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 2011-06-04 _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 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" FEP InChI InChI 1.03 "InChI=1S/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)" FEP InChIKey InChI 1.03 SRHSAABKYJDBDV-UHFFFAOYSA-N # 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" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site FEP "Create component" 2001-11-06 RCSB FEP "Modify descriptor" 2011-06-04 RCSB #