data_P23 # _chem_comp.id P23 _chem_comp.name "PROPYL TRIHYDROGEN DIPHOSPHATE" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C3 H10 O7 P2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2004-07-01 _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 220.055 _chem_comp.one_letter_code ? _chem_comp.three_letter_code P23 _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 1T9A _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 P23 C5 C5 C 0 1 N N N 25.884 119.294 45.598 5.220 0.216 -0.372 C5 P23 1 P23 C6 C6 C 0 1 N N N 26.558 118.804 46.857 4.070 0.320 0.631 C6 P23 2 P23 C7 C7 C 0 1 N N N 26.549 117.549 47.759 2.746 0.032 -0.079 C7 P23 3 P23 O7 O7 O 0 1 N N N 27.210 116.365 47.930 1.672 0.129 0.858 O7 P23 4 P23 PA PA P 0 1 N N R 27.682 115.185 47.318 0.316 -0.184 0.047 PA P23 5 P23 O1A O1A O 0 1 N N N 28.318 114.411 48.311 0.215 0.728 -1.114 O1A P23 6 P23 O2A O2A O 0 1 N N N 26.624 114.430 46.779 0.340 -1.709 -0.468 O2A P23 7 P23 O3A O3A O 0 1 N N N 28.799 115.422 46.187 -0.951 0.037 1.015 O3A P23 8 P23 PB PB P 0 1 N N N 29.898 116.472 45.688 -2.253 0.103 0.069 PB P23 9 P23 O1B O1B O 0 1 N N N 29.409 117.808 45.458 -3.578 -0.072 0.967 O1B P23 10 P23 O2B O2B O 0 1 N N N 30.376 115.687 44.557 -2.298 1.526 -0.682 O2B P23 11 P23 O3B O3B O 0 1 N N N 30.776 116.351 46.875 -2.189 -0.983 -0.934 O3B P23 12 P23 H51 1H5 H 0 1 N N N 24.803 119.188 45.849 6.164 0.421 0.134 H51 P23 13 P23 H52 2H5 H 0 1 N N N 25.891 120.199 44.947 5.245 -0.789 -0.794 H52 P23 14 P23 H53 3H5 H 0 1 N N N 26.109 118.477 44.873 5.071 0.941 -1.172 H53 P23 15 P23 H61 1H6 H 0 1 N N N 26.333 119.621 47.582 4.219 -0.406 1.431 H61 P23 16 P23 H62 2H6 H 0 1 N N N 27.639 118.910 46.606 4.045 1.325 1.053 H62 P23 17 P23 H71 1H7 H 0 1 N N N 25.494 117.205 47.656 2.597 0.758 -0.879 H71 P23 18 P23 H72 2H7 H 0 1 N N N 26.631 118.001 48.775 2.771 -0.973 -0.500 H72 P23 19 P23 H2A H2A H 0 1 N N N 26.942 113.635 46.367 0.406 -2.269 0.318 H2A P23 20 P23 H1B H1B H 0 1 N N N 30.062 118.432 45.162 -4.332 -0.027 0.363 H1B P23 21 P23 H2B H2B H 0 1 N N N 31.029 116.311 44.261 -2.339 2.204 0.006 H2B P23 22 # 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 P23 C5 C6 SING N N 1 P23 C5 H51 SING N N 2 P23 C5 H52 SING N N 3 P23 C5 H53 SING N N 4 P23 C6 C7 SING N N 5 P23 C6 H61 SING N N 6 P23 C6 H62 SING N N 7 P23 C7 O7 SING N N 8 P23 C7 H71 SING N N 9 P23 C7 H72 SING N N 10 P23 O7 PA SING N N 11 P23 PA O1A DOUB N N 12 P23 PA O2A SING N N 13 P23 PA O3A SING N N 14 P23 O2A H2A SING N N 15 P23 O3A PB SING N N 16 P23 PB O1B SING N N 17 P23 PB O2B SING N N 18 P23 PB O3B DOUB N N 19 P23 O1B H1B SING N N 20 P23 O2B H2B SING N N 21 # 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 P23 SMILES ACDLabs 10.04 "O=P(O)(OP(=O)(OCCC)O)O" P23 SMILES_CANONICAL CACTVS 3.341 "CCCO[P@](O)(=O)O[P](O)(O)=O" P23 SMILES CACTVS 3.341 "CCCO[P](O)(=O)O[P](O)(O)=O" P23 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "CCCO[P@@](=O)(O)OP(=O)(O)O" P23 SMILES "OpenEye OEToolkits" 1.5.0 "CCCOP(=O)(O)OP(=O)(O)O" P23 InChI InChI 1.03 "InChI=1S/C3H10O7P2/c1-2-3-9-12(7,8)10-11(4,5)6/h2-3H2,1H3,(H,7,8)(H2,4,5,6)" P23 InChIKey InChI 1.03 JCWMAIAFQQTSAX-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 P23 "SYSTEMATIC NAME" ACDLabs 10.04 "propyl trihydrogen diphosphate" P23 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "phosphono propyl hydrogen phosphate" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site P23 "Create component" 2004-07-01 RCSB P23 "Modify descriptor" 2011-06-04 RCSB #