data_FEP
# 
_chem_comp.id                                    FEP 
_chem_comp.name                                  "[(4-{4-[4-(DIFLUORO-PHOSPHONO-METHYL)-PHENYL]-BUTYL}-PHENYL)-DIFLUORO-METHYL]-PHOSPHONIC ACID" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C18 H20 F4 O6 P2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2001-11-06 
_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                        470.289 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     FEP 
_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   N 
_chem_comp.pdbx_model_coordinates_db_code        1KAV 
_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 
FEP C1   C1   C 0 1 N N N 32.565 10.376 90.186 -0.944 0.145  1.671  C1   FEP 1  
FEP C2   C2   C 0 1 N N N 33.923 10.112 90.090 0.243  -0.041 0.724  C2   FEP 2  
FEP C3   C3   C 0 1 N N N 34.626 9.885  91.270 -0.243 0.026  -0.724 C3   FEP 3  
FEP C4   C4   C 0 1 N N N 34.667 10.842 92.279 0.943  -0.161 -1.670 C4   FEP 4  
FEP C5   C5   C 0 1 N N N 28.471 10.817 86.684 0.893  -0.113 7.143  C5   FEP 5  
FEP C6   C6   C 0 1 Y N N 31.796 10.630 89.071 -0.464 0.078  3.098  C6   FEP 6  
FEP C7   C7   C 0 1 Y N N 31.433 9.550  88.264 -0.061 1.230  3.747  C7   FEP 7  
FEP C8   C8   C 0 1 Y N N 30.287 9.597  87.477 0.377  1.168  5.056  C8   FEP 8  
FEP C9   C9   C 0 1 Y N N 29.475 10.727 87.481 0.414  -0.045 5.716  C9   FEP 9  
FEP C10  C10  C 0 1 Y N N 29.846 11.813 88.287 0.016  -1.198 5.065  C10  FEP 10 
FEP C11  C11  C 0 1 Y N N 30.998 11.775 89.081 -0.427 -1.136 3.757  C11  FEP 11 
FEP C12  C12  C 0 1 N N N 37.637 10.739 96.857 -0.896 0.098  -7.142 C12  FEP 12 
FEP C13  C13  C 0 1 Y N N 35.394 10.619 93.450 0.463  -0.093 -3.097 C13  FEP 13 
FEP C14  C14  C 0 1 Y N N 34.810 10.938 94.678 0.426  1.120  -3.757 C14  FEP 14 
FEP C15  C15  C 0 1 Y N N 35.584 11.011 95.835 -0.013 1.182  -5.066 C15  FEP 15 
FEP C16  C16  C 0 1 Y N N 36.959 10.764 95.779 -0.415 0.030  -5.716 C16  FEP 16 
FEP C17  C17  C 0 1 Y N N 37.556 10.439 94.532 -0.377 -1.183 -5.056 C17  FEP 17 
FEP C18  C18  C 0 1 Y N N 36.773 10.370 93.380 0.066  -1.246 -3.748 C18  FEP 18 
FEP F1   F1   F 0 1 N N N 28.062 9.348  86.414 1.807  0.919  7.378  F1   FEP 19 
FEP F2   F2   F 0 1 N N N 27.631 11.301 87.290 1.514  -1.346 7.369  F2   FEP 20 
FEP P1   P1   P 0 1 N N N 28.403 11.417 84.888 -0.528 0.065  8.271  P1   FEP 21 
FEP OP1  OP1  O 0 1 N N N 28.813 12.946 84.881 -0.073 -0.104 9.669  OP1  FEP 22 
FEP OP2  OP2  O 0 1 N N N 26.940 11.201 84.266 -1.631 -1.054 7.925  OP2  FEP 23 
FEP OP3  OP3  O 0 1 N N N 29.460 10.555 84.051 -1.174 1.529  8.091  OP3  FEP 24 
