data_X15 # _chem_comp.id X15 _chem_comp.name "1,3-BISPHOSPHOGLYCERIC ACID" _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C3 H8 O10 P2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2009-12-21 _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 ? _chem_comp.formula_weight 266.037 _chem_comp.one_letter_code ? _chem_comp.three_letter_code X15 _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 2X15 _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site EBI # 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 X15 OAG OAG O 0 1 N N N 2.464 -7.580 -20.602 3.833 2.065 0.392 OAG X15 1 X15 PAO PAO P 0 1 N N N 1.952 -9.058 -20.530 3.392 0.574 -0.023 PAO X15 2 X15 OAH OAH O 0 1 N N N 3.092 -9.976 -20.170 3.453 0.433 -1.496 OAH X15 3 X15 OAF OAF O 0 1 N N N 1.189 -9.490 -21.779 4.388 -0.491 0.659 OAF X15 4 X15 OAK OAK O 0 1 N N N 0.648 -9.134 -19.118 1.887 0.299 0.480 OAK X15 5 X15 CAM CAM C 0 1 N N N 1.065 -8.982 -17.888 1.328 -0.867 0.122 CAM X15 6 X15 OAB OAB O 0 1 N N N 2.260 -8.859 -17.628 1.952 -1.656 -0.548 OAB X15 7 X15 CAL CAL C 0 1 N N R -0.059 -8.723 -16.857 -0.078 -1.194 0.557 CAL X15 8 X15 OAA OAA O 0 1 N N N 0.495 -8.298 -15.618 -0.403 -2.526 0.155 OAA X15 9 X15 CAI CAI C 0 1 N N N -0.951 -9.922 -16.546 -1.054 -0.212 -0.094 CAI X15 10 X15 OAJ OAJ O 0 1 N N N -0.189 -11.023 -16.251 -2.371 -0.447 0.407 OAJ X15 11 X15 PAN PAN P 0 1 N N N -0.680 -12.433 -16.717 -3.653 0.407 -0.063 PAN X15 12 X15 OAD OAD O 0 1 N N N 0.143 -13.471 -15.901 -4.982 -0.212 0.602 OAD X15 13 X15 OAE OAE O 0 1 N N N -2.179 -12.556 -16.170 -3.480 1.937 0.407 OAE X15 14 X15 OAC OAC O 0 1 N N N -0.485 -12.639 -18.193 -3.768 0.353 -1.537 OAC X15 15 X15 HAG HAG H 0 1 N N N 2.568 -7.237 -19.722 4.731 2.300 0.120 HAG X15 16 X15 HAF HAF H 0 1 N N N 0.266 -9.580 -21.572 4.400 -0.455 1.625 HAF X15 17 X15 HAL HAL H 0 1 N N N -0.683 -7.955 -17.337 -0.151 -1.113 1.641 HAL X15 18 X15 HAA HAA H 0 1 N N N 1.436 -8.203 -15.707 -0.359 -2.671 -0.800 HAA X15 19 X15 HAI1 HAI1 H 0 0 N N N -1.589 -9.683 -15.682 -0.752 0.809 0.140 HAI1 X15 20 X15 HAI2 HAI2 H 0 0 N N N -1.571 -10.143 -17.427 -1.046 -0.354 -1.175 HAI2 X15 21 X15 HAD HAD H 0 1 N N N 0.311 -14.236 -16.439 -5.795 0.253 0.363 HAD X15 22 X15 HAE HAE H 0 1 N N N -2.169 -12.580 -15.220 -3.399 2.048 1.364 HAE X15 23 # 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 X15 OAG PAO SING N N 1 X15 PAO OAH DOUB N N 2 X15 PAO OAF SING N N 3 X15 PAO OAK SING N N 4 X15 OAK CAM SING N N 5 X15 CAM OAB DOUB N N 6 X15 CAM CAL SING N N 7 X15 CAL OAA SING N N 8 X15 CAL CAI SING N N 9 X15 CAI OAJ SING N N 10 X15 OAJ PAN SING N N 11 X15 PAN OAD SING N N 12 X15 PAN OAE SING N N 13 X15 PAN OAC DOUB N N 14 X15 OAG HAG SING N N 15 X15 OAF HAF SING N N 16 X15 CAL HAL SING N N 17 X15 OAA HAA SING N N 18 X15 CAI HAI1 SING N N 19 X15 CAI HAI2 SING N N 20 X15 OAD HAD SING N N 21 X15 OAE HAE SING N N 22 # 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 X15 SMILES ACDLabs 10.04 "O=P(O)(O)OCC(O)C(=O)OP(=O)(O)O" X15 SMILES_CANONICAL CACTVS 3.352 "O[C@H](CO[P](O)(O)=O)C(=O)O[P](O)(O)=O" X15 SMILES CACTVS 3.352 "O[CH](CO[P](O)(O)=O)C(=O)O[P](O)(O)=O" X15 SMILES_CANONICAL "OpenEye OEToolkits" 1.6.1 "C([C@H](C(=O)OP(=O)(O)O)O)OP(=O)(O)O" X15 SMILES "OpenEye OEToolkits" 1.6.1 "C(C(C(=O)OP(=O)(O)O)O)OP(=O)(O)O" X15 InChI InChI 1.03 "InChI=1S/C3H8O10P2/c4-2(1-12-14(6,7)8)3(5)13-15(9,10)11/h2,4H,1H2,(H2,6,7,8)(H2,9,10,11)/t2-/m1/s1" X15 InChIKey InChI 1.03 LJQLQCAXBUHEAZ-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 X15 "SYSTEMATIC NAME" ACDLabs 10.04 "(2R)-2-hydroxy-1-oxopropane-1,3-diyl bis[dihydrogen (phosphate)]" X15 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.6.1 "phosphono (2R)-2-hydroxy-3-phosphonooxy-propanoate" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site X15 "Create component" 2009-12-21 EBI X15 "Modify descriptor" 2011-06-04 RCSB #