data_FFD # _chem_comp.id FFD _chem_comp.name "(1R)-1,4-anhydro-2-deoxy-1-(3-fluorophenyl)-5-O-phosphono-D-erythro-pentitol" _chem_comp.type "DNA LINKING" _chem_comp.pdbx_type ATOMN _chem_comp.formula "C11 H14 F O6 P" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2007-04-16 _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 292.197 _chem_comp.one_letter_code N _chem_comp.three_letter_code FFD _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details "Corina V3.40" _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 FFD O3P O3P O 0 1 N Y N 41.808 -35.796 79.360 -5.210 0.162 0.061 O3P FFD 1 FFD C C C 0 1 Y N N 44.788 -31.779 81.328 3.840 -0.001 0.752 C FFD 2 FFD C1 C1 C 0 1 Y N N 46.018 -31.438 80.776 4.866 -0.843 0.361 C1 FFD 3 FFD F F F 0 1 N N N 46.162 -31.386 79.434 6.040 -0.834 1.030 F FFD 4 FFD C3 C3 C 0 1 Y N N 47.101 -31.151 81.603 4.690 -1.694 -0.717 C3 FFD 5 FFD C4 C4 C 0 1 Y N N 46.957 -31.204 82.983 3.489 -1.702 -1.401 C4 FFD 6 FFD C5 C5 C 0 1 Y N N 45.723 -31.539 83.537 2.464 -0.860 -1.010 C5 FFD 7 FFD C6 C6 C 0 1 Y N N 44.644 -31.830 82.704 2.639 -0.010 0.066 C6 FFD 8 FFD "C1'" C1* C 0 1 N N R 43.309 -32.194 83.299 1.519 0.901 0.496 "C1'" FFD 9 FFD "O4'" O4* O 0 1 N N N 42.839 -33.291 82.619 0.245 0.239 0.343 "O4'" FFD 10 FFD "C2'" C2* C 0 1 N N N 42.254 -31.109 83.090 1.441 2.132 -0.433 "C2'" FFD 11 FFD "C3'" C3* C 0 1 N N S 40.975 -31.890 82.869 -0.074 2.403 -0.572 "C3'" FFD 12 FFD "O3'" O3* O 0 1 N N N 40.043 -31.690 83.927 -0.401 3.698 -0.066 "O3'" FFD 13 FFD "C4'" C4* C 0 1 N N R 41.434 -33.352 82.871 -0.732 1.301 0.292 "C4'" FFD 14 FFD "C5'" C5* C 0 1 N N N 40.769 -34.234 81.830 -2.023 0.806 -0.365 "C5'" FFD 15 FFD "O5'" O5* O 0 1 N N N 41.047 -33.742 80.538 -2.635 -0.178 0.470 "O5'" FFD 16 FFD P P P 0 1 N N N 40.721 -34.639 79.262 -4.015 -0.916 0.089 P FFD 17 FFD O2P O2P O 0 1 N N N 39.388 -35.251 79.424 -4.338 -2.049 1.186 O2P FFD 18 FFD O1P O1P O 0 1 N N N 41.031 -33.819 78.062 -3.886 -1.544 -1.245 O1P FFD 19 FFD HOP3 3HOP H 0 0 N N N 42.025 -36.102 78.487 -5.352 0.613 0.905 HOP3 FFD 20 FFD H H H 0 1 N N N 43.949 -32.003 80.686 3.975 0.660 1.595 H FFD 21 FFD H3 H3 H 0 1 N N N 48.055 -30.887 81.170 5.490 -2.351 -1.024 H3 FFD 22 FFD H4 H4 H 0 1 N N N 47.798 -30.986 83.625 3.351 -2.366 -2.242 H4 FFD 23 FFD H5 H5 H 0 1 N N N 45.603 -31.573 84.610 1.526 -0.867 -1.545 H5 FFD 24 FFD "H1'" H1* H 0 1 N N N 43.463 -32.355 84.376 1.662 1.215 1.530 "H1'" FFD 25 FFD "H2'1" 1H2* H 0 0 N N N 42.494 -30.477 82.223 1.941 2.987 0.022 "H2'1" FFD 26 FFD "H2'2" 2H2* H 0 0 N N N 42.185 -30.415 