data_XYH # _chem_comp.id XYH _chem_comp.name XYLAROHYDROXAMATE _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C5 H8 N O7" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge -1 _chem_comp.pdbx_initial_date 2000-01-31 _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 194.120 _chem_comp.one_letter_code ? _chem_comp.three_letter_code XYH _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 1EC9 _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 XYH O1B O1B O 0 1 N N N 23.445 3.198 -22.880 -2.817 1.835 -0.372 O1B XYH 1 XYH O1A O1A O -1 1 N N N 24.647 3.904 -21.193 -3.537 0.166 0.705 O1A XYH 2 XYH C1 C1 C 0 1 N N N 23.551 3.567 -21.682 -2.735 0.655 -0.074 C1 XYH 3 XYH C2 C2 C 0 1 N N R 22.374 3.593 -20.792 -1.645 -0.198 -0.669 C2 XYH 4 XYH OH2 OH2 O 0 1 N N N 22.757 4.040 -19.472 -1.828 -1.556 -0.262 OH2 XYH 5 XYH C3 C3 C 0 1 N N S 21.630 2.244 -20.723 -0.283 0.301 -0.181 C3 XYH 6 XYH OH3 OH3 O 0 1 N N N 22.111 1.397 -19.683 -0.270 0.328 1.248 OH3 XYH 7 XYH C4 C4 C 0 1 N N S 20.135 2.336 -20.746 0.814 -0.640 -0.683 C4 XYH 8 XYH OH4 OH4 O 0 1 N N N 19.302 3.328 -21.348 0.518 -1.977 -0.276 OH4 XYH 9 XYH C5 C5 C 0 1 N N N 19.479 3.002 -19.535 2.140 -0.220 -0.102 C5 XYH 10 XYH OH5 OH5 O 0 1 N N N 18.365 3.806 -19.591 2.726 -0.954 0.664 OH5 XYH 11 XYH N6 N6 N 0 1 N N N 20.008 2.718 -18.384 2.674 0.972 -0.435 N6 XYH 12 XYH OH6 OH6 O 0 1 N N N 19.483 3.273 -17.264 3.919 1.367 0.111 OH6 XYH 13 XYH H21 1H2 H 0 1 N N N 21.652 4.318 -21.233 -1.687 -0.136 -1.756 H21 XYH 14 XYH HO2 HO2 H 0 1 N N N 21.999 4.056 -18.899 -1.785 -1.567 0.703 HO2 XYH 15 XYH H31 1H3 H 0 1 N N N 21.886 1.750 -21.689 -0.105 1.305 -0.565 H31 XYH 16 XYH HO3 HO3 H 0 1 N N N 21.652 0.566 -19.640 -0.431 -0.577 1.546 HO3 XYH 17 XYH H41 1H4 H 0 1 N N N 20.148 1.287 -21.124 0.863 -0.593 -1.771 H41 XYH 18 XYH HO4 HO4 H 0 1 N N N 18.353 3.386 -21.362 0.484 -1.974 0.690 HO4 XYH 19 XYH HN6 HN6 H 0 1 N N N 20.805 2.082 -18.360 2.205 1.560 -1.048 HN6 XYH 20 XYH HO6 HO6 H 0 1 N N N 19.870 3.065 -16.421 4.119 2.241 -0.251 HO6 XYH 21 # 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 XYH O1B C1 DOUB N N 1 XYH O1A C1 SING N N 2 XYH C1 C2 SING N N 3 XYH C2 OH2 SING N N 4 XYH C2 C3 SING N N 5 XYH C2 H21 SING N N 6 XYH OH2 HO2 SING N N 7 XYH C3 OH3 SING N N 8 XYH C3 C4 SING N N 9 XYH C3 H31 SING N N 10 XYH OH3 HO3 SING N N 11 XYH C4 OH4 SING N N 12 XYH C4 C5 SING N N 13 XYH C4 H41 SING N N 14 XYH OH4 HO4 SING N N 15 XYH C5 OH5 DOUB N N 16 XYH C5 N6 SING N N 17 XYH N6 OH6 SING N N 18 XYH N6 HN6 SING N N 19 XYH OH6 HO6 SING N N 20 # 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 XYH SMILES ACDLabs 10.04 "O=C(NO)C(O)C(O)C(O)C([O-])=O" XYH SMILES_CANONICAL CACTVS 3.341 "ONC(=O)[C@@H](O)[C@H](O)[C@@H](O)C([O-])=O" XYH SMILES CACTVS 3.341 "ONC(=O)[CH](O)[CH](O)[CH](O)C([O-])=O" XYH SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "[C@H]([C@@H](C(=O)NO)O)([C@H](C(=O)[O-])O)O" XYH SMILES "OpenEye OEToolkits" 1.5.0 "C(C(C(=O)NO)O)(C(C(=O)[O-])O)O" XYH InChI InChI 1.03 "InChI=1S/C5H9NO7/c7-1(3(9)5(11)12)2(8)4(10)6-13/h1-3,7-9,13H,(H,6,10)(H,11,12)/p-1/t1-,2-,3+/m0/s1" XYH InChIKey InChI 1.03 DMGBHBFPSRKPBV-XZIMBLGRSA-M # 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 XYH "SYSTEMATIC NAME" ACDLabs 10.04 "(2R,3S,4S)-2,3,4-trihydroxy-5-(hydroxyamino)-5-oxopentanoate (non-preferred name)" XYH "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2R,3S,4S)-2,3,4-trihydroxy-5-(hydroxyamino)-5-oxo-pentanoate" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site XYH "Create component" 2000-01-31 RCSB XYH "Modify descriptor" 2011-06-04 RCSB #