FEP F3   F3   F 0 1 N N N 37.709 9.231  97.199 -1.787 -0.952 -7.385 F3   FEP 25 
FEP F4   F4   F 0 1 N N N 38.674 11.088 96.575 -1.545 1.318  -7.358 F4   FEP 26 
FEP P2   P2   P 0 1 N N N 37.206 11.369 98.615 0.528  -0.040 -8.271 P2   FEP 27 
FEP OP4  OP4  O 0 1 N N N 37.181 12.995 98.601 0.061  0.065  -9.671 OP4  FEP 28 
FEP OP5  OP5  O 0 1 N N N 38.337 10.865 99.669 1.574  1.144  -7.963 OP5  FEP 29 
FEP OP6  OP6  O 0 1 N N N 35.749 10.808 99.055 1.250  -1.462 -8.052 OP6  FEP 30 
FEP HC11 1HC1 H 0 0 N N N 32.542 11.337 90.720 -1.676 -0.642 1.496  HC11 FEP 31 
FEP HC12 2HC1 H 0 0 N N N 32.123 9.484  90.653 -1.404 1.116  1.488  HC12 FEP 32 
FEP HC21 1HC2 H 0 0 N N N 34.360 11.032 89.674 0.975  0.746  0.899  HC21 FEP 33 
FEP HC22 2HC2 H 0 0 N N N 34.027 9.204  89.479 0.703  -1.012 0.907  HC22 FEP 34 
FEP HC31 1HC3 H 0 0 N N N 35.671 9.838  90.930 -0.976 -0.761 -0.899 HC31 FEP 35 
FEP HC32 2HC3 H 0 0 N N N 34.169 8.993  91.723 -0.704 0.997  -0.907 HC32 FEP 36 
FEP HC41 1HC4 H 0 0 N N N 33.626 10.877 92.633 1.675  0.627  -1.496 HC41 FEP 37 
FEP HC42 2HC4 H 0 0 N N N 35.104 11.742 91.821 1.403  -1.131 -1.488 HC42 FEP 38 
FEP HC7  HC7  H 0 1 N N N 32.051 8.665  88.251 -0.090 2.178  3.231  HC7  FEP 39 
FEP HC8  HC8  H 0 1 N N N 30.026 8.751  86.859 0.692  2.068  5.563  HC8  FEP 40 
FEP H10  H10  H 0 1 N N N 29.229 12.699 88.295 0.045  -2.147 5.581  H10  FEP 41 
FEP H11  H11  H 0 1 N N N 31.266 12.622 89.695 -0.741 -2.036 3.250  H11  FEP 42 
FEP H14  H14  H 0 1 N N N 33.749 11.130 94.732 0.741  2.020  -3.250 H14  FEP 43 
FEP H15  H15  H 0 1 N N N 35.120 11.259 96.778 -0.043 2.131  -5.582 H15  FEP 44 
FEP H17  H17  H 0 1 N N N 38.617 10.245 94.476 -0.692 -2.083 -5.563 H17  FEP 45 
FEP H18  H18  H 0 1 N N N 37.229 10.124 92.432 0.096  -2.195 -3.233 H18  FEP 46 
FEP HO2  HO2  H 0 1 N N N 26.300 11.158 84.967 -2.364 -0.924 8.542  HO2  FEP 47 
FEP HO3  HO3  H 0 1 N N N 29.114 10.384 83.183 -1.457 1.598  7.169  HO3  FEP 48 
FEP HO5  HO5  H 0 1 N N N 39.168 10.767 99.219 2.310  1.034  -8.580 HO5  FEP 49 
FEP HO6  HO6  H 0 1 N N N 35.723 10.698 99.998 1.615  -1.455 -7.156 HO6  FEP 50 
# 
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 
FEP C1  C2   SING N N 1  
FEP C1  C6   SING N N 2  
FEP C1  HC11 SING N N 3  
FEP C1  HC12 SING N N 4  
FEP C2  C3   SING N N 5  
FEP C2  HC21 SING N N 6  
FEP C2  HC22 SING N N 7  
FEP C3  C4   SING N N 8  
FEP C3  HC31 SING N N 9  
FEP C3  HC32 SING N N 10 
FEP C4  C13  SING N N 11 
FEP C4  HC41 SING N N 12 
FEP C4  HC42 SING N N 13 
FEP C5  C9   SING N N 14 
FEP C5  F1   SING N N 15 
FEP C5  F2   SING N N 16 
FEP C5  P1   SING N N 17 
FEP C6  C7   DOUB Y N 18 
FEP C6  C11  SING Y N 19 