83.941 1.882 1.907 -1.404 "H2'2" FFD 27 FFD "H3'" H3* H 0 1 N N N 40.466 -31.580 81.944 -0.384 2.309 -1.613 "H3'" FFD 28 FFD H3T H3T H 0 1 N Y N 40.507 -31.645 84.755 -0.014 4.427 -0.570 H3T FFD 29 FFD "H4'" H4* H 0 1 N N N 41.161 -33.814 83.831 -0.936 1.677 1.294 "H4'" FFD 30 FFD "H5'1" 1H5* H 0 0 N N N 39.681 -34.234 81.994 -2.706 1.645 -0.500 "H5'1" FFD 31 FFD "H5'2" 2H5* H 0 0 N N N 41.159 -35.259 81.920 -1.791 0.366 -1.335 "H5'2" FFD 32 FFD HOP2 2HOP H 0 0 N N N 39.210 -35.383 80.348 -5.157 -2.536 1.019 HOP2 FFD 33 # 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 FFD O1P P DOUB N N 1 FFD P O3P SING N N 2 FFD P O2P SING N N 3 FFD P "O5'" SING N N 4 FFD F C1 SING N N 5 FFD "O5'" "C5'" SING N N 6 FFD C1 C DOUB Y N 7 FFD C1 C3 SING Y N 8 FFD C C6 SING Y N 9 FFD C3 C4 DOUB Y N 10 FFD "C5'" "C4'" SING N N 11 FFD "O4'" "C4'" SING N N 12 FFD "O4'" "C1'" SING N N 13 FFD C6 "C1'" SING N N 14 FFD C6 C5 DOUB Y N 15 FFD "C3'" "C4'" SING N N 16 FFD "C3'" "C2'" SING N N 17 FFD "C3'" "O3'" SING N N 18 FFD C4 C5 SING Y N 19 FFD "C2'" "C1'" SING N N 20 FFD O3P HOP3 SING N N 21 FFD C H SING N N 22 FFD C3 H3 SING N N 23 FFD C4 H4 SING N N 24 FFD C5 H5 SING N N 25 FFD "C1'" "H1'" SING N N 26 FFD "C2'" "H2'1" SING N N 27 FFD "C2'" "H2'2" SING N N 28 FFD "C3'" "H3'" SING N N 29 FFD "O3'" H3T SING N N 30 FFD "C4'" "H4'" SING N N 31 FFD "C5'" "H5'1" SING N N 32 FFD "C5'" "H5'2" SING N N 33 FFD O2P HOP2 SING N N 34 # 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 FFD SMILES ACDLabs 10.04 "O=P(OCC2OC(c1cccc(F)c1)CC2O)(O)O" FFD SMILES_CANONICAL CACTVS 3.341 "O[C@H]1C[C@@H](O[C@@H]1CO[P](O)(O)=O)c2cccc(F)c2" FFD SMILES CACTVS 3.341 "O[CH]1C[CH](O[CH]1CO[P](O)(O)=O)c2cccc(F)c2" FFD SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "c1cc(cc(c1)F)[C@H]2C[C@@H]([C@H](O2)COP(=O)(O)O)O" FFD SMILES "OpenEye OEToolkits" 1.5.0 "c1cc(cc(c1)F)C2CC(C(O2)COP(=O)(O)O)O" FFD InChI InChI 1.03 "InChI=1S/C11H14FO6P/c12-8-3-1-2-7(4-8)10-5-9(13)11(18-10)6-17-19(14,15)16/h1-4,9-11,13H,5-6H2,(H2,14,15,16)/t9-,10+,11+/m0/s1" FFD InChIKey InChI 1.03 IUYVDQFSAYHTRM-HBNTYKKESA-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 FFD "SYSTEMATIC NAME" ACDLabs 10.04 "(1R)-1,4-anhydro-2-deoxy-1-(3-fluorophenyl)-5-O-phosphono-D-erythro-pentitol" FFD "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "[(2R,3S,5R)-5-(3-fluorophenyl)-3-hydroxy-oxolan-2-yl]methyl dihydrogen 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 FFD "Create component" 2007-04-16 RCSB FFD "Modify aromatic_flag" 2011-06-04 RCSB FFD "Modify descriptor" 2011-06-04 RCSB #