data_DP6 # _chem_comp.id DP6 _chem_comp.name "(3R)-3-HYDROXY-5-{[(R)-HYDROXY(PHOSPHONOOXY)PHOSPHORYL]OXY}-3-METHYLPENTANOIC ACID" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C6 H14 O10 P2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2007-02-15 _chem_comp.pdbx_modified_date 2011-06-04 _chem_comp.pdbx_ambiguous_flag ? _chem_comp.pdbx_release_status REL _chem_comp.pdbx_replaced_by ? _chem_comp.pdbx_replaces ? _chem_comp.formula_weight 308.117 _chem_comp.one_letter_code ? _chem_comp.three_letter_code DP6 _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details "OpenEye/OEToolkits V1.4.2" _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code ? _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 DP6 C3A C3A C 0 1 N N N 23.813 24.338 48.187 2.468 1.516 -1.019 C3A DP6 1 DP6 O1A O1A O 0 1 N N N 28.910 25.362 44.813 7.252 -3.231 -2.353 O1A DP6 2 DP6 O2A O2A O 0 1 N N N 30.564 24.607 46.587 7.271 -0.773 -1.441 O2A DP6 3 DP6 O3A O3A O 0 1 N N N 24.017 26.694 48.658 0.712 0.171 -1.906 O3A DP6 4 DP6 O1B O1B O 0 1 N N N 30.068 23.169 43.348 4.290 -4.036 0.556 O1B DP6 5 DP6 O2B O2B O 0 1 N N N 28.444 21.248 43.833 6.211 -3.748 2.333 O2B DP6 6 DP6 O3B O3B O 0 1 N N N 30.746 21.292 44.982 6.654 -5.159 0.269 O3B DP6 7 DP6 PB PB P 0 1 N N N 29.587 22.230 44.383 5.767 -3.912 0.788 PB DP6 8 DP6 O6 O6 O 0 1 N N N 28.917 22.973 45.644 6.457 -2.639 0.071 O6 DP6 9 DP6 PA PA P 0 1 N N S 29.206 24.517 45.990 6.553 -2.222 -1.488 PA DP6 10 DP6 O5 O5 O 0 1 N N N 28.114 24.769 47.141 5.029 -1.906 -1.921 O5 DP6 11 DP6 C5 C5 C 0 1 N N N 26.719 24.840 46.830 4.263 -0.966 -1.178 C5 DP6 12 DP6 C4 C4 C 0 1 N N N 25.996 25.511 48.001 2.877 -0.867 -1.803 C4 DP6 13 DP6 C3 C3 C 0 1 N N R 24.487 25.655 47.797 1.896 0.094 -1.101 C3 DP6 14 DP6 C2 C2 C 0 1 N N N 24.165 26.003 46.337 1.473 -0.363 0.305 C2 DP6 15 DP6 C1 C1 C 0 1 N N N 24.567 27.418 45.899 0.892 -1.759 0.345 C1 DP6 16 DP6 O1 O1 O 0 1 N N N 25.058 27.621 44.791 -0.139 -2.087 -0.226 O1 DP6 17 DP6 O2 O2 O 0 1 N N N 24.384 28.374 46.643 1.638 -2.616 1.086 O2 DP6 18 DP6 H3A1 1H3A H 0 0 N N N 23.651 23.728 47.286 3.357 1.539 -0.379 H3A1 DP6 19 DP6 H3A2 2H3A H 0 0 N N N 24.458 23.790 48.890 1.741 2.230 -0.619 H3A2 DP6 20 DP6 H3A3 3H3A H 0 0 N N N 22.845 24.549 48.665 2.790 1.865 -2.007 H3A3 DP6 21 DP6 HO2A HO2A H 0 0 N N N 31.214 24.626 45.895 7.570 -0.364 -2.281 HO2A DP6 22 DP6 HO3A HO3A H 0 0 N N N 23.913 26.353 49.539 0.500 1.112 -1.981 HO3A DP6 23 DP6 HO2B HO2B H 0 0 N N N 27.830 21.054 44.531 