data_B21
# 
_chem_comp.id                                    B21 
_chem_comp.name                                  "5-(2-METHOXYPHENYL)-2-FUROIC ACID" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C12 H10 O4" 
_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                        218.205 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     B21 
_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 
B21 CAL  CAL  C 0 1 N N N -6.713 0.558  10.394 -1.991 2.921  0.652  CAL  B21 1  
B21 OAP  OAP  O 0 1 N N N -5.543 -0.264 10.332 -1.268 1.698  0.497  OAP  B21 2  
B21 CAH  CAH  C 0 1 Y N N -5.533 -0.998 9.191  -1.981 0.603  0.126  CAH  B21 3  
B21 CAK  CAK  C 0 1 Y N N -6.703 -1.542 8.688  -3.346 0.702  -0.089 CAK  B21 4  
B21 CAI  CAI  C 0 1 Y N N -6.689 -2.308 7.528  -4.071 -0.413 -0.466 CAI  B21 5  
B21 CAJ  CAJ  C 0 1 Y N N -5.482 -2.530 6.859  -3.440 -1.635 -0.630 CAJ  B21 6  
B21 CAG  CAG  C 0 1 Y N N -4.314 -1.988 7.359  -2.083 -1.751 -0.420 CAG  B21 7  
B21 CAF  CAF  C 0 1 Y N N -4.326 -1.226 8.520  -1.338 -0.631 -0.045 CAF  B21 8  
B21 CAB  CAB  C 0 1 Y N N -3.124 -0.723 9.012  0.116  -0.746 0.176  CAB  B21 9  
B21 OAM  OAM  O 0 1 Y N N -2.023 -0.661 8.208  1.056  0.057  -0.350 OAM  B21 10 
B21 CAD  CAD  C 0 1 Y N N -2.799 -0.324 10.233 0.738  -1.691 0.960  CAD  B21 11 
B21 CAC  CAC  C 0 1 Y N N -1.504 -0.007 10.255 2.111  -1.440 0.891  CAC  B21 12 
B21 CAA  CAA  C 0 1 Y N N -1.027 -0.213 9.024  2.275  -0.345 0.068  CAA  B21 13 
B21 CAE  CAE  C 0 1 N N N 0.421  -0.029 8.576  3.550  0.275  -0.288 CAE  B21 14 
B21 OAO  OAO  O 0 1 N N N 0.676  -0.247 7.369  4.591  -0.178 0.151  OAO  B21 15 
B21 OAN  OAN  O 0 1 N N N 1.272  0.320  9.425  3.574  1.349  -1.104 OAN  B21 16 
B21 HAL1 1HAL H 0 0 N N N -6.958 0.769  11.445 -2.464 3.185  -0.294 HAL1 B21 17 
B21 HAL2 2HAL H 0 0 N N N -6.525 1.504  9.865  -2.756 2.796  1.418  HAL2 B21 18 
B21 HAL3 3HAL H 0 0 N N N -7.555 0.033  9.919  -1.305 3.713  0.949  HAL3 B21 19 
B21 HAK  HAK  H 0 1 N N N -7.637 -1.369 9.203  -3.845 1.651  0.038  HAK  B21 20 
B21 HAI  HAI  H 0 1 N N N -7.607 -2.730 7.145  -5.135 -0.331 -0.633 HAI  B21 21 
B21 HAJ  HAJ  H 0 1 N N N -5.463 -3.122 5.956  -4.015 -2.501 -0.924 HAJ  B21 22 
B21 HAG  HAG  H 0 1 N N N -3.382 -2.159 6.842  -1.595 -2.706 -0.548 HAG  B21 23 
B21 HAD  HAD  H 0 1 N N N -3.474 -0.265 11.074 0.256  -2.478 1.523  HAD  B21 24 
B21 HAC  HAC  H 0 1 N N N -0.945 0.349  11.108 2.893  -1.994 1.389  HAC  B21 25 
B21 HOAN HOAN H 0 0 N N N 2.124  0.390  9.010  4.462  1.689  -1.281 HOAN B21 26 
# 
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 
B21 CAL OAP  SING N N 1  
B21 CAL HAL1 SING N N 2  
B21 CAL HAL2 SING N N 3  
B21 CAL HAL3 SING N N 4  
B21 OAP CAH  SING N N 5  
B21 CAH CAF  DOUB Y N 6  
B21 CAH CAK  SING Y N 7  
B21 CAK CAI  DOUB Y N 8  
B21 CAK HAK  SING N N 9  
B21 CAI CAJ  SING Y N 10 
B21 CAI HAI  SING N N 11 
B21 CAJ CAG  DOUB Y N 12 
B21 CAJ HAJ  SING N N 13 
B21 CAG CAF  SING Y N 14 
B21 CAG HAG  SING N N 15 
B21 CAF CAB  SING N N 16 
B21 CAB OAM  SING Y N 17 
B21 CAB CAD  DOUB Y N 18 
B21 OAM CAA  SING Y N 19 
B21 CAD CAC  SING Y N 20 
B21 CAD HAD  SING N N 21 
B21 CAC CAA  DOUB Y N 22 
B21 CAC HAC  SING N N 23 
B21 CAA CAE  SING N N 24 
B21 CAE OAO  DOUB N N 25 
B21 CAE OAN  SING N N 26 
B21 OAN HOAN SING N N 27 
# 
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 
B21 SMILES           ACDLabs              10.04 O=C(O)c2oc(c1c(OC)cccc1)cc2                                                              
B21 InChI            InChI                1.02b InChI=1/C12H10O4/c1-15-9-5-3-2-4-8(9)10-6-7-11(16-10)12(13)14/h2-7H,1H3,(H,13,14)/f/h13H 
B21 InChIKey         InChI                1.02b CHWVDGYLKPLBES-NDKGDYFDCV                                                                
B21 SMILES_CANONICAL CACTVS               3.341 COc1ccccc1c2oc(cc2)C(O)=O                                                                
B21 SMILES           CACTVS               3.341 COc1ccccc1c2oc(cc2)C(O)=O                                                                
B21 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 COc1ccccc1c2ccc(o2)C(=O)O                                                                
B21 SMILES           "OpenEye OEToolkits" 1.5.0 COc1ccccc1c2ccc(o2)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 
B21 "SYSTEMATIC NAME" ACDLabs              10.04 "5-(2-methoxyphenyl)furan-2-carboxylic acid" 
B21 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "5-(2-methoxyphenyl)furan-2-carboxylic acid" 
# 
