data_PGA # _chem_comp.id PGA _chem_comp.name "2-PHOSPHOGLYCOLIC ACID" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type ATOMS _chem_comp.formula "C2 H5 O6 P" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 1999-07-08 _chem_comp.pdbx_modified_date 2023-11-03 _chem_comp.pdbx_ambiguous_flag N _chem_comp.pdbx_release_status REL _chem_comp.pdbx_replaced_by ? _chem_comp.pdbx_replaces 2PL _chem_comp.formula_weight 156.031 _chem_comp.one_letter_code ? _chem_comp.three_letter_code PGA _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 1AMK _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.pdbx_backbone_atom_flag _chem_comp_atom.pdbx_n_terminal_atom_flag _chem_comp_atom.pdbx_c_terminal_atom_flag _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 PGA P P P 0 1 N N N N N N 8.094 -1.735 18.446 -0.013 0.040 -1.440 P PGA 1 PGA O1P O1P O 0 1 N N N N N N 7.931 -2.097 16.886 0.621 -0.037 0.037 O1P PGA 2 PGA O2P O2P O 0 1 N N N N N N 8.942 -0.509 18.723 -0.726 1.327 -1.602 O2P PGA 3 PGA O3P O3P O 0 1 N N N N N N 8.469 -3.108 18.908 1.160 -0.064 -2.535 O3P PGA 4 PGA O4P O4P O 0 1 N N N N N N 6.541 -1.381 18.575 -1.048 -1.175 -1.644 O4P PGA 5 PGA C2 C2 C 0 1 N N N N N N 9.167 -2.415 16.289 -0.465 0.060 0.960 C2 PGA 6 PGA C1 C1 C 0 1 N N N Y N Y 8.907 -2.451 14.791 0.065 -0.006 2.369 C1 PGA 7 PGA O1 O1 O 0 1 N N N Y N Y 9.892 -2.135 13.999 1.251 -0.126 2.563 O1 PGA 8 PGA O2 O2 O 0 1 N Y N Y N Y 7.838 -2.815 14.318 -0.781 0.066 3.408 O2 PGA 9 PGA HOP3 3HOP H 0 0 N N N N N N 8.565 -2.894 19.828 0.738 -0.013 -3.404 HOP3 PGA 10 PGA HOP4 4HOP H 0 0 N N N N N N 6.637 -1.167 19.495 -0.545 -1.993 -1.530 HOP4 PGA 11 PGA H21 1H2 H 0 1 N N N N N N 9.993 -1.726 16.581 -1.159 -0.763 0.793 H21 PGA 12 PGA H22 2H2 H 0 1 N N N N N N 9.625 -3.351 16.684 -0.983 1.007 0.811 H22 PGA 13 PGA HO2 HO2 H 0 1 N Y N Y N Y 7.675 -2.837 13.382 -0.440 0.023 4.312 HO2 PGA 14 # 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 PGA P O1P SING N N 1 PGA P O2P DOUB N N 2 PGA P O3P SING N N 3 PGA P O4P SING N N 4 PGA O1P C2 SING N N 5 PGA O3P HOP3 SING N N 6 PGA O4P HOP4 SING N N 7 PGA C2 C1 SING N N 8 PGA C2 H21 SING N N 9 PGA C2 H22 SING N N 10 PGA C1 O1 DOUB N N 11 PGA C1 O2 SING N N 12 PGA O2 HO2 SING N N 13 # 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 PGA SMILES ACDLabs 10.04 "O=P(O)(O)OCC(=O)O" PGA SMILES_CANONICAL CACTVS 3.341 "OC(=O)CO[P](O)(O)=O" PGA SMILES CACTVS 3.341 "OC(=O)CO[P](O)(O)=O" PGA SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "C(C(=O)O)OP(=O)(O)O" PGA SMILES "OpenEye OEToolkits" 1.5.0 "C(C(=O)O)OP(=O)(O)O" PGA InChI InChI 1.03 "InChI=1S/C2H5O6P/c3-2(4)1-8-9(5,6)7/h1H2,(H,3,4)(H2,5,6,7)" PGA InChIKey InChI 1.03 ASCFNMCAHFUBCO-UHFFFAOYSA-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 PGA "SYSTEMATIC NAME" ACDLabs 10.04 "(phosphonooxy)acetic acid" PGA "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "2-phosphonooxyethanoic 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 PGA "Create component" 1999-07-08 RCSB PGA "Modify descriptor" 2011-06-04 RCSB PGA "Modify backbone" 2023-11-03 PDBE #