data_FPG # _chem_comp.id FPG _chem_comp.name "(1S)-1-[(1R)-1-FLUOROETHYL]-1,5-DIMETHYLHEXYL TRIHYDROGEN DIPHOSPHATE" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C10 H23 F O7 P2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2007-01-24 _chem_comp.pdbx_modified_date 2011-06-04 _chem_comp.pdbx_ambiguous_flag ? _chem_comp.pdbx_release_status REL _chem_comp.pdbx_replaced_by ? _chem_comp.pdbx_replaces ? _chem_comp.formula_weight 336.231 _chem_comp.one_letter_code ? _chem_comp.three_letter_code FPG _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details "OpenEye/OEToolkits V1.4.2" _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 FPG C9 C9 C 0 1 N N N 19.996 58.395 -56.441 3.594 1.730 -5.463 C9 FPG 1 FPG C7 C7 C 0 1 N N N 21.155 57.561 -56.357 3.064 2.756 -4.461 C7 FPG 2 FPG C6 C6 C 0 1 N N N 21.296 56.539 -55.225 1.702 2.351 -3.868 C6 FPG 3 FPG C8 C8 C 0 1 N N N 22.110 57.588 -57.424 4.083 2.950 -3.334 C8 FPG 4 FPG C2 C2 C 0 1 N N N 22.096 54.594 -52.824 -3.185 1.095 -4.520 C2 FPG 5 FPG C1 C1 C 0 1 N N N 20.730 54.623 -52.399 -3.144 -0.212 -3.742 C1 FPG 6 FPG C10 C10 C 0 1 N N N 22.309 56.814 -51.703 -1.493 0.385 -6.278 C10 FPG 7 FPG C5 C5 C 0 1 N N N 22.693 55.917 -55.171 0.606 2.167 -4.924 C5 FPG 8 FPG C4 C4 C 0 1 N N N 23.454 56.349 -53.915 -0.715 1.740 -4.275 C4 FPG 9 FPG F F F 0 1 N N N 22.576 53.517 -53.448 -4.178 0.972 -5.451 F FPG 10 FPG C3 C3 C 0 1 N N S 22.910 55.699 -52.582 -1.878 1.458 -5.255 C3 FPG 11 FPG O1 O1 O 0 1 N N N 24.093 55.361 -51.842 -2.092 2.666 -6.000 O1 FPG 12 FPG PA PA P 0 1 N N S 24.096 54.408 -50.544 -2.516 4.010 -5.223 PA FPG 13 FPG O1A O1A O 0 1 N N N 25.491 54.692 -49.804 -1.519 4.470 -4.199 O1A FPG 14 FPG O2A O2A O 0 1 N N N 22.926 54.605 -49.661 -2.814 5.086 -6.394 O2A FPG 15 FPG O3A O3A O 0 1 N N N 24.177 52.905 -51.121 -3.985 3.698 -4.624 O3A FPG 16 FPG PB PB P 0 1 N N N 24.923 51.735 -50.302 -5.037 4.647 -3.848 PB FPG 17 FPG O2B O2B O 0 1 N N N 23.812 51.039 -49.373 -4.277 4.979 -2.461 O2B FPG 18 FPG O3B O3B O 0 1 N N N 25.362 50.657 -51.411 -5.496 5.843 -4.628 O3B FPG 19 FPG O1B O1B O 0 1 N N N 26.086 52.250 -49.545 -6.205 3.623 -3.403 O1B FPG 20 FPG H91 1H9 H 0 1 N N N 19.624 58.609 -55.428 2.951 1.665 -6.346 H91 FPG 21 FPG H92 2H9 H 0 1 N N N 20.259 59.338 -56.942 3.661 0.733 -5.014 H92 FPG 22 FPG H93 3H9 H 0 1 N N N 19.214 57.879 -57.017 4.594 2.009 -5.813 H93 FPG 23 FPG H7 H7 H 0 1 N N N 21.692 58.244 -55.682 2.951 3.716 -4.979 H7 FPG 24 FPG H61 1H6 H 0 1 N N N 21.103 57.048 -54.269 1.381 3.126 -3.160 H61 FPG 25 FPG H62 2H6 H 0 1 N N N 20.574 55.730 -55.410 1.809 1.424 -3.290 H62 FPG 26 FPG H81 1H8 H 0 1 N N N 21.582 57.595 -58.389 3.741 3.714 -2.628 H81 FPG 27 FPG H82 2H8 H 0 1 N N N 22.729 58.493 -57.339 4.243 2.020 -2.778 H82 FPG 28 FPG H83 3H8 H 0 1 N N N 22.752 56.697 -57.364 5.049 3.276 -3.735 H83 FPG 29 FPG H2 H2 H 0 1 N N N 23.036 54.083 -53.079 -3.483 1.900 -3.841 H2 FPG 30 FPG H11 1H1 H 0 1 N N N 20.688 54.630 -51.300 -2.910 -1.058 -4.396 H11 FPG 31 FPG H12 2H1 H 0 1 N N N 20.243 55.528 -52.791 -2.414 -0.180 -2.928 H12 FPG 32 FPG H13 3H1 H 0 1 N N N 20.209 53.732 -52.780 -4.129 -0.415 -3.309 H13 FPG 33 FPG H101 1H10 H 0 0 N N N 22.166 56.438 -50.679 -2.213 0.345 -7.103 H101 FPG 34 FPG H102 2H10 H 0 0 N N N 22.993 57.675 -51.685 -1.432 -0.609 -5.827 H102 FPG 35 FPG H103 3H10 H 0 0 N N N 21.339 57.125 -52.118 -0.525 0.617 -6.738 H103 FPG 36 FPG H51 1H5 H 0 1 N N N 22.593 54.822 -55.165 0.919 1.408 -5.647 H51 FPG 37 FPG H52 2H5 H 0 1 N N N 23.257 56.259 -56.051 0.471 3.109 -5.468 H52 FPG 38 FPG H41 1H4 H 0 1 N N N 24.506 56.050 -54.035 -1.035 2.513 -3.562 H41 FPG 39 FPG H42 2H4 H 0 1 N N N 23.325 57.437 -53.819 -0.542 0.848 -3.659 H42 FPG 40 FPG HO2A HO2A H 0 0 N N N 23.215 54.647 -48.757 -2.059 5.542 -6.823 HO2A FPG 41 FPG HO2B HO2B H 0 0 N N N 24.167 50.902 -48.503 -4.681 5.622 -1.840 HO2B FPG 42 FPG HO1B HO1B H 0 0 N N N 26.824 52.360 -50.133 -7.011 3.980 -2.972 HO1B FPG 43 # 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 FPG C9 C7 SING N N 1 FPG C9 H91 SING N N 2 FPG C9 H92 SING N N 3 FPG C9 H93 SING N N 4 FPG C7 C8 SING N N 5 FPG C7 C6 SING N N 6 FPG C7 H7 SING N N 7 FPG C6 C5 SING N N 8 FPG C6 H61 SING N N 9 FPG C6 H62 SING N N 10 FPG C8 H81 SING N N 11 FPG C8 H82 SING N N 12 FPG C8 H83 SING N N 13 FPG C2 F SING N N 14 FPG C2 C3 SING N N 15 FPG C2 C1 SING N N 16 FPG C2 H2 SING N N 17 FPG C1 H11 SING N N 18 FPG C1 H12 SING N N 19 FPG C1 H13 SING N N 20 FPG C10 C3 SING N N 21 FPG C10 H101 SING N N 22 FPG C10 H102 SING N N 23 FPG C10 H103 SING N N 24 FPG C5 C4 SING N N 25 FPG C5 H51 SING N N 26 FPG C5 H52 SING N N 27 FPG C4 C3 SING N N 28 FPG C4 H41 SING N N 29 FPG C4 H42 SING N N 30 FPG C3 O1 SING N N 31 FPG O1 PA SING N N 32 FPG PA O3A SING N N 33 FPG PA O1A DOUB N N 34 FPG PA O2A SING N N 35 FPG O2A HO2A SING N N 36 FPG O3A PB SING N N 37 FPG PB O3B DOUB N N 38 FPG PB O1B SING N N 39 FPG PB O2B SING N N 40 FPG O2B HO2B SING N N 41 FPG O1B HO1B SING N N 42 # 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 FPG SMILES ACDLabs 10.04 "O=P(OP(=O)(OC(C(F)C)(C)CCCC(C)C)O)(O)O" FPG SMILES_CANONICAL CACTVS 3.341 "CC(C)CCC[C@](C)(O[P@](O)(=O)O[P](O)(O)=O)[C@@H](C)F" FPG SMILES CACTVS 3.341 "CC(C)CCC[C](C)(O[P](O)(=O)O[P](O)(O)=O)[CH](C)F" FPG SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "CC(C)CCC[C@@](C)(C(C)F)O[P@@](=O)(O)OP(=O)(O)O" FPG SMILES "OpenEye OEToolkits" 1.5.0 "CC(C)CCCC(C)(C(C)F)OP(=O)(O)OP(=O)(O)O" FPG InChI InChI 1.03 "InChI=1S/C10H23FO7P2/c1-8(2)6-5-7-10(4,9(3)11)17-20(15,16)18-19(12,13)14/h8-9H,5-7H2,1-4H3,(H,15,16)(H2,12,13,14)/t9-,10+/m1/s1" FPG InChIKey InChI 1.03 JUOIVVAWJCVSPX-ZJUUUORDSA-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 FPG "SYSTEMATIC NAME" ACDLabs 10.04 "(1S)-1-[(1R)-1-fluoroethyl]-1,5-dimethylhexyl trihydrogen diphosphate" FPG "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "[(3S)-2-fluoro-3,7-dimethyl-octan-3-yl] phosphono hydrogen phosphate" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site FPG "Create component" 2007-01-24 RCSB FPG "Modify descriptor" 2011-06-04 RCSB #