data_BZ2
# 
_chem_comp.id                                    BZ2 
_chem_comp.name                                  "1-benzofuran-2-carboxylic acid" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C9 H6 O3" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2009-08-11 
_chem_comp.pdbx_modified_date                    2011-11-17 
_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                        162.142 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     BZ2 
_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        3IME 
_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 
BZ2 OAA  OAA  O 0 1 N N N 15.339 12.919 3.530 -3.309 -1.113 -0.000 OAA  BZ2 1  
BZ2 OAB  OAB  O 0 1 N N N 15.768 11.045 2.429 -3.268 1.109  0.002  OAB  BZ2 2  
BZ2 CAC  CAC  C 0 1 Y N N 13.844 9.169  8.710 3.364  0.639  -0.002 CAC  BZ2 3  
BZ2 CAD  CAD  C 0 1 Y N N 13.977 7.968  8.018 3.305  -0.748 0.003  CAD  BZ2 4  
BZ2 CAE  CAE  C 0 1 Y N N 14.062 10.345 8.022 2.217  1.381  -0.001 CAE  BZ2 5  
BZ2 CAF  CAF  C 0 1 Y N N 14.320 7.939  6.670 2.092  -1.402 0.003  CAF  BZ2 6  
BZ2 CAG  CAG  C 0 1 Y N N 14.679 11.302 5.810 -0.411 1.199  0.000  CAG  BZ2 7  
BZ2 OAH  OAH  O 0 1 Y N N 14.891 9.421  4.655 -0.391 -1.015 -0.004 OAH  BZ2 8  
BZ2 CAI  CAI  C 0 1 N N N 15.355 11.663 3.424 -2.648 0.063  0.001  CAI  BZ2 9  
BZ2 CAJ  CAJ  C 0 1 Y N N 14.956 10.794 4.614 -1.180 0.079  -0.000 CAJ  BZ2 10 
BZ2 CAK  CAK  C 0 1 Y N N 14.408 10.321 6.668 0.976  0.738  -0.001 CAK  BZ2 11 
BZ2 CAL  CAL  C 0 1 Y N N 14.540 9.122  5.971 0.911  -0.669 -0.002 CAL  BZ2 12 
BZ2 HOAA HOAA H 0 0 N N N 15.689 13.309 2.737 -4.275 -1.073 0.001  HOAA BZ2 13 
BZ2 HAC  HAC  H 0 1 N N N 13.578 9.180  9.757 4.324  1.135  -0.001 HAC  BZ2 14 
BZ2 HAD  HAD  H 0 1 N N N 13.810 7.037  8.540 4.220  -1.321 0.006  HAD  BZ2 15 
BZ2 HAE  HAE  H 0 1 N N N 13.965 11.291 8.534 2.268  2.459  0.001  HAE  BZ2 16 
BZ2 HAF  HAF  H 0 1 N N N 14.416 6.991  6.162 2.058  -2.481 0.006  HAF  BZ2 17 
BZ2 HAG  HAG  H 0 1 N N N 14.674 12.355 6.050 -0.754 2.223  0.001  HAG  BZ2 18 
# 
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 
BZ2 CAI OAA  SING N N 1  
BZ2 OAA HOAA SING N N 2  
BZ2 OAB CAI  DOUB N N 3  
BZ2 CAD CAC  DOUB Y N 4  
BZ2 CAE CAC  SING Y N 5  
BZ2 CAC HAC  SING N N 6  
BZ2 CAF CAD  SING Y N 7  
BZ2 CAD HAD  SING N N 8  
BZ2 CAK CAE  DOUB Y N 9  
BZ2 CAE HAE  SING N N 10 
BZ2 CAL CAF  DOUB Y N 11 
BZ2 CAF HAF  SING N N 12 
BZ2 CAJ CAG  DOUB Y N 13 
BZ2 CAG CAK  SING Y N 14 
BZ2 CAG HAG  SING N N 15 
BZ2 CAJ OAH  SING Y N 16 
BZ2 OAH CAL  SING Y N 17 
BZ2 CAI CAJ  SING N N 18 
BZ2 CAL CAK  SING Y 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 
BZ2 SMILES           ACDLabs              11.02 "O=C(O)c2oc1ccccc1c2"                                             
BZ2 SMILES_CANONICAL CACTVS               3.352 "OC(=O)c1oc2ccccc2c1"                                             
BZ2 SMILES           CACTVS               3.352 "OC(=O)c1oc2ccccc2c1"                                             
BZ2 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "c1ccc2c(c1)cc(o2)C(=O)O"                                         
BZ2 SMILES           "OpenEye OEToolkits" 1.7.0 "c1ccc2c(c1)cc(o2)C(=O)O"                                         
BZ2 InChI            InChI                1.03  "InChI=1S/C9H6O3/c10-9(11)8-5-6-3-1-2-4-7(6)12-8/h1-5H,(H,10,11)" 
BZ2 InChIKey         InChI                1.03  OFFSPAZVIVZPHU-UHFFFAOYSA-N                                       
# 
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 
BZ2 "SYSTEMATIC NAME" ACDLabs              11.02 "1-benzofuran-2-carboxylic acid" 
BZ2 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.6.1 "1-benzofuran-2-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 
BZ2 "Modify synonyms"      2011-02-22 RCSB 
BZ2 "Modify aromatic_flag" 2011-06-04 RCSB 
BZ2 "Modify descriptor"    2011-06-04 RCSB 
#