FEP C7  C8   SING Y N 20 
FEP C7  HC7  SING N N 21 
FEP C8  C9   DOUB Y N 22 
FEP C8  HC8  SING N N 23 
FEP C9  C10  SING Y N 24 
FEP C10 C11  DOUB Y N 25 
FEP C10 H10  SING N N 26 
FEP C11 H11  SING N N 27 
FEP C12 C16  SING N N 28 
FEP C12 F3   SING N N 29 
FEP C12 F4   SING N N 30 
FEP C12 P2   SING N N 31 
FEP C13 C14  DOUB Y N 32 
FEP C13 C18  SING Y N 33 
FEP C14 C15  SING Y N 34 
FEP C14 H14  SING N N 35 
FEP C15 C16  DOUB Y N 36 
FEP C15 H15  SING N N 37 
FEP C16 C17  SING Y N 38 
FEP C17 C18  DOUB Y N 39 
FEP C17 H17  SING N N 40 
FEP C18 H18  SING N N 41 
FEP P1  OP1  DOUB N N 42 
FEP P1  OP2  SING N N 43 
FEP P1  OP3  SING N N 44 
FEP OP2 HO2  SING N N 45 
FEP OP3 HO3  SING N N 46 
FEP P2  OP4  DOUB N N 47 
FEP P2  OP5  SING N N 48 
FEP P2  OP6  SING N N 49 
FEP OP5 HO5  SING N N 50 
FEP OP6 HO6  SING N N 51 
# 
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 
FEP SMILES           ACDLabs              10.04 FC(F)(c1ccc(cc1)CCCCc2ccc(cc2)C(F)(F)P(=O)(O)O)P(=O)(O)O                                                                                                             
FEP InChI            InChI                1.02b InChI=1/C18H20F4O6P2/c19-17(20,29(23,24)25)15-9-5-13(6-10-15)3-1-2-4-14-7-11-16(12-8-14)18(21,22)30(26,27)28/h5-12H,1-4H2,(H2,23,24,25)(H2,26,27,28)/f/h23-24,26-27H 
FEP InChIKey         InChI                1.02b SRHSAABKYJDBDV-ZBUAWQLQCI                                                                                                                                            
FEP SMILES_CANONICAL CACTVS               3.341 O[P](O)(=O)C(F)(F)c1ccc(CCCCc2ccc(cc2)C(F)(F)[P](O)(O)=O)cc1                                                                                                         
FEP SMILES           CACTVS               3.341 O[P](O)(=O)C(F)(F)c1ccc(CCCCc2ccc(cc2)C(F)(F)[P](O)(O)=O)cc1                                                                                                         
FEP SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 c1cc(ccc1CCCCc2ccc(cc2)C(F)(F)P(=O)(O)O)C(F)(F)P(=O)(O)O                                                                                                             
FEP SMILES           "OpenEye OEToolkits" 1.5.0 c1cc(ccc1CCCCc2ccc(cc2)C(F)(F)P(=O)(O)O)C(F)(F)P(=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 
FEP "SYSTEMATIC NAME" ACDLabs              10.04 "{butane-1,4-diylbis[benzene-4,1-diyl(difluoromethanediyl)]}bis(phosphonic acid)"           
FEP "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "[[4-[4-[4-(difluoro-phosphono-methyl)phenyl]butyl]phenyl]-difluoro-methyl]phosphonic acid" 
# 
