC(=O)c1oc(cc1)c2ccccc2[N+]([O-])=O                                                     
B23 SMILES           CACTVS               3.341 OC(=O)c1oc(cc1)c2ccccc2[N+]([O-])=O                                                     
B23 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 c1ccc(c(c1)c2ccc(o2)C(=O)O)[N+](=O)[O-]                                                 
B23 SMILES           "OpenEye OEToolkits" 1.5.0 c1ccc(c(c1)c2ccc(o2)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 
B23 "SYSTEMATIC NAME" ACDLabs              10.04 "5-(2-nitrophenyl)furan-2-carboxylic acid" 
B23 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "5-(2-nitrophenyl)furan-2-carboxylic acid" 
# 
