data_FCD
# 
_chem_comp.id                                    FCD 
_chem_comp.name                                  "5-(2-CHLOROPHENYL)FURAN-2-CARBOXYLIC ACID" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C11 H7 Cl O3" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2004-10-05 
_chem_comp.pdbx_modified_date                    2008-10-14 
_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                        222.624 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     FCD 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   Y 
_chem_comp.pdbx_ideal_coordinates_details        ? 
_chem_comp.pdbx_ideal_coordinates_missing_flag   N 
_chem_comp.pdbx_model_coordinates_db_code        1XNZ 
_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 
FCD OA  OA  O  0 1 Y N N -1.743 -0.921 8.290  4.999  -1.452 3.023  OA  FCD 1  
FCD CA  CA  C  0 1 Y N N -0.672 -0.612 9.032  5.916  -2.216 3.674  CA  FCD 2  
FCD C   C   C  0 1 N N N 0.684  -0.412 8.463  7.111  -1.586 4.122  C   FCD 3  
FCD OB  OB  O  0 1 N N N 0.799  -0.548 7.232  7.974  -2.436 4.768  OB  FCD 4  
FCD CB  CB  C  0 1 Y N N -1.083 -0.524 10.376 5.478  -3.516 3.774  CB  FCD 5  
FCD CG  CG  C  0 1 Y N N -2.457 -0.799 10.400 4.212  -3.554 3.143  CG  FCD 6  
FCD CD  CD  C  0 1 Y N N -2.836 -1.044 9.065  3.974  -2.279 2.709  CD  FCD 7  
FCD OXT OXT O  0 1 N N N 1.629  -0.128 9.207  7.418  -0.378 3.979  OXT FCD 8  
FCD C1  C1  C  0 1 Y N N -4.146 -1.385 8.525  2.878  -1.652 2.002  C1  FCD 9  
FCD C2  C2  C  0 1 Y N N -5.370 -0.767 8.964  2.921  -1.631 0.608  C2  FCD 10 
FCD C3  C3  C  0 1 Y N N -6.591 -1.163 8.368  1.885  -1.036 -0.112 C3  FCD 11 
FCD C4  C4  C  0 1 Y N N -6.605 -2.152 7.356  0.807  -0.463 0.561  C4  FCD 12 
FCD C5  C5  C  0 1 Y N N -5.415 -2.764 6.919  0.764  -0.484 1.955  C5  FCD 13 
FCD C6  C6  C  0 1 Y N N -4.187 -2.380 7.503  1.800  -1.079 2.676  C6  FCD 14 
FCD CL2 CL2 CL 0 0 N N N ?      ?      ?      1.694  -1.075 4.402  CL2 FCD 15 
FCD HOB HOB H  0 1 N N N 1.667  -0.420 6.868  8.801  -2.011 5.081  HOB FCD 16 
FCD HB  HB  H  0 1 N N N -0.448 -0.285 11.246 6.003  -4.337 4.241  HB  FCD 17 
FCD HG  HG  H  0 1 N N N -3.108 -0.819 11.290 3.563  -4.410 3.027  HG  FCD 18 
FCD H2  H2  H  0 1 N N N -5.372 0.005  9.752  3.754  -2.073 0.066  H2  FCD 19 
FCD H3  H3  H  0 1 N N N -7.537 -0.698 8.694  1.918  -1.019 -1.198 H3  FCD 20 
FCD H4  H4  H  0 1 N N N -7.563 -2.452 6.899  0.000  0.000  -0.000 H4  FCD 21 
FCD H5  H5  H  0 1 N N N -5.444 -3.534 6.130  -0.084 -0.032 2.464  H5  FCD 22 
# 
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 
FCD OA CA  SING Y N 1  
FCD OA CD  SING Y N 2  
FCD CA C   SING N N 3  
FCD CA CB  DOUB Y N 4  
FCD C  OB  SING N N 5  
FCD C  OXT DOUB N N 6  
FCD OB HOB SING N N 7  
FCD CB CG  SING Y N 8  
FCD CB HB  SING N N 9  
FCD CG CD  DOUB Y N 10 
FCD CG HG  SING N N 11 
FCD CD C1  SING N N 12 
FCD C1 C2  DOUB Y N 13 
FCD C1 C6  SING Y N 14 
FCD C2 C3  SING Y N 15 
FCD C2 H2  SING N N 16 
FCD C3 C4  DOUB Y N 17 
FCD C3 H3  SING N N 18 
FCD C4 C5  SING Y N 19 
FCD C4 H4  SING N N 20 
FCD C5 C6  DOUB Y N 21 
FCD C5 H5  SING N N 22 
FCD C6 CL2 SING N N 23 
# 
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 
FCD SMILES           ACDLabs              10.04 O=C(O)c2oc(c1c(Cl)cccc1)cc2                                                       
FCD InChI            InChI                1.02b InChI=1/C11H7ClO3/c12-8-4-2-1-3-7(8)9-5-6-10(15-9)11(13)14/h1-6H,(H,13,14)/f/h13H 
FCD InChIKey         InChI                1.02b PJGGWIHXGHQXMM-NDKGDYFDCS                                                         
FCD SMILES_CANONICAL CACTVS               3.341 OC(=O)c1oc(cc1)c2ccccc2Cl                                                         
FCD SMILES           CACTVS               3.341 OC(=O)c1oc(cc1)c2ccccc2Cl                                                         
FCD SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 c1ccc(c(c1)c2ccc(o2)C(=O)O)Cl                                                     
FCD SMILES           "OpenEye OEToolkits" 1.5.0 c1ccc(c(c1)c2ccc(o2)C(=O)O)Cl                                                     
# 
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 
FCD "SYSTEMATIC NAME" ACDLabs              10.04 "5-(2-chlorophenyl)furan-2-carboxylic acid" 
FCD "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "5-(2-chlorophenyl)furan-2-carboxylic acid" 
# 
