data_F2P # _chem_comp.id F2P _chem_comp.name 1,6-DI-O-PHOSPHONO-D-ALLITOL _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C6 H16 O12 P2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2004-09-27 _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 342.132 _chem_comp.one_letter_code ? _chem_comp.three_letter_code F2P _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 1W8R _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site EBI # 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 F2P P1 P1 P 0 1 N N N 3.674 129.068 20.025 5.591 -0.053 -0.041 P1 F2P 1 F2P O1 O1 O 0 1 N N N 2.211 128.447 20.290 4.231 0.564 0.561 O1 F2P 2 F2P C1 C1 C 0 1 N N N 1.434 127.870 19.212 3.151 -0.061 -0.135 C1 F2P 3 F2P C2 C2 C 0 1 N N R 1.297 126.340 19.380 1.822 0.484 0.392 C2 F2P 4 F2P O2 O2 O 0 1 N N N 2.562 125.756 19.134 1.719 1.875 0.078 O2 F2P 5 F2P C3 C3 C 0 1 N N R 0.803 126.050 20.818 0.665 -0.273 -0.263 C3 F2P 6 F2P O3 O3 O 0 1 N N N -0.612 126.117 20.773 0.767 -1.663 0.050 O3 F2P 7 F2P C4 C4 C 0 1 N N S 1.181 124.737 21.516 -0.665 0.273 0.263 C4 F2P 8 F2P O4 O4 O 0 1 N N N 0.440 123.615 21.045 -0.767 1.663 -0.050 O4 F2P 9 F2P C5 C5 C 0 1 N N S 2.633 124.419 21.423 -1.822 -0.484 -0.392 C5 F2P 10 F2P O5 O5 O 0 1 N N N 3.445 125.390 22.009 -1.719 -1.875 -0.078 O5 F2P 11 F2P C6 C6 C 0 1 N N N 2.994 123.107 22.056 -3.151 0.061 0.135 C6 F2P 12 F2P O6 O6 O 0 1 N N N 3.764 122.550 21.000 -4.231 -0.564 -0.561 O6 F2P 13 F2P O11 O11 O 0 1 N N N 3.572 130.205 18.924 6.856 0.703 0.607 O11 F2P 14 F2P O12 O12 O 0 1 N N N 4.492 127.864 19.394 5.668 -1.623 0.308 O12 F2P 15 F2P O13 O13 O 0 1 N N N 4.253 129.558 21.409 5.608 0.128 -1.510 O13 F2P 16 F2P P6 P6 P 0 1 N N N 5.126 121.751 21.247 -5.591 0.053 0.041 P6 F2P 17 F2P O61 O61 O 0 1 N N N 6.057 122.536 22.241 -5.608 -0.128 1.510 O61 F2P 18 F2P O62 O62 O 0 1 N N N 4.762 120.335 21.833 -5.668 1.623 -0.308 O62 F2P 19 F2P O63 O63 O 0 1 N N N 5.780 121.646 19.806 -6.856 -0.703 -0.607 O63 F2P 20 F2P H1C1 1H1C H 0 0 N N N 1.855 128.137 18.215 3.190 -1.138 0.025 H1C1 F2P 21 F2P H1C2 2H1C H 0 0 N N N 0.438 128.363 19.115 3.234 0.152 -1.201 H1C2 F2P 22 F2P H2 H2 H 0 1 N N N 0.556 125.949 18.645 1.777 0.352 1.472 H2 F2P 23 F2P HA HA H 0 1 N N N 2.478 124.815 19.237 1.763 1.948 -0.885 HA F2P 24 F2P H3 H3 H 0 1 N N N 1.156 126.886 21.466 0.709 -0.140 -1.344 H3 F2P 25 F2P HB HB H 0 1 N N N -0.915 125.939 21.656 0.723 -1.736 1.014 HB F2P 26 F2P H4 H4 H 0 1 N N N 0.940 124.859 22.598 -0.709 0.140 1.344 H4 F2P 27 F2P HC HC H 0 1 N N N 0.674 122.802 21.477 -0.723 