5.840 -4.363 3.001 HO2B DP6 24 DP6 HO3B HO3B H 0 0 N N N 31.386 21.107 44.305 6.381 -6.069 0.510 HO3B DP6 25 DP6 H51 1H5 H 0 1 N N N 26.571 25.429 45.913 4.209 -1.316 -0.143 H51 DP6 26 DP6 H52 2H5 H 0 1 N N N 26.317 23.829 46.668 4.786 -0.006 -1.205 H52 DP6 27 DP6 H41 1H4 H 0 1 N N N 26.161 24.898 48.899 2.435 -1.873 -1.844 H41 DP6 28 DP6 H42 2H4 H 0 1 N N N 26.407 26.527 48.093 2.975 -0.594 -2.863 H42 DP6 29 DP6 H21 1H2 H 0 1 N N N 23.077 25.910 46.205 0.724 0.317 0.729 H21 DP6 30 DP6 H22 2H2 H 0 1 N N N 24.753 25.309 45.717 2.326 -0.344 0.997 H22 DP6 31 DP6 HO2 HO2 H 0 1 N N N 24.671 29.171 46.212 1.289 -3.532 1.133 HO2 DP6 32 # 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 DP6 C3A C3 SING N N 1 DP6 C3A H3A1 SING N N 2 DP6 C3A H3A2 SING N N 3 DP6 C3A H3A3 SING N N 4 DP6 O1A PA DOUB N N 5 DP6 O2A PA SING N N 6 DP6 O2A HO2A SING N N 7 DP6 O3A C3 SING N N 8 DP6 O3A HO3A SING N N 9 DP6 O1B PB DOUB N N 10 DP6 O2B PB SING N N 11 DP6 O2B HO2B SING N N 12 DP6 O3B PB SING N N 13 DP6 O3B HO3B SING N N 14 DP6 PB O6 SING N N 15 DP6 O6 PA SING N N 16 DP6 PA O5 SING N N 17 DP6 O5 C5 SING N N 18 DP6 C5 C4 SING N N 19 DP6 C5 H51 SING N N 20 DP6 C5 H52 SING N N 21 DP6 C4 C3 SING N N 22 DP6 C4 H41 SING N N 23 DP6 C4 H42 SING N N 24 DP6 C3 C2 SING N N 25 DP6 C2 C1 SING N N 26 DP6 C2 H21 SING N N 27 DP6 C2 H22 SING N N 28 DP6 C1 O1 DOUB N N 29 DP6 C1 O2 SING N N 30 DP6 O2 HO2 SING N N 31 # 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 DP6 SMILES ACDLabs 10.04 "O=P(OP(=O)(OCCC(O)(C)CC(=O)O)O)(O)O" DP6 SMILES_CANONICAL CACTVS 3.341 "C[C@@](O)(CCO[P@](O)(=O)O[P](O)(O)=O)CC(O)=O" DP6 SMILES CACTVS 3.341 "C[C](O)(CCO[P](O)(=O)O[P](O)(O)=O)CC(O)=O" DP6 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "C[C@@](CCO[P@@](=O)(O)OP(=O)(O)O)(CC(=O)O)O" DP6 SMILES "OpenEye OEToolkits" 1.5.0 "CC(CCOP(=O)(O)OP(=O)(O)O)(CC(=O)O)O" DP6 InChI InChI 1.03 "InChI=1S/C6H14O10P2/c1-6(9,4-5(7)8)2-3-15-18(13,14)16-17(10,11)12/h9H,2-4H2,1H3,(H,7,8)(H,13,14)(H2,10,11,12)/t6-/m1/s1" DP6 InChIKey InChI 1.03 SIGQQUBJQXSAMW-ZCFIWIBFSA-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 DP6 "SYSTEMATIC NAME" ACDLabs 10.04 "(3R)-3-hydroxy-5-{[(R)-hydroxy(phosphonooxy)phosphoryl]oxy}-3-methylpentanoic acid" DP6 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(3R)-3-hydroxy-5-(hydroxy-phosphonooxy-phosphoryl)oxy-3-methyl-pentanoic 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 DP6 "Create component" 2007-02-15 RCSB DP6 "Modify descriptor" 2011-06-04 RCSB #