data_3PG # _chem_comp.id 3PG _chem_comp.name "3-PHOSPHOGLYCERIC ACID" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C3 H7 O7 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 2011-06-04 _chem_comp.pdbx_ambiguous_flag N _chem_comp.pdbx_release_status REL _chem_comp.pdbx_replaced_by ? _chem_comp.pdbx_replaces MP3 _chem_comp.formula_weight 186.057 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 3PG _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 1QHF _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 3PG C1 C1 C 0 1 N N N -0.744 19.034 -27.524 -0.302 0.006 -2.852 C1 3PG 1 3PG O1 O1 O 0 1 N N N -0.531 18.455 -28.723 0.285 -0.633 -3.692 O1 3PG 2 3PG O2 O2 O 0 1 N N N -0.375 20.326 -27.423 -1.625 0.202 -2.964 O2 3PG 3 3PG C2 C2 C 0 1 N N R -1.371 18.380 -26.368 0.448 0.582 -1.680 C2 3PG 4 3PG O3 O3 O 0 1 N N N -0.437 17.437 -25.824 1.831 0.239 -1.785 O3 3PG 5 3PG C3 C3 C 0 1 N N N -2.680 17.749 -26.851 -0.121 0.012 -0.379 C3 3PG 6 3PG O1P O1P O 0 1 N N N -3.425 17.282 -25.752 0.590 0.559 0.731 O1P 3PG 7 3PG P P P 0 1 N N N -4.499 18.399 -25.160 -0.057 -0.079 2.059 P 3PG 8 3PG O2P O2P O 0 1 N N N -3.765 19.152 -23.845 0.083 -1.552 2.018 O2P 3PG 9 3PG O3P O3P O 0 1 N N N -4.731 19.624 -26.311 0.701 0.495 3.357 O3P 3PG 10 3PG O4P O4P O 0 1 N N N -5.969 17.739 -24.689 -1.618 0.307 2.134 O4P 3PG 11 3PG HO2 HO2 H 0 1 N N N -0.525 20.733 -26.578 -2.107 -0.167 -3.717 HO2 3PG 12 3PG H2 H2 H 0 1 N N N -1.624 19.089 -25.546 0.342 1.667 -1.679 H2 3PG 13 3PG HO3 HO3 H 0 1 N N N -0.842 17.014 -25.076 1.880 -0.726 -1.783 HO3 3PG 14 3PG H31 1H3 H 0 1 N N N -3.270 18.447 -27.488 -1.176 0.274 -0.299 H31 3PG 15 3PG H32 2H3 H 0 1 N N N -2.503 16.948 -27.606 -0.015 -1.072 -0.381 H32 3PG 16 3PG HOP3 3HOP H 0 0 N N N -5.346 20.263 -25.972 0.283 0.088 4.129 HOP3 3PG 17 3PG HOP4 4HOP H 0 0 N N N -6.584 18.378 -24.350 -1.666 1.273 2.160 HOP4 3PG 18 # 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 3PG C1 O1 DOUB N N 1 3PG C1 O2 SING N N 2 3PG C1 C2 SING N N 3 3PG O2 HO2 SING N N 4 3PG C2 O3 SING N N 5 3PG C2 C3 SING N N 6 3PG C2 H2 SING N N 7 3PG O3 HO3 SING N N 8 3PG C3 O1P SING N N 9 3PG C3 H31 SING N N 10 3PG C3 H32 SING N N 11 3PG O1P P SING N N 12 3PG P O2P DOUB N N 13 3PG P O3P SING N N 14 3PG P O4P SING N N 15 3PG O3P HOP3 SING N N 16 3PG O4P HOP4 SING N N 17 # 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 3PG SMILES ACDLabs 10.04 "O=P(O)(O)OCC(O)C(=O)O" 3PG SMILES_CANONICAL CACTVS 3.341 "O[C@H](CO[P](O)(O)=O)C(O)=O" 3PG SMILES CACTVS 3.341 "O[CH](CO[P](O)(O)=O)C(O)=O" 3PG SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "C([C@H](C(=O)O)O)OP(=O)(O)O" 3PG SMILES "OpenEye OEToolkits" 1.5.0 "C(C(C(=O)O)O)OP(=O)(O)O" 3PG InChI InChI 1.03 "InChI=1S/C3H7O7P/c4-2(3(5)6)1-10-11(7,8)9/h2,4H,1H2,(H,5,6)(H2,7,8,9)/t2-/m1/s1" 3PG InChIKey InChI 1.03 OSJPPGNTCRNQQC-UWTATZPHSA-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 3PG "SYSTEMATIC NAME" ACDLabs 10.04 "(2R)-2-hydroxy-3-(phosphonooxy)propanoic acid" 3PG "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2R)-2-hydroxy-3-phosphonooxy-propanoic 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 3PG "Create component" 1999-07-08 RCSB 3PG "Modify descriptor" 2011-06-04 RCSB #