1.736 -1.014 HC F2P 28 F2P H5 H5 H 0 1 N N N 2.900 124.360 20.342 -1.777 -0.352 -1.472 H5 F2P 29 F2P HD HD H 0 1 N N N 4.371 125.187 21.950 -1.763 -1.948 0.885 HD F2P 30 F2P H6C1 1H6C H 0 0 N N N 2.143 122.488 22.424 -3.234 -0.152 1.201 H6C1 F2P 31 F2P H6C2 2H6C H 0 0 N N N 3.492 123.162 23.052 -3.190 1.138 -0.025 H6C2 F2P 32 F2P H11 H11 H 0 1 N N N 4.435 130.571 18.768 7.648 0.304 0.221 H11 F2P 33 F2P H12 H12 H 0 1 N N N 5.355 128.230 19.238 5.655 -1.696 1.272 H12 F2P 34 F2P H62 H62 H 0 1 N N N 5.572 119.860 21.980 -5.655 1.696 -1.272 H62 F2P 35 F2P H63 H63 H 0 1 N N N 6.590 121.171 19.953 -7.648 -0.304 -0.221 H63 F2P 36 # 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 F2P P1 O1 SING N N 1 F2P P1 O11 SING N N 2 F2P P1 O12 SING N N 3 F2P P1 O13 DOUB N N 4 F2P O1 C1 SING N N 5 F2P C1 C2 SING N N 6 F2P C1 H1C1 SING N N 7 F2P C1 H1C2 SING N N 8 F2P C2 O2 SING N N 9 F2P C2 C3 SING N N 10 F2P C2 H2 SING N N 11 F2P O2 HA SING N N 12 F2P C3 O3 SING N N 13 F2P C3 C4 SING N N 14 F2P C3 H3 SING N N 15 F2P O3 HB SING N N 16 F2P C4 O4 SING N N 17 F2P C4 C5 SING N N 18 F2P C4 H4 SING N N 19 F2P O4 HC SING N N 20 F2P C5 O5 SING N N 21 F2P C5 C6 SING N N 22 F2P C5 H5 SING N N 23 F2P O5 HD SING N N 24 F2P C6 O6 SING N N 25 F2P C6 H6C1 SING N N 26 F2P C6 H6C2 SING N N 27 F2P O6 P6 SING N N 28 F2P O11 H11 SING N N 29 F2P O12 H12 SING N N 30 F2P P6 O61 DOUB N N 31 F2P P6 O62 SING N N 32 F2P P6 O63 SING N N 33 F2P O62 H62 SING N N 34 F2P O63 H63 SING N N 35 # 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 F2P SMILES ACDLabs 10.04 "O=P(O)(O)OCC(O)C(O)C(O)C(O)COP(=O)(O)O" F2P SMILES_CANONICAL CACTVS 3.341 "O[C@H](CO[P](O)(O)=O)[C@@H](O)[C@@H](O)[C@@H](O)CO[P](O)(O)=O" F2P SMILES CACTVS 3.341 "O[CH](CO[P](O)(O)=O)[CH](O)[CH](O)[CH](O)CO[P](O)(O)=O" F2P SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "C([C@H]([C@H]([C@H]([C@H](COP(=O)(O)O)O)O)O)O)OP(=O)(O)O" F2P SMILES "OpenEye OEToolkits" 1.5.0 "C(C(C(C(C(COP(=O)(O)O)O)O)O)O)OP(=O)(O)O" F2P InChI InChI 1.03 "InChI=1S/C6H16O12P2/c7-3(1-17-19(11,12)13)5(9)6(10)4(8)2-18-20(14,15)16/h3-10H,1-2H2,(H2,11,12,13)(H2,14,15,16)/t3-,4+,5-,6+" F2P InChIKey InChI 1.03 WOYYTQHMNDWRCW-FBXFSONDSA-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 F2P "SYSTEMATIC NAME" ACDLabs 10.04 1,6-di-O-phosphono-D-allitol F2P "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "[(2R,3R,4S,5S)-2,3,4,5-tetrahydroxy-6-phosphonooxy-hexyl] 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 F2P "Create component" 2004-09-27 EBI F2P "Modify descriptor" 2011-06-04 RCSB #