data_LPK # _chem_comp.id LPK _chem_comp.name L-psicose _chem_comp.type L-SACCHARIDE _chem_comp.pdbx_type ATOMS _chem_comp.formula "C6 H12 O6" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2014-07-03 _chem_comp.pdbx_modified_date 2020-06-24 _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 180.156 _chem_comp.one_letter_code ? _chem_comp.three_letter_code LPK _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details Corina _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 3WW2 _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site PDBJ # # 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 LPK C1 C1 C 0 1 N N N 7.656 3.808 -22.635 -2.660 -0.933 -0.446 C1 LPK 1 LPK O1 O1 O 0 1 N N N 8.837 4.561 -22.843 -3.960 -0.973 0.147 O1 LPK 2 LPK C2 C2 C 0 1 N N N 6.546 4.372 -23.489 -1.956 0.332 -0.028 C2 LPK 3 LPK O2 O2 O 0 1 N N N 6.776 5.333 -24.221 -2.510 1.118 0.703 O2 LPK 4 LPK C3 C3 C 0 1 N N S 5.316 3.533 -23.749 -0.561 0.616 -0.522 C3 LPK 5 LPK O3 O3 O 0 1 N N N 4.162 4.261 -23.360 -0.245 1.991 -0.292 O3 LPK 6 LPK C4 C4 C 0 1 N N S 5.249 3.211 -25.236 0.436 -0.269 0.230 C4 LPK 7 LPK O4 O4 O 0 1 N N N 6.560 2.991 -25.734 0.120 -1.643 0.000 O4 LPK 8 LPK C5 C5 C 0 1 N N S 4.389 1.980 -25.486 1.853 0.020 -0.271 C5 LPK 9 LPK O5 O5 O 0 1 N N N 3.096 2.382 -25.914 2.168 1.394 -0.042 O5 LPK 10 LPK C6 C6 C 0 1 N N N 5.001 1.048 -26.513 2.849 -0.865 0.480 C6 LPK 11 LPK O6 O6 O 0 1 N N N 4.628 1.425 -27.830 4.156 -0.681 -0.067 O6 LPK 12 LPK H11 H1 H 0 1 N N N 7.368 3.863 -21.575 -2.083 -1.796 -0.115 H1 LPK 13 LPK H12 H2 H 0 1 N N N 7.836 2.759 -22.912 -2.756 -0.954 -1.532 H2 LPK 14 LPK HO1 H3 H 0 1 N N N 8.668 5.248 -23.477 -4.471 -1.762 -0.079 H3 LPK 15 LPK H3 H4 H 0 1 N N N 5.390 2.594 -23.180 -0.503 0.403 -1.589 H4 LPK 16 LPK HO3 H5 H 0 1 N N N 4.342 5.192 -23.413 -0.277 2.252 0.638 H5 LPK 17 LPK H4 H6 H 0 1 N N N 4.792 4.066 -25.756 0.378 -0.056 1.297 H6 LPK 18 LPK HO4 H7 H 0 1 N N N 7.136 3.680 -25.426 0.152 -1.904 -0.930 H7 LPK 19 LPK H5 H8 H 0 1 N N N 4.302 1.430 -24.537 1.911 -0.193 -1.339 H8 LPK 20 LPK HO5 H9 H 0 1 N N N 2.715 2.966 -25.268 2.136 1.655 0.889 H9 LPK 21 LPK H61 H10 H 0 1 N N N 4.653 0.022 -26.320 2.855 -0.591 1.535 H10 LPK 22 LPK H62 H11 H 0 1 N N N 6.097 1.086 -26.425 2.556 -1.910 0.378 H11 LPK 23 LPK HO6 H12 H 0 1 N N N 5.023 0.828 -28.455 4.841 -1.212 0.362 H12 LPK 24 # # 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 LPK O6 C6 SING N N 1 LPK C6 C5 SING N N 2 LPK O5 C5 SING N N 3 LPK O4 C4 SING N N 4 LPK C5 C4 SING N N 5 LPK C4 C3 SING N N 6 LPK O2 C2 DOUB N N 7 LPK C3 C2 SING N N 8 LPK C3 O3 SING N N 9 LPK C2 C1 SING N N 10 LPK O1 C1 SING N N 11 LPK C1 H11 SING N N 12 LPK C1 H12 SING N N 13 LPK O1 HO1 SING N N 14 LPK C3 H3 SING N N 15 LPK O3 HO3 SING N N 16 LPK C4 H4 SING N N 17 LPK O4 HO4 SING N N 18 LPK C5 H5 SING N N 19 LPK O5 HO5 SING N N 20 LPK C6 H61 SING N N 21 LPK C6 H62 SING N N 22 LPK O6 HO6 SING N N 23 # # 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 LPK SMILES ACDLabs 12.01 "O=C(C(O)C(O)C(O)CO)CO" LPK InChI InChI 1.03 "InChI=1S/C6H12O6/c7-1-3(9)5(11)6(12)4(10)2-8/h3,5-9,11-12H,1-2H2/t3-,5-,6+/m0/s1" LPK InChIKey InChI 1.03 BJHIKXHVCXFQLS-ZXEDONINSA-N LPK SMILES_CANONICAL CACTVS 3.385 "OC[C@H](O)[C@H](O)[C@H](O)C(=O)CO" LPK SMILES CACTVS 3.385 "OC[CH](O)[CH](O)[CH](O)C(=O)CO" LPK SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "C([C@@H]([C@@H]([C@@H](C(=O)CO)O)O)O)O" LPK SMILES "OpenEye OEToolkits" 1.7.6 "C(C(C(C(C(=O)CO)O)O)O)O" # # 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 LPK "SYSTEMATIC NAME" ACDLabs 12.01 L-psicose LPK "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "(3S,4S,5S)-1,3,4,5,6-pentakis(oxidanyl)hexan-2-one" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site LPK "Create component" 2014-07-03 PDBJ LPK "Initial release" 2015-04-29 RCSB LPK "Modify atom id" 2020-06-24 RCSB ##