data_FOC # _chem_comp.id FOC _chem_comp.name FUCITOL _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C6 H14 O5" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 1999-07-08 _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 166.172 _chem_comp.one_letter_code ? _chem_comp.three_letter_code FOC _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 1FUI _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 FOC C1 C1 C 0 1 N N N 107.093 24.916 75.433 0.569 0.476 -2.643 C1 FOC 1 FOC O1 O1 O 0 1 N N N 105.796 25.038 75.750 -0.196 0.495 -3.849 O1 FOC 2 FOC C2 C2 C 0 1 N N R 107.434 23.417 75.366 -0.344 0.136 -1.464 C2 FOC 3 FOC O2 O2 O 0 1 N N N 106.183 22.718 75.235 -0.935 -1.148 -1.674 O2 FOC 4 FOC C3 C3 C 0 1 N N S 108.347 23.024 74.179 0.475 0.115 -0.172 C3 FOC 5 FOC O3 O3 O 0 1 N N N 107.543 22.850 73.013 1.504 -0.870 -0.277 O3 FOC 6 FOC C4 C4 C 0 1 N N R 109.101 21.722 74.455 -0.439 -0.224 1.006 C4 FOC 7 FOC O4 O4 O 0 1 N N N 109.462 21.672 75.819 -1.467 0.762 1.110 O4 FOC 8 FOC C5 C5 C 0 1 N N S 110.352 21.543 73.631 0.380 -0.244 2.298 C5 FOC 9 FOC O5 O5 O 0 1 N N N 111.362 22.369 74.244 0.971 1.039 2.507 O5 FOC 10 FOC C6 C6 C 0 1 N N N 110.795 20.087 73.835 -0.533 -0.584 3.476 C6 FOC 11 FOC H11 1H1 H 0 1 N N N 107.359 25.459 74.496 1.019 1.455 -2.483 H11 FOC 12 FOC H12 2H1 H 0 1 N N N 107.759 25.477 76.128 1.354 -0.276 -2.722 H12 FOC 13 FOC HO1 HO1 H 0 1 N N N 105.585 25.963 75.791 0.415 0.712 -4.565 HO1 FOC 14 FOC H2 H2 H 0 1 N N N 108.001 23.151 76.288 -1.129 0.888 -1.384 H2 FOC 15 FOC HO2 HO2 H 0 1 N N N 106.393 21.792 75.193 -0.208 -1.782 -1.738 HO2 FOC 16 FOC H3 H3 H 0 1 N N N 109.094 23.838 74.031 0.925 1.095 -0.012 H3 FOC 17 FOC HO3 HO3 H 0 1 N N N 108.103 22.608 72.284 1.063 -1.719 -0.417 HO3 FOC 18 FOC H4 H4 H 0 1 N N N 108.402 20.899 74.172 -0.889 -1.203 0.846 H4 FOC 19 FOC HO4 HO4 H 0 1 N N N 109.930 20.863 75.990 -1.027 1.611 1.251 HO4 FOC 20 FOC H5 H5 H 0 1 N N N 110.196 21.792 72.555 1.165 -0.997 2.218 H5 FOC 21 FOC HO5 HO5 H 0 1 N N N 112.149 22.256 73.725 0.244 1.674 2.572 HO5 FOC 22 FOC H61 1H6 H 0 1 N N N 111.719 19.954 73.226 0.050 -0.599 4.397 H61 FOC 23 FOC H62 2H6 H 0 1 N N N 110.926 19.809 74.906 -1.318 0.167 3.556 H62 FOC 24 FOC H63 3H6 H 0 1 N N N 109.998 19.343 73.598 -0.983 -1.564 3.316 H63 FOC 25 # 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 FOC C1 O1 SING N N 1 FOC C1 C2 SING N N 2 FOC C1 H11 SING N N 3 FOC C1 H12 SING N N 4 FOC O1 HO1 SING N N 5 FOC C2 O2 SING N N 6 FOC C2 C3 SING N N 7 FOC C2 H2 SING N N 8 FOC O2 HO2 SING N N 9 FOC C3 O3 SING N N 10 FOC C3 C4 SING N N 11 FOC C3 H3 SING N N 12 FOC O3 HO3 SING N N 13 FOC C4 O4 SING N N 14 FOC C4 C5 SING N N 15 FOC C4 H4 SING N N 16 FOC O4 HO4 SING N N 17 FOC C5 O5 SING N N 18 FOC C5 C6 SING N N 19 FOC C5 H5 SING N N 20 FOC O5 HO5 SING N N 21 FOC C6 H61 SING N N 22 FOC C6 H62 SING N N 23 FOC C6 H63 SING N N 24 # 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 FOC SMILES ACDLabs 10.04 "OC(C(O)C)C(O)C(O)CO" FOC SMILES_CANONICAL CACTVS 3.341 "C[C@H](O)[C@@H](O)[C@@H](O)[C@H](O)CO" FOC SMILES CACTVS 3.341 "C[CH](O)[CH](O)[CH](O)[CH](O)CO" FOC SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "C[C@@H]([C@H]([C@H]([C@@H](CO)O)O)O)O" FOC SMILES "OpenEye OEToolkits" 1.5.0 "CC(C(C(C(CO)O)O)O)O" FOC InChI InChI 1.03 "InChI=1S/C6H14O5/c1-3(8)5(10)6(11)4(9)2-7/h3-11H,2H2,1H3/t3-,4+,5+,6-/m0/s1" FOC InChIKey InChI 1.03 SKCKOFZKJLZSFA-KCDKBNATSA-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 FOC "SYSTEMATIC NAME" ACDLabs 10.04 1-deoxy-D-galactitol FOC "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2R,3S,4R,5S)-hexane-1,2,3,4,5-pentol" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site FOC "Create component" 1999-07-08 RCSB FOC "Modify descriptor" 2011-06-04 RCSB #