data_0YR # _chem_comp.id 0YR _chem_comp.name "(2R,3R,4R)-N,2,3,4,5-pentakis(oxidanyl)pentanamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C5 H11 N O6" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms D-ribonohydroxamate _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2012-09-17 _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 181.144 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 0YR _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 4H19 _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 0YR CAG CAG C 0 1 N N N -22.674 -8.643 -115.921 -2.836 0.880 -0.466 CAG 0YR 1 0YR NAH NAH N 0 1 N N N -20.971 -9.079 -121.951 2.516 0.853 0.294 NAH 0YR 2 0YR CAI CAI C 0 1 N N N -20.937 -9.699 -120.739 1.960 -0.350 0.046 CAI 0YR 3 0YR CAJ CAJ C 0 1 N N R -21.941 -8.167 -117.188 -1.849 -0.032 0.266 CAJ 0YR 4 0YR CAK CAK C 0 1 N N R -21.180 -8.698 -119.522 0.560 -0.645 0.518 CAK 0YR 5 0YR CAL CAL C 0 1 N N R -21.658 -9.345 -118.219 -0.427 0.267 -0.213 CAL 0YR 6 0YR OAB OAB O 0 1 N N N -21.849 -9.737 -115.341 -4.149 0.683 0.064 OAB 0YR 7 0YR OAD OAD O 0 1 N N N -20.638 -7.675 -116.772 -2.167 -1.398 -0.011 OAD 0YR 8 0YR OAF OAF O 0 1 N N N -22.808 -10.178 -118.533 -0.109 1.633 0.063 OAF 0YR 9 0YR OAE OAE O 0 1 N N N -19.882 -8.145 -119.226 0.242 -2.010 0.242 OAE 0YR 10 0YR OAA OAA O 0 1 N N N -20.612 -10.903 -120.596 2.588 -1.195 -0.556 OAA 0YR 11 0YR OAC OAC O 0 1 N N N -20.537 -9.833 -123.058 3.832 1.130 -0.149 OAC 0YR 12 0YR H1 H1 H 0 1 N N N -22.767 -7.815 -115.202 -2.541 1.920 -0.327 H1 0YR 13 0YR H2 H2 H 0 1 N N N -23.675 -9.018 -116.180 -2.833 0.640 -1.529 H2 0YR 14 0YR H3 H3 H 0 1 N N N -21.288 -8.136 -122.050 2.014 1.529 0.776 H3 0YR 15 0YR H4 H4 H 0 1 N N N -22.524 -7.379 -117.687 -1.916 0.146 1.339 H4 0YR 16 0YR H5 H5 H 0 1 N N N -21.886 -7.915 -119.834 0.493 -0.466 1.591 H5 0YR 17 0YR H6 H6 H 0 1 N N N -20.846 -9.967 -117.813 -0.360 0.089 -1.286 H6 0YR 18 0YR H7 H7 H 0 1 N N N -22.265 -10.064 -114.552 -4.828 1.230 -0.354 H7 0YR 19 0YR H8 H8 H 0 1 N N N -20.751 -6.965 -116.151 -2.128 -1.628 -0.949 H8 0YR 20 0YR H9 H9 H 0 1 N N N -23.125 -10.593 -117.739 -0.149 1.863 1.002 H9 0YR 21 0YR H10 H10 H 0 1 N N N -19.955 -7.534 -118.503 0.281 -2.241 -0.697 H10 0YR 22 0YR H11 H11 H 0 1 N N N -20.302 -10.708 -122.773 4.143 2.017 0.075 H11 0YR 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 0YR OAC NAH SING N N 1 0YR NAH CAI SING N N 2 0YR CAI OAA DOUB N N 3 0YR CAI CAK SING N N 4 0YR CAK OAE SING N N 5 0YR CAK CAL SING N N 6 0YR OAF CAL SING N N 7 0YR CAL CAJ SING N N 8 0YR CAJ OAD SING N N 9 0YR CAJ CAG SING N N 10 0YR CAG OAB SING N N 11 0YR CAG H1 SING N N 12 0YR CAG H2 SING N N 13 0YR NAH H3 SING N N 14 0YR CAJ H4 SING N N 15 0YR CAK H5 SING N N 16 0YR CAL H6 SING N N 17 0YR OAB H7 SING N N 18 0YR OAD H8 SING N N 19 0YR OAF H9 SING N N 20 0YR OAE H10 SING N N 21 0YR OAC H11 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 0YR SMILES ACDLabs 12.01 "O=C(NO)C(O)C(O)C(O)CO" 0YR InChI InChI 1.03 "InChI=1S/C5H11NO6/c7-1-2(8)3(9)4(10)5(11)6-12/h2-4,7-10,12H,1H2,(H,6,11)/t2-,3-,4-/m1/s1" 0YR InChIKey InChI 1.03 AGVYHANDLPZRFS-BXXZVTAOSA-N 0YR SMILES_CANONICAL CACTVS 3.370 "OC[C@@H](O)[C@@H](O)[C@@H](O)C(=O)NO" 0YR SMILES CACTVS 3.370 "OC[CH](O)[CH](O)[CH](O)C(=O)NO" 0YR SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "C([C@H]([C@H]([C@H](C(=O)NO)O)O)O)O" 0YR SMILES "OpenEye OEToolkits" 1.7.6 "C(C(C(C(C(=O)NO)O)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 0YR "SYSTEMATIC NAME" ACDLabs 12.01 "(2R,3R,4R)-N,2,3,4,5-pentahydroxypentanamide (non-preferred name)" 0YR "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "(2R,3R,4R)-N,2,3,4,5-pentakis(oxidanyl)pentanamide" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 0YR "Create component" 2012-09-17 RCSB 0YR "Initial release" 2012-10-26 RCSB 0YR "Modify synonyms" 2021-03-01 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id 0YR _pdbx_chem_comp_synonyms.name D-ribonohydroxamate _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##