data_MP3 # _chem_comp.id MP3 _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 2008-10-14 _chem_comp.pdbx_ambiguous_flag N _chem_comp.pdbx_release_status OBS _chem_comp.pdbx_replaced_by 3PG _chem_comp.pdbx_replaces ? _chem_comp.formula_weight 186.057 _chem_comp.one_letter_code ? _chem_comp.three_letter_code MP3 _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 3PGK _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 MP3 O1 O1 O 0 1 N N N 24.052 -5.073 9.846 0.285 -0.633 -3.692 O1 MP3 1 MP3 C1 C1 C 0 1 N N N 24.605 -6.221 10.041 -0.302 0.006 -2.852 C1 MP3 2 MP3 O2 O2 O 0 1 N N N 24.762 -6.666 11.242 -1.625 0.202 -2.964 O2 MP3 3 MP3 C2 C2 C 0 1 N N R 25.074 -7.052 8.848 0.448 0.582 -1.680 C2 MP3 4 MP3 OH OH O 0 1 N N N 26.466 -6.865 8.643 1.831 0.239 -1.785 OH MP3 5 MP3 C3 C3 C 0 1 N N N 24.311 -6.631 7.585 -0.121 0.012 -0.379 C3 MP3 6 MP3 OPC OPC O 0 1 N N N 24.619 -5.270 7.220 0.590 0.559 0.731 OPC MP3 7 MP3 PC PC P 0 1 N N N 24.213 -4.733 5.765 -0.057 -0.079 2.059 PC MP3 8 MP3 OC1 OC1 O 0 1 N N N 22.839 -4.184 5.792 0.083 -1.552 2.018 OC1 MP3 9 MP3 OC2 OC2 O 0 1 N N N 24.267 -5.841 4.785 0.701 0.495 3.357 OC2 MP3 10 MP3 OC3 OC3 O 0 1 N N N 25.148 -3.668 5.338 -1.618 0.307 2.134 OC3 MP3 11 MP3 HO2 HO2 H 0 1 N N N 25.169 -7.512 11.385 -2.107 -0.167 -3.717 HO2 MP3 12 MP3 H2 H2 H 0 1 N N N 24.874 -8.128 9.059 0.342 1.667 -1.679 H2 MP3 13 MP3 HO HO H 0 1 N N N 26.757 -7.381 7.901 1.880 -0.726 -1.783 HO MP3 14 MP3 H31 1H3 H 0 1 N N N 24.496 -7.334 6.740 -1.176 0.274 -0.299 H31 MP3 15 MP3 H32 2H3 H 0 1 N N N 23.212 -6.786 7.698 -0.015 -1.072 -0.381 H32 MP3 16 MP3 HOC2 2HOC H 0 0 N N N 24.026 -5.522 3.922 0.283 0.088 4.129 HOC2 MP3 17 MP3 HOC3 3HOC H 0 0 N N N 24.907 -3.349 4.475 -1.666 1.273 2.160 HOC3 MP3 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 MP3 O1 C1 DOUB N N 1 MP3 C1 O2 SING N N 2 MP3 C1 C2 SING N N 3 MP3 O2 HO2 SING N N 4 MP3 C2 OH SING N N 5 MP3 C2 C3 SING N N 6 MP3 C2 H2 SING N N 7 MP3 OH HO SING N N 8 MP3 C3 OPC SING N N 9 MP3 C3 H31 SING N N 10 MP3 C3 H32 SING N N 11 MP3 OPC PC SING N N 12 MP3 PC OC1 DOUB N N 13 MP3 PC OC2 SING N N 14 MP3 PC OC3 SING N N 15 MP3 OC2 HOC2 SING N N 16 MP3 OC3 HOC3 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 MP3 SMILES ACDLabs 10.04 "O=P(O)(O)OCC(O)C(=O)O" MP3 InChI InChI 1.02b "InChI=1/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/f/h5,7-8H" MP3 InChIKey InChI 1.02b OSJPPGNTCRNQQC-SFISFHFCDB MP3 SMILES_CANONICAL CACTVS 3.341 "O[C@H](CO[P](O)(O)=O)C(O)=O" MP3 SMILES CACTVS 3.341 "O[CH](CO[P](O)(O)=O)C(O)=O" MP3 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "C([C@H](C(=O)O)O)OP(=O)(O)O" MP3 SMILES "OpenEye OEToolkits" 1.5.0 "C(C(C(=O)O)O)OP(=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 MP3 "SYSTEMATIC NAME" ACDLabs 10.04 "(2R)-2-hydroxy-3-(phosphonooxy)propanoic acid" MP3 "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 MP3 "Create component" 1999-07-08 RCSB #