data_EZ4 # _chem_comp.id EZ4 _chem_comp.name "(2S,3R,4R)-2,3,4,5-tetrahydroxy-N-oxo-pentanamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C5 H9 N O6" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2011-04-11 _chem_comp.pdbx_modified_date 2012-04-06 _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 179.128 _chem_comp.one_letter_code ? _chem_comp.three_letter_code EZ4 _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 3RGT _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 EZ4 OAA OAA O 0 1 N N N 16.717 27.398 -7.063 -0.185 0.553 1.484 OAA EZ4 1 EZ4 OAB OAB O 0 1 N N N 15.026 30.248 -8.641 -2.000 -0.372 -1.561 OAB EZ4 2 EZ4 OAC OAC O 0 1 N N N 11.261 26.658 -6.365 3.645 1.292 -0.348 OAC EZ4 3 EZ4 NAD NAD N 0 1 N N N 12.286 27.546 -6.304 2.519 0.922 -0.630 NAD EZ4 4 EZ4 CAE CAE C 0 1 N N N 13.542 27.208 -6.579 2.026 -0.208 -0.087 CAE EZ4 5 EZ4 CAF CAF C 0 1 N N S 14.584 28.338 -6.457 0.633 -0.666 -0.436 CAF EZ4 6 EZ4 CAG CAG C 0 1 N N R 15.626 28.167 -7.579 -0.384 0.352 0.083 CAG EZ4 7 EZ4 CAH CAH C 0 1 N N R 16.159 29.441 -8.270 -1.801 -0.172 -0.161 CAH EZ4 8 EZ4 CAI CAI C 0 1 N N N 17.041 29.203 -9.504 -2.818 0.847 0.359 CAI EZ4 9 EZ4 OAJ OAJ O 0 1 N N N 17.257 30.356 -10.320 -4.135 0.308 0.238 OAJ EZ4 10 EZ4 OAK OAK O 0 1 N N N 13.871 26.070 -6.915 2.700 -0.855 0.679 OAK EZ4 11 EZ4 OAL OAL O 0 1 N N N 15.199 28.331 -5.158 0.384 -1.938 0.167 OAL EZ4 12 EZ4 HOAA HOAA H 0 0 N N N 17.372 27.281 -7.741 -0.287 -0.249 2.014 HOAA EZ4 13 EZ4 HOAB HOAB H 0 0 N N N 15.328 31.040 -9.069 -1.897 0.429 -2.092 HOAB EZ4 14 EZ4 HAF HAF H 0 1 N N N 14.091 29.315 -6.568 0.540 -0.753 -1.519 HAF EZ4 15 EZ4 HAG HAG H 0 1 N N N 15.080 27.663 -8.390 -0.251 1.298 -0.442 HAG EZ4 16 EZ4 HAH HAH H 0 1 N N N 16.819 29.937 -7.543 -1.933 -1.118 0.364 HAH EZ4 17 EZ4 HAI HAI H 0 1 N N N 18.023 28.854 -9.151 -2.609 1.067 1.406 HAI EZ4 18 EZ4 HAIA HAIA H 0 0 N N N 16.548 28.441 -10.125 -2.745 1.764 -0.227 HAIA EZ4 19 EZ4 HOAJ HOAJ H 0 0 N N N 17.809 30.124 -11.057 -4.833 0.901 0.549 HOAJ EZ4 20 EZ4 HOAL HOAL H 0 0 N N N 15.836 29.034 -5.105 0.450 -1.935 1.132 HOAL EZ4 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 EZ4 CAG OAA SING N N 1 EZ4 OAA HOAA SING N N 2 EZ4 OAB CAH SING N N 3 EZ4 OAB HOAB SING N N 4 EZ4 OAC NAD DOUB N N 5 EZ4 CAE NAD SING N N 6 EZ4 OAK CAE DOUB N N 7 EZ4 CAE CAF SING N N 8 EZ4 CAG CAF SING N N 9 EZ4 CAF OAL SING N N 10 EZ4 CAF HAF SING N N 11 EZ4 CAH CAG SING N N 12 EZ4 CAG HAG SING N N 13 EZ4 CAI CAH SING N N 14 EZ4 CAH HAH SING N N 15 EZ4 OAJ CAI SING N N 16 EZ4 CAI HAI SING N N 17 EZ4 CAI HAIA SING N N 18 EZ4 OAJ HOAJ SING N N 19 EZ4 OAL HOAL 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 EZ4 SMILES ACDLabs 12.01 "O=NC(=O)C(O)C(O)C(O)CO" EZ4 SMILES_CANONICAL CACTVS 3.370 "OC[C@@H](O)[C@@H](O)[C@H](O)C(=O)N=O" EZ4 SMILES CACTVS 3.370 "OC[CH](O)[CH](O)[CH](O)C(=O)N=O" EZ4 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "C([C@H]([C@H]([C@@H](C(=O)N=O)O)O)O)O" EZ4 SMILES "OpenEye OEToolkits" 1.7.0 "C(C(C(C(C(=O)N=O)O)O)O)O" EZ4 InChI InChI 1.03 "InChI=1S/C5H9NO6/c7-1-2(8)3(9)4(10)5(11)6-12/h2-4,7-10H,1H2/t2-,3-,4+/m1/s1" EZ4 InChIKey InChI 1.03 VIMQVNVKLDVNFU-JJYYJPOSSA-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 EZ4 "SYSTEMATIC NAME" ACDLabs 12.01 "(2S,3R,4R)-2,3,4,5-tetrahydroxy-N-oxopentanamide (non-preferred name)" EZ4 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.0 "(2S,3R,4R)-2,3,4,5-tetrahydroxy-N-oxo-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 EZ4 "Create component" 2011-04-11 RCSB EZ4 "Modify descriptor" 2011-06-04 RCSB #