data_DEZ # _chem_comp.id DEZ _chem_comp.name 4-PHOSPHO-D-ERYTHRONATE _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C4 H9 O8 P" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2004-11-30 _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 216.083 _chem_comp.one_letter_code ? _chem_comp.three_letter_code DEZ _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 2BET _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 DEZ OH2 OH2 O 0 1 N N N 24.107 -8.305 13.531 -4.233 -0.797 0.548 OH2 DEZ 1 DEZ C1 C1 C 0 1 N N N 25.034 -7.612 14.002 -3.503 -0.006 -0.002 C1 DEZ 2 DEZ OH1 OH1 O 0 1 N N N 24.849 -6.465 14.467 -3.902 1.263 -0.182 OH1 DEZ 3 DEZ C2 C2 C 0 1 N N R 26.425 -8.184 14.011 -2.145 -0.445 -0.487 C2 DEZ 4 DEZ O2 O2 O 0 1 N N N 26.717 -8.752 12.740 -2.000 -1.852 -0.288 O2 DEZ 5 DEZ C3 C3 C 0 1 N N R 26.545 -9.250 15.101 -1.060 0.296 0.297 C3 DEZ 6 DEZ O3 O3 O 0 1 N N N 26.388 -8.639 16.376 -1.206 1.703 0.098 O3 DEZ 7 DEZ C4 C4 C 0 1 N N N 27.890 -9.974 15.032 0.318 -0.149 -0.194 C4 DEZ 8 DEZ O4 O4 O 0 1 N N N 28.086 -10.787 16.195 1.330 0.453 0.615 O4 DEZ 9 DEZ P P P 0 1 N N N 29.065 -12.068 16.197 2.747 -0.056 0.044 P DEZ 10 DEZ O1P O1P O 0 1 N N N 30.436 -11.536 16.515 2.766 -1.535 0.021 O1P DEZ 11 DEZ O2P O2P O 0 1 N N N 28.970 -12.638 14.807 2.958 0.507 -1.450 O2P DEZ 12 DEZ O3P O3P O 0 1 N N N 28.478 -12.954 17.264 3.932 0.482 0.992 O3P DEZ 13 DEZ HH1 HH1 H 0 1 N N N 25.553 -5.938 14.825 -4.774 1.544 0.129 HH1 DEZ 14 DEZ H2 H2 H 0 1 N N N 27.153 -7.366 14.220 -2.047 -0.216 -1.548 H2 DEZ 15 DEZ HA HA H 0 1 N N N 27.596 -9.113 12.746 -2.094 -2.012 0.662 HA DEZ 16 DEZ H3 H3 H 0 1 N N N 25.730 -9.998 14.961 -1.159 0.067 1.359 H3 DEZ 17 DEZ HB HB H 0 1 N N N 26.462 -9.301 17.053 -1.112 1.863 -0.851 HB DEZ 18 DEZ H4C1 1H4C H 0 0 N N N 28.735 -9.263 14.877 0.396 -1.234 -0.125 H4C1 DEZ 19 DEZ H4C2 2H4C H 0 0 N N N 27.994 -10.565 14.092 0.451 0.159 -1.232 H4C2 DEZ 20 DEZ H2P H2P H 0 1 N N N 29.547 -13.393 14.808 2.939 1.472 -1.390 H2P DEZ 21 DEZ H3P H3P H 0 1 N N N 29.055 -13.709 17.265 4.761 0.155 0.616 H3P DEZ 22 # 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 DEZ OH2 C1 DOUB N N 1 DEZ C1 OH1 SING N N 2 DEZ C1 C2 SING N N 3 DEZ OH1 HH1 SING N N 4 DEZ C2 O2 SING N N 5 DEZ C2 C3 SING N N 6 DEZ C2 H2 SING N N 7 DEZ O2 HA SING N N 8 DEZ C3 O3 SING N N 9 DEZ C3 C4 SING N N 10 DEZ C3 H3 SING N N 11 DEZ O3 HB SING N N 12 DEZ C4 O4 SING N N 13 DEZ C4 H4C1 SING N N 14 DEZ C4 H4C2 SING N N 15 DEZ O4 P SING N N 16 DEZ P O1P DOUB N N 17 DEZ P O2P SING N N 18 DEZ P O3P SING N N 19 DEZ O2P H2P SING N N 20 DEZ O3P H3P SING N N 21 # 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 DEZ SMILES ACDLabs 10.04 "O=P(O)(O)OCC(O)C(O)C(=O)O" DEZ SMILES_CANONICAL CACTVS 3.341 "O[C@H](CO[P](O)(O)=O)[C@@H](O)C(O)=O" DEZ SMILES CACTVS 3.341 "O[CH](CO[P](O)(O)=O)[CH](O)C(O)=O" DEZ SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "C([C@H]([C@H](C(=O)O)O)O)OP(=O)(O)O" DEZ SMILES "OpenEye OEToolkits" 1.5.0 "C(C(C(C(=O)O)O)O)OP(=O)(O)O" DEZ InChI InChI 1.03 "InChI=1S/C4H9O8P/c5-2(3(6)4(7)8)1-12-13(9,10)11/h2-3,5-6H,1H2,(H,7,8)(H2,9,10,11)/t2-,3-/m1/s1" DEZ InChIKey InChI 1.03 ZCZXOHUILRHRQJ-PWNYCUMCSA-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 DEZ "SYSTEMATIC NAME" ACDLabs 10.04 "(2R,3R)-2,3-dihydroxy-4-(phosphonooxy)butanoic acid" DEZ "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2R,3R)-2,3-dihydroxy-4-phosphonooxy-butanoic acid" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site DEZ "Create component" 2004-11-30 EBI DEZ "Modify descriptor" 2011-06-04 RCSB #