data_4NG # _chem_comp.id 4NG _chem_comp.name "[(3S,5S)-1,5-dihydroxy-2-oxopyrrolidin-3-yl]phosphonic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C4 H8 N O6 P" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2015-04-20 _chem_comp.pdbx_modified_date 2016-07-15 _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 197.083 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 4NG _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 4ZCW _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 4NG CAA C1 C 0 1 N N N 76.496 111.788 -93.681 0.723 0.806 0.325 CAA 4NG 1 4NG CAC C2 C 0 1 N N S 76.126 113.446 -92.140 2.012 -1.000 -0.360 CAC 4NG 2 4NG CAD C3 C 0 1 N N N 74.885 113.284 -92.989 0.562 -1.526 -0.274 CAD 4NG 3 4NG CAE C4 C 0 1 N N S 75.112 111.952 -93.676 -0.124 -0.424 0.565 CAE 4NG 4 4NG NAB N1 N 0 1 N N N 77.124 112.603 -92.834 1.911 0.455 -0.197 NAB 4NG 5 4NG OAF O1 O 0 1 N N N 78.529 112.655 -92.631 2.932 1.371 -0.547 OAF 4NG 6 4NG OAG O2 O 0 1 N N N 77.078 110.972 -94.395 0.379 1.944 0.565 OAG 4NG 7 4NG OAH O3 O 0 1 N N N 76.550 114.811 -92.171 2.805 -1.563 0.687 OAH 4NG 8 4NG OAJ O4 O 0 1 N N N 75.132 110.621 -91.280 -1.809 0.215 -1.586 OAJ 4NG 9 4NG OAK O5 O 0 1 N N N 74.777 109.244 -93.426 -2.629 -1.374 0.195 OAK 4NG 10 4NG OAL O6 O 0 1 N N N 72.879 110.771 -92.548 -2.487 1.071 0.805 OAL 4NG 11 4NG PAI P1 P 0 1 N N N 74.344 110.621 -92.694 -1.830 -0.147 -0.018 PAI 4NG 12 4NG H1 H1 H 0 1 N N N 75.947 113.091 -91.114 2.444 -1.242 -1.331 H1 4NG 13 4NG H2 H2 H 0 1 N N N 74.800 114.098 -93.724 0.113 -1.598 -1.265 H2 4NG 14 4NG H3 H3 H 0 1 N N N 73.980 113.257 -92.365 0.525 -2.487 0.239 H3 4NG 15 4NG H4 H4 H 0 1 N N N 74.662 111.932 -94.680 -0.120 -0.690 1.622 H4 4NG 16 4NG H5 H5 H 0 1 N N N 78.954 112.018 -93.193 2.707 2.296 -0.377 H5 4NG 17 4NG H6 H6 H 0 1 N N N 77.330 114.913 -91.638 3.721 -1.254 0.696 H6 4NG 18 4NG H7 H7 H 0 1 N N N 75.655 109.831 -91.208 -1.301 1.010 -1.800 H7 4NG 19 4NG H8 H8 H 0 1 N N N 72.444 110.013 -92.920 -3.396 1.275 0.547 H8 4NG 20 # 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 4NG OAG CAA DOUB N N 1 4NG CAA CAE SING N N 2 4NG CAA NAB SING N N 3 4NG CAE CAD SING N N 4 4NG CAE PAI SING N N 5 4NG OAK PAI DOUB N N 6 4NG CAD CAC SING N N 7 4NG NAB OAF SING N N 8 4NG NAB CAC SING N N 9 4NG PAI OAL SING N N 10 4NG PAI OAJ SING N N 11 4NG OAH CAC SING N N 12 4NG CAC H1 SING N N 13 4NG CAD H2 SING N N 14 4NG CAD H3 SING N N 15 4NG CAE H4 SING N N 16 4NG OAF H5 SING N N 17 4NG OAH H6 SING N N 18 4NG OAJ H7 SING N N 19 4NG OAL H8 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 4NG SMILES ACDLabs 12.01 "C1(C(CC(N1O)O)P(O)(=O)O)=O" 4NG InChI InChI 1.03 "InChI=1S/C4H8NO6P/c6-3-1-2(12(9,10)11)4(7)5(3)8/h2-3,6,8H,1H2,(H2,9,10,11)/t2-,3-/m0/s1" 4NG InChIKey InChI 1.03 CGWBGDOPBYWJKZ-HRFVKAFMSA-N 4NG SMILES_CANONICAL CACTVS 3.385 "O[C@H]1C[C@@H](C(=O)N1O)[P](O)(O)=O" 4NG SMILES CACTVS 3.385 "O[CH]1C[CH](C(=O)N1O)[P](O)(O)=O" 4NG SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "C1[C@@H](C(=O)N([C@H]1O)O)P(=O)(O)O" 4NG SMILES "OpenEye OEToolkits" 1.9.2 "C1C(C(=O)N(C1O)O)P(=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 4NG "SYSTEMATIC NAME" ACDLabs 12.01 "[(3S,5S)-1,5-dihydroxy-2-oxopyrrolidin-3-yl]phosphonic acid" 4NG "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "[(3S,5S)-1,5-bis(oxidanyl)-2-oxidanylidene-pyrrolidin-3-yl]phosphonic 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 4NG "Create component" 2015-04-20 RCSB 4NG "Initial release" 2016-07-20 RCSB #