data_A18
# 
_chem_comp.id                                    A18 
_chem_comp.name                                  "5-(2-CHLOROBENZYL)-2-FUROIC ACID" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C12 H9 Cl O3" 
_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                        236.651 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A18 
_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 
A18 OAN  OAN  O  0 1 N N N 0.782  -0.099 7.333  -4.633 -0.240 -1.042 OAN  A18 1  
A18 CAE  CAE  C  0 1 N N N 0.588  -0.071 8.567  -3.840 0.409  -0.386 CAE  A18 2  
A18 OAO  OAO  O  0 1 N N N 1.488  0.102  9.420  -4.151 1.665  -0.002 OAO  A18 3  
A18 CAA  CAA  C  0 1 Y N N -0.854 -0.246 9.042  -2.551 -0.174 -0.007 CAA  A18 4  
A18 OAM  OAM  O  0 1 Y N N -1.921 -0.276 8.191  -1.587 0.433  0.715  OAM  A18 5  
A18 CAB  CAB  C  0 1 Y N N -1.269 -0.390 10.297 -2.117 -1.432 -0.318 CAB  A18 6  
A18 CAC  CAC  C  0 1 Y N N -2.595 -0.514 10.267 -0.838 -1.567 0.242  CAC  A18 7  
A18 CAD  CAD  C  0 1 Y N N -3.003 -0.447 9.000  -0.552 -0.402 0.866  CAD  A18 8  
A18 CAL  CAL  C  0 1 N N N -4.413 -0.534 8.416  0.722  -0.095 1.611  CAL  A18 9  
A18 CAK  CAK  C  0 1 Y N N -5.445 -0.782 9.517  1.725  0.509  0.663  CAK  A18 10 
A18 CAF  CAF  C  0 1 Y N N -5.959 -2.067 9.636  1.915  1.877  0.637  CAF  A18 11 
A18 CAG  CAG  C  0 1 Y N N -6.912 -2.363 10.603 2.836  2.432  -0.232 CAG  A18 12 
A18 CAH  CAH  C  0 1 Y N N -7.358 -1.368 11.464 3.566  1.618  -1.077 CAH  A18 13 
A18 CAI  CAI  C  0 1 Y N N -6.846 -0.081 11.351 3.377  0.249  -1.053 CAI  A18 14 
A18 CAJ  CAJ  C  0 1 Y N N -5.896 0.206  10.380 2.461  -0.307 -0.178 CAJ  A18 15 
A18 CLAP CLAP CL 0 0 N N N -5.275 1.815  10.237 2.229  -2.027 -0.141 CLAP A18 16 
A18 HOAO HOAO H  0 0 N N N 2.324  0.206  8.982  -5.015 2.005  -0.273 HOAO A18 17 
A18 HAB  HAB  H  0 1 N N N -0.646 -0.404 11.179 -2.654 -2.178 -0.886 HAB  A18 18 
A18 HAC  HAC  H  0 1 N N N -3.234 -0.647 11.127 -0.202 -2.438 0.188  HAC  A18 19 
A18 HAL1 1HAL H  0 0 N N N -4.650 0.413  7.910  0.512  0.610  2.415  HAL1 A18 20 
A18 HAL2 2HAL H  0 0 N N N -4.449 -1.372 7.704  1.128  -1.016 2.032  HAL2 A18 21 
A18 HAF  HAF  H  0 1 N N N -5.614 -2.844 8.970  1.344  2.514  1.297  HAF  A18 22 
A18 HAG  HAG  H  0 1 N N N -7.306 -3.365 10.685 2.984  3.502  -0.252 HAG  A18 23 
A18 HAH  HAH  H  0 1 N N N -8.099 -1.594 12.217 4.285  2.052  -1.757 HAH  A18 24 
A18 HAI  HAI  H  0 1 N N N -7.187 0.696  12.019 3.948  -0.387 -1.714 HAI  A18 25 
# 
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 
A18 OAN CAE  DOUB N N 1  
A18 CAE CAA  SING N N 2  
A18 CAE OAO  SING N N 3  
A18 OAO HOAO SING N N 4  
A18 CAA OAM  SING Y N 5  
A18 CAA CAB  DOUB Y N 6  
A18 OAM CAD  SING Y N 7  
A18 CAB CAC  SING Y N 8  
A18 CAB HAB  SING N N 9  
A18 CAC CAD  DOUB Y N 10 
A18 CAC HAC  SING N N 11 
A18 CAD CAL  SING N N 12 
A18 CAL CAK  SING N N 13 
A18 CAL HAL1 SING N N 14 
A18 CAL HAL2 SING N N 15 
A18 CAK CAF  DOUB Y N 16 
A18 CAK CAJ  SING Y N 17 
A18 CAF CAG  SING Y N 18 
A18 CAF HAF  SING N N 19 
A18 CAG CAH  DOUB Y N 20 
A18 CAG HAG  SING N N 21 
A18 CAH CAI  SING Y N 22 
A18 CAH HAH  SING N N 23 
A18 CAI CAJ  DOUB Y N 24 
A18 CAI HAI  SING N N 25 
A18 CAJ CLAP SING N N 26 
# 
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 
A18 SMILES           ACDLabs              10.04 Clc1ccccc1Cc2oc(cc2)C(=O)O                                                                
A18 InChI            InChI                1.02b InChI=1/C12H9ClO3/c13-10-4-2-1-3-8(10)7-9-5-6-11(16-9)12(14)15/h1-6H,7H2,(H,14,15)/f/h14H 
A18 InChIKey         InChI                1.02b YRUPEIZURHOLHV-YHMJCDSICG                                                                 
A18 SMILES_CANONICAL CACTVS               3.341 OC(=O)c1oc(Cc2ccccc2Cl)cc1                                                                
A18 SMILES           CACTVS               3.341 OC(=O)c1oc(Cc2ccccc2Cl)cc1                                                                
A18 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 c1ccc(c(c1)Cc2ccc(o2)C(=O)O)Cl                                                            
A18 SMILES           "OpenEye OEToolkits" 1.5.0 c1ccc(c(c1)Cc2ccc(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 
A18 "SYSTEMATIC NAME" ACDLabs              10.04 "5-(2-chlorobenzyl)furan-2-carboxylic acid"         
A18 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "5-[(2-chlorophenyl)methyl]furan-2-carboxylic acid" 
# 
