data_HDL # _chem_comp.id HDL _chem_comp.name "D-arabinohydroxamic acid" _chem_comp.type D-SACCHARIDE _chem_comp.pdbx_type ATOMS _chem_comp.formula "C5 H9 N O7" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms D-arabinohydroxamate _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2009-05-26 _chem_comp.pdbx_modified_date 2021-03-01 _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 195.127 _chem_comp.one_letter_code ? _chem_comp.three_letter_code HDL _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 3HK8 _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 HDL O1A O1A O 0 1 N N N 13.965 -18.271 -37.272 -2.962 -0.423 -1.645 O1A HDL 1 HDL C1 C1 C 0 1 N N N 14.320 -17.175 -37.781 -2.758 -0.265 -0.327 C1 HDL 2 HDL O1B O1B O 0 1 N N N 14.374 -16.937 -39.011 -3.467 -0.836 0.467 O1B HDL 3 HDL C2 C2 C 0 1 N N S 14.718 -16.023 -36.841 -1.644 0.625 0.161 C2 HDL 4 HDL O2 O2 O 0 1 N N N 14.251 -16.312 -35.516 -1.703 0.723 1.586 O2 HDL 5 HDL C3 C3 C 0 1 N N R 16.264 -15.846 -36.867 -0.297 0.031 -0.255 C3 HDL 6 HDL O3 O3 O 0 1 N N N 16.926 -16.968 -36.284 -0.203 -1.314 0.221 O3 HDL 7 HDL C4 C4 C 0 1 N N S 16.796 -14.564 -36.132 0.836 0.865 0.347 C4 HDL 8 HDL O4 O4 O 0 1 N N N 18.091 -14.210 -36.610 0.741 2.210 -0.129 O4 HDL 9 HDL C5 C5 C 0 1 N N N 16.899 -14.712 -34.589 2.163 0.280 -0.063 C5 HDL 10 HDL O5 O5 O 0 1 N N N 17.969 -14.609 -33.988 2.911 0.914 -0.775 O5 HDL 11 HDL N6 N6 N 0 1 N N N 15.764 -14.960 -33.922 2.517 -0.949 0.363 N6 HDL 12 HDL O6 O6 O 0 1 N N N 14.803 -14.014 -33.745 3.764 -1.499 -0.022 O6 HDL 13 HDL HO1A HO1A H 0 0 N N N 13.746 -18.885 -37.963 -3.689 -1.003 -1.910 HO1A HDL 14 HDL H2 H2 H 0 1 N N N 14.257 -15.082 -37.175 -1.754 1.618 -0.276 H2 HDL 15 HDL HO2 HO2 H 0 1 N N N 14.992 -16.376 -34.925 -1.612 -0.125 2.042 HO2 HDL 16 HDL H3 H3 H 0 1 N N N 16.493 -15.746 -37.938 -0.217 0.038 -1.342 H3 HDL 17 HDL HO3 HO3 H 0 1 N N N 17.073 -17.630 -36.949 -0.266 -1.396 1.182 HO3 HDL 18 HDL H4 H4 H 0 1 N N N 16.050 -13.787 -36.355 0.755 0.858 1.434 H4 HDL 19 HDL HO4 HO4 H 0 1 N N N 18.069 -14.131 -37.556 0.805 2.292 -1.090 HO4 HDL 20 HDL H8 H8 H 0 1 N N N 15.618 -15.873 -33.541 1.918 -1.456 0.933 H8 HDL 21 HDL H9 H9 H 0 1 N N N 14.741 -13.793 -32.823 3.929 -2.384 0.332 H9 HDL 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 HDL O1A HO1A SING N N 1 HDL C1 O1A SING N N 2 HDL C1 C2 SING N N 3 HDL O1B C1 DOUB N N 4 HDL C2 O2 SING N N 5 HDL C2 H2 SING N N 6 HDL O2 HO2 SING N N 7 HDL C3 C2 SING N N 8 HDL C3 O3 SING N N 9 HDL C3 C4 SING N N 10 HDL C3 H3 SING N N 11 HDL O3 HO3 SING N N 12 HDL C4 C5 SING N N 13 HDL C4 H4 SING N N 14 HDL O4 C4 SING N N 15 HDL O4 HO4 SING N N 16 HDL C5 O5 DOUB N N 17 HDL C5 N6 SING N N 18 HDL N6 O6 SING N N 19 HDL N6 H8 SING N N 20 HDL O6 H9 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 HDL SMILES ACDLabs 10.04 "O=C(NO)C(O)C(O)C(O)C(=O)O" HDL SMILES_CANONICAL CACTVS 3.341 "ONC(=O)[C@@H](O)[C@@H](O)[C@H](O)C(O)=O" HDL SMILES CACTVS 3.341 "ONC(=O)[CH](O)[CH](O)[CH](O)C(O)=O" HDL SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "[C@@H]([C@@H](C(=O)NO)O)([C@@H](C(=O)O)O)O" HDL SMILES "OpenEye OEToolkits" 1.5.0 "C(C(C(=O)NO)O)(C(C(=O)O)O)O" HDL 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)/t1-,2+,3+/m1/s1" HDL InChIKey InChI 1.03 DMGBHBFPSRKPBV-LAMMAJBHSA-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 HDL "SYSTEMATIC NAME" ACDLabs 10.04 "1-(hydroxyamino)-D-lyxuronic acid" HDL "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2S,3R,4S)-2,3,4-trihydroxy-5-(hydroxyamino)-5-oxo-pentanoic 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 HDL "Create component" 2009-05-26 RCSB HDL "Modify descriptor" 2011-06-04 RCSB HDL "Modify synonyms" 2021-03-01 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id HDL _pdbx_chem_comp_synonyms.name D-arabinohydroxamate _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##