data_RES # _chem_comp.id RES _chem_comp.name "4-PHOSPHO-D-ERYTHRONOHYDROXAMIC ACID" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C4 H10 N 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 231.098 _chem_comp.one_letter_code ? _chem_comp.three_letter_code RES _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 2BES _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 RES O7 O7 O 0 1 N N N 30.513 -11.469 16.463 -3.161 0.372 1.441 O7 RES 1 RES P P P 0 1 N N N 29.242 -12.241 16.228 -3.092 0.107 -0.014 P RES 2 RES O5 O5 O 0 1 N N N 28.847 -13.171 17.345 -4.217 0.974 -0.771 O5 RES 3 RES O6 O6 O 0 1 N N N 29.170 -12.864 14.855 -3.348 -1.459 -0.287 O6 RES 4 RES O4 O4 O 0 1 N N N 28.088 -11.123 16.234 -1.636 0.516 -0.566 O4 RES 5 RES C4 C4 C 0 1 N N N 28.051 -10.117 15.225 -0.680 -0.196 0.222 C4 RES 6 RES C3 C3 C 0 1 N N R 26.667 -9.486 15.219 0.732 0.151 -0.253 C3 RES 7 RES O3 O3 O 0 1 N N N 26.460 -8.797 16.444 0.993 1.533 -0.004 O3 RES 8 RES C2 C2 C 0 1 N N R 26.480 -8.502 14.068 1.750 -0.704 0.505 C2 RES 9 RES O2 O2 O 0 1 N N N 26.822 -9.104 12.827 1.489 -2.087 0.256 O2 RES 10 RES C1 C1 C 0 1 N N N 25.043 -8.073 14.059 3.141 -0.363 0.037 C1 RES 11 RES O1 O1 O 0 1 N N N 24.151 -8.904 13.988 3.807 -1.195 -0.542 O1 RES 12 RES N N N 0 1 N N N 24.801 -6.772 14.153 3.645 0.866 0.262 N RES 13 RES ON ON O 0 1 N N N 23.469 -6.349 14.159 4.952 1.187 -0.178 ON RES 14 RES H5 H5 H 0 1 N N N 28.045 -13.658 17.197 -5.071 0.698 -0.412 H5 RES 15 RES H6 H6 H 0 1 N N N 28.368 -13.351 14.707 -3.294 -1.589 -1.243 H6 RES 16 RES H4C1 1H4C H 0 0 N N N 28.347 -10.506 14.223 -0.847 -1.268 0.115 H4C1 RES 17 RES H4C2 2H4C H 0 0 N N N 28.864 -9.363 15.344 -0.790 0.086 1.270 H4C2 RES 18 RES H3 H3 H 0 1 N N N 25.904 -10.294 15.128 0.815 -0.048 -1.322 H3 RES 19 RES HA HA H 0 1 N N N 25.596 -8.403 16.440 0.910 1.666 0.950 HA RES 20 RES H2 H2 H 0 1 N N N 27.129 -7.611 14.236 1.667 -0.505 1.574 H2 RES 21 RES HB HB H 0 1 N N N 26.706 -8.491 12.110 1.573 -2.220 -0.698 HB RES 22 RES H H H 0 1 N N N 25.565 -6.100 14.219 3.112 1.532 0.725 H RES 23 RES HN HN H 0 1 N N N 23.296 -5.417 14.226 5.117 2.105 0.079 HN RES 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 RES O7 P DOUB N N 1 RES P O5 SING N N 2 RES P O6 SING N N 3 RES P O4 SING N N 4 RES O5 H5 SING N N 5 RES O6 H6 SING N N 6 RES O4 C4 SING N N 7 RES C4 C3 SING N N 8 RES C4 H4C1 SING N N 9 RES C4 H4C2 SING N N 10 RES C3 O3 SING N N 11 RES C3 C2 SING N N 12 RES C3 H3 SING N N 13 RES O3 HA SING N N 14 RES C2 O2 SING N N 15 RES C2 C1 SING N N 16 RES C2 H2 SING N N 17 RES O2 HB SING N N 18 RES C1 O1 DOUB N N 19 RES C1 N SING N N 20 RES N ON SING N N 21 RES N H SING N N 22 RES ON HN 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 RES SMILES ACDLabs 10.04 "O=P(O)(O)OCC(O)C(O)C(=O)NO" RES SMILES_CANONICAL CACTVS 3.341 "ONC(=O)[C@H](O)[C@H](O)CO[P](O)(O)=O" RES SMILES CACTVS 3.341 "ONC(=O)[CH](O)[CH](O)CO[P](O)(O)=O" RES SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "C([C@H]([C@H](C(=O)NO)O)O)OP(=O)(O)O" RES SMILES "OpenEye OEToolkits" 1.5.0 "C(C(C(C(=O)NO)O)O)OP(=O)(O)O" RES InChI InChI 1.03 "InChI=1S/C4H10NO8P/c6-2(1-13-14(10,11)12)3(7)4(8)5-9/h2-3,6-7,9H,1H2,(H,5,8)(H2,10,11,12)/t2-,3-/m1/s1" RES InChIKey InChI 1.03 JJQQOJRGUHNREK-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 RES "SYSTEMATIC NAME" ACDLabs 10.04 "(2R,3R)-2,3-dihydroxy-4-(hydroxyamino)-4-oxobutyl dihydrogen phosphate" RES "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "[(2R,3R)-2,3-dihydroxy-4-(hydroxyamino)-4-oxo-butyl] 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 RES "Create component" 2004-11-30 EBI RES "Modify descriptor" 2011-06-04 RCSB #