data_1FL
# 
_chem_comp.id                                    1FL 
_chem_comp.name                                  "5-(2,4-DIFLUOROPHENYL)-2-HYDROXY-BENZOIC ACID" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C13 H8 F2 O3" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2005-07-26 
_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                        250.198 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     1FL 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   N 
_chem_comp.pdbx_ideal_coordinates_details        ? 
_chem_comp.pdbx_ideal_coordinates_missing_flag   Y 
_chem_comp.pdbx_model_coordinates_db_code        2BXE 
_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 
1FL FAT FAT F 0 1 N N N 9.824  2.036 -15.779 -1.178 1.523  1.339  FAT 1FL 1  
1FL CAN CAN C 0 1 Y N N 9.633  2.928 -14.778 -1.964 0.698  0.614  CAN 1FL 2  
1FL CAM CAM C 0 1 Y N N 10.762 3.216 -13.987 -3.322 0.940  0.520  CAM 1FL 3  
1FL CAF CAF C 0 1 Y N N 10.625 4.121 -12.951 -4.128 0.094  -0.223 CAF 1FL 4  
1FL FAE FAE F 0 1 N N N 11.713 4.398 -12.192 -5.456 0.330  -0.307 FAE 1FL 5  
1FL CAG CAG C 0 1 Y N N 9.430  4.767 -12.665 -3.577 -0.995 -0.880 CAG 1FL 6  
1FL CAH CAH C 0 1 Y N N 8.312  4.470 -13.463 -2.222 -1.242 -0.797 CAH 1FL 7  
1FL CAO CAO C 0 1 Y N N 8.366  3.553 -14.547 -1.406 -0.394 -0.051 CAO 1FL 8  
1FL CAP CAP C 0 1 Y N N 7.174  3.253 -15.374 0.052  -0.655 0.040  CAP 1FL 9  
1FL CAI CAI C 0 1 Y N N 7.194  3.381 -16.754 0.957  0.367  -0.213 CAI 1FL 10 
1FL CAJ CAJ C 0 1 Y N N 6.061  3.099 -17.556 2.328  0.117  -0.126 CAJ 1FL 11 
1FL CAC CAC C 0 1 N N N 6.135  3.249 -19.010 3.296  1.196  -0.393 CAC 1FL 12 
1FL OAD OAD O 0 1 N N N 7.288  3.664 -19.499 4.488  0.975  -0.316 OAD 1FL 13 
1FL OAB OAB O 0 1 N N N 5.165  3.008 -19.734 2.858  2.427  -0.722 OAB 1FL 14 
1FL CAQ CAQ C 0 1 Y N N 5.966  2.818 -14.786 0.512  -1.929 0.381  CAQ 1FL 15 
1FL CAR CAR C 0 1 Y N N 4.820  2.525 -15.545 1.865  -2.179 0.468  CAR 1FL 16 
1FL CAK CAK C 0 1 Y N N 4.881  2.663 -16.955 2.780  -1.167 0.212  CAK 1FL 17 
1FL OAL OAL O 0 1 N N N 3.766  2.374 -17.656 4.110  -1.418 0.298  OAL 1FL 18 
1FL HAM HAM H 0 1 N N N 11.732 2.731 -14.189 -3.756 1.787  1.031  HAM 1FL 19 
1FL HAG HAG H 0 1 N N N 9.360  5.492 -11.836 -4.210 -1.652 -1.458 HAG 1FL 20 
1FL HAH HAH H 0 1 N N N 7.354  4.969 -13.239 -1.795 -2.091 -1.310 HAH 1FL 21 
1FL HAI HAI H 0 1 N N N 8.124  3.714 -17.244 0.602  1.353  -0.476 HAI 1FL 22 
1FL HAD HAD H 0 1 N N N 7.336  3.761 -20.443 ?      ?      ?      HAD 1FL 23 
1FL HAQ HAQ H 0 1 N N N 5.920  2.704 -13.690 -0.195 -2.722 0.577  HAQ 1FL 24 
1FL HAR HAR H 0 1 N N N 3.890  2.194 -15.053 2.214  -3.166 0.733  HAR 1FL 25 
1FL HAL HAL H 0 1 N N N 2.962  2.077 -17.247 4.397  -1.708 -0.578 HAL 1FL 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 
1FL FAT CAN SING N N 1  
1FL CAN CAM DOUB Y N 2  
1FL CAN CAO SING Y N 3  
1FL CAM CAF SING Y N 4  
1FL CAM HAM SING N N 5  
1FL CAF FAE SING N N 6  
1FL CAF CAG DOUB Y N 7  
1FL CAG CAH SING Y N 8  
1FL CAG HAG SING N N 9  
1FL CAH CAO DOUB Y N 10 
1FL CAH HAH SING N N 11 
1FL CAO CAP SING N N 12 
1FL CAP CAI DOUB Y N 13 
1FL CAP CAQ SING Y N 14 
1FL CAI CAJ SING Y N 15 
1FL CAI HAI SING N N 16 
1FL CAJ CAC SING N N 17 
1FL CAJ CAK DOUB Y N 18 
1FL CAC OAD SING N N 19 
1FL CAC OAB DOUB N N 20 
1FL OAD HAD SING N N 21 
1FL CAQ CAR DOUB Y N 22 
1FL CAQ HAQ SING N N 23 
1FL CAR CAK SING Y N 24 
1FL CAR HAR SING N N 25 
1FL CAK OAL SING N N 26 
1FL OAL HAL 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 
1FL SMILES           ACDLabs              10.04 O=C(O)c1cc(ccc1O)c2ccc(F)cc2F                                                                 
1FL InChI            InChI                1.02b InChI=1/C13H8F2O3/c14-8-2-3-9(11(15)6-8)7-1-4-12(16)10(5-7)13(17)18/h1-6,16H,(H,17,18)/f/h17H 
1FL InChIKey         InChI                1.02b HUPFGZXOMWLGNK-HCKMINDGCL                                                                     
1FL SMILES_CANONICAL CACTVS               3.341 OC(=O)c1cc(ccc1O)c2ccc(F)cc2F                                                                 
1FL SMILES           CACTVS               3.341 OC(=O)c1cc(ccc1O)c2ccc(F)cc2F                                                                 
1FL SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 c1cc(c(cc1c2ccc(cc2F)F)C(=O)O)O                                                               
1FL SMILES           "OpenEye OEToolkits" 1.5.0 c1cc(c(cc1c2ccc(cc2F)F)C(=O)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 
1FL "SYSTEMATIC NAME" ACDLabs              10.04 
;2',4'-difluoro-4-hydroxybiphenyl-3-carboxylic acid
;
1FL "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "5-(2,4-difluorophenyl)-2-hydroxy-benzoic acid"      
# 
