data_PUD # _chem_comp.id PUD _chem_comp.name 6-deoxy-L-psicose _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C6 H12 O5" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2015-03-30 _chem_comp.pdbx_modified_date 2016-03-18 _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 164.156 _chem_comp.one_letter_code ? _chem_comp.three_letter_code PUD _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 4YTT _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 PUD C4 C1 C 0 1 N N S 14.116 -19.785 17.277 0.810 -0.421 0.220 C4 PUD 1 PUD C2 C2 C 0 1 N N N 12.625 -19.071 15.412 -1.511 0.415 -0.024 C2 PUD 2 PUD C6 C3 C 0 1 N N N 15.263 -20.360 19.407 3.153 -1.256 0.456 C6 PUD 3 PUD C5 C4 C 0 1 N N S 14.452 -20.913 18.246 2.246 -0.274 -0.287 C5 PUD 4 PUD C1 C5 C 0 1 N N N 11.513 -18.253 16.040 -2.340 -0.771 -0.443 C1 PUD 5 PUD O1 O1 O 0 1 N N N 11.552 -16.928 15.545 -3.634 -0.684 0.156 O1 PUD 6 PUD O2 O2 O 0 1 N N N 12.910 -18.914 14.229 -1.980 1.250 0.712 O2 PUD 7 PUD C3 C6 C 0 1 N N S 13.185 -20.265 16.163 -0.097 0.561 -0.524 C3 PUD 8 PUD O3 O3 O 0 1 N N N 13.899 -21.101 15.266 0.356 1.896 -0.291 O3 PUD 9 PUD O4 O4 O 0 1 N N N 13.514 -18.713 17.988 0.358 -1.757 -0.013 O4 PUD 10 PUD O5 O5 O 0 1 N N N 15.201 -21.914 17.572 2.699 1.062 -0.055 O5 PUD 11 PUD H1 H1 H 0 1 N N N 15.053 -19.440 16.815 0.779 -0.208 1.288 H1 PUD 12 PUD H2 H2 H 0 1 N N N 15.505 -21.174 20.106 2.808 -2.275 0.279 H2 PUD 13 PUD H3 H3 H 0 1 N N N 16.194 -19.915 19.025 4.176 -1.151 0.095 H3 PUD 14 PUD H4 H4 H 0 1 N N N 14.677 -19.590 19.930 3.122 -1.043 1.525 H4 PUD 15 PUD H5 H5 H 0 1 N N N 13.515 -21.337 18.636 2.278 -0.487 -1.356 H5 PUD 16 PUD H6 H6 H 0 1 N N N 10.542 -18.707 15.792 -2.442 -0.778 -1.528 H6 PUD 17 PUD H7 H7 H 0 1 N N N 11.643 -18.238 17.132 -1.850 -1.689 -0.118 H7 PUD 18 PUD H8 H8 H 0 1 N N N 12.086 -16.898 14.760 -4.223 -1.417 -0.070 H8 PUD 19 PUD H9 H9 H 0 1 N N N 12.351 -20.821 16.617 -0.065 0.348 -1.592 H9 PUD 20 PUD H10 H10 H 0 1 N N N 13.899 -20.710 14.400 0.354 2.155 0.641 H10 PUD 21 PUD H11 H11 H 0 1 N N N 14.099 -18.422 18.677 0.360 -2.016 -0.945 H11 PUD 22 PUD H12 H12 H 0 1 N N N 15.409 -22.616 18.177 2.697 1.321 0.877 H12 PUD 23 # 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 PUD O2 C2 DOUB N N 1 PUD O3 C3 SING N N 2 PUD C2 C1 SING N N 3 PUD C2 C3 SING N N 4 PUD O1 C1 SING N N 5 PUD C3 C4 SING N N 6 PUD C4 O4 SING N N 7 PUD C4 C5 SING N N 8 PUD O5 C5 SING N N 9 PUD C5 C6 SING N N 10 PUD C4 H1 SING N N 11 PUD C6 H2 SING N N 12 PUD C6 H3 SING N N 13 PUD C6 H4 SING N N 14 PUD C5 H5 SING N N 15 PUD C1 H6 SING N N 16 PUD C1 H7 SING N N 17 PUD O1 H8 SING N N 18 PUD C3 H9 SING N N 19 PUD O3 H10 SING N N 20 PUD O4 H11 SING N N 21 PUD O5 H12 SING N N 22 # 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 PUD SMILES ACDLabs 12.01 "C(O)(C(C)O)C(C(CO)=O)O" PUD InChI InChI 1.03 "InChI=1S/C6H12O5/c1-3(8)5(10)6(11)4(9)2-7/h3,5-8,10-11H,2H2,1H3/t3-,5-,6+/m0/s1" PUD InChIKey InChI 1.03 QZNPNKJXABGCRC-ZXEDONINSA-N PUD SMILES_CANONICAL CACTVS 3.385 "C[C@H](O)[C@H](O)[C@H](O)C(=O)CO" PUD SMILES CACTVS 3.385 "C[CH](O)[CH](O)[CH](O)C(=O)CO" PUD SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "C[C@@H]([C@@H]([C@@H](C(=O)CO)O)O)O" PUD SMILES "OpenEye OEToolkits" 1.9.2 "CC(C(C(C(=O)CO)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 PUD "SYSTEMATIC NAME" ACDLabs 12.01 6-deoxy-L-psicose PUD "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "(3S,4S,5S)-1,3,4,5-tetrakis(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 PUD "Create component" 2015-03-30 PDBJ PUD "Initial release" 2016-03-23 RCSB #