data_S70 # _chem_comp.id S70 _chem_comp.name "3-HYDROXY-2-OXO-4-PHOPHONOXY- BUTYL)-PHOSPHONIC ACID" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C4 H10 O9 P2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2003-09-09 _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 264.064 _chem_comp.one_letter_code ? _chem_comp.three_letter_code S70 _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 1QXS _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 S70 C1 C1 C 0 1 N N N 22.647 -16.056 19.413 0.715 -2.982 -2.852 C1 S70 1 S70 C2 C2 C 0 1 N N S 21.966 -17.390 18.850 0.636 -1.639 -2.140 C2 S70 2 S70 C3 C3 C 0 1 N N N 20.369 -17.178 18.590 1.048 -1.728 -0.674 C3 S70 3 S70 C4 C4 C 0 1 N N N 19.739 -17.225 17.194 0.212 -2.612 0.220 C4 S70 4 S70 O5 O5 O 0 1 N N N 22.663 -17.638 17.625 1.485 -0.721 -2.812 O5 S70 5 S70 O6 O6 O 0 1 N N N 19.571 -16.948 19.518 2.028 -1.124 -0.239 O6 S70 6 S70 O7 O7 O 0 1 N N N 23.746 -15.661 18.555 2.048 -3.480 -2.801 O7 S70 7 S70 P8 P8 P 0 1 N N N 18.049 -17.022 17.345 0.784 -2.670 1.931 P8 S70 8 S70 O9 O9 O 0 1 N N N 17.530 -17.116 15.832 -0.171 -3.791 2.581 O9 S70 9 S70 O10 O10 O 0 1 N N N 17.374 -18.215 18.186 0.791 -1.342 2.606 O10 S70 10 S70 O11 O11 O 0 1 N N N 17.690 -15.597 17.957 2.211 -3.404 1.797 O11 S70 11 S70 P12 P12 P 0 1 N N N 24.732 -14.334 18.717 2.360 -4.903 -3.500 P12 S70 12 S70 O13 O13 O 0 1 N N N 25.783 -14.296 17.518 3.787 -5.360 -3.404 O13 S70 13 S70 O14 O14 O 0 1 N N N 25.422 -14.245 20.185 1.790 -4.728 -5.003 O14 S70 14 S70 O15 O15 O 0 1 N N N 23.764 -12.995 18.526 1.280 -5.886 -2.805 O15 S70 15 S70 H11 1H1 H 0 1 N N N 21.906 -15.233 19.548 0.417 -2.899 -3.901 H11 S70 16 S70 H12 2H1 H 0 1 N N N 22.965 -16.165 20.476 0.070 -3.714 -2.355 H12 S70 17 S70 HC2 HC2 H 0 1 N N N 22.037 -18.242 19.565 -0.385 -1.245 -2.191 HC2 S70 18 S70 H41 1H4 H 0 1 N N N 20.196 -16.485 16.495 -0.818 -2.245 0.220 H41 S70 19 S70 H42 2H4 H 0 1 N N N 20.008 -18.152 16.636 0.230 -3.631 -0.177 H42 S70 20 S70 HO5 HO5 H 0 1 N N N 22.258 -18.430 17.290 1.927 -0.192 -2.127 HO5 S70 21 S70 HO1 HO1 H 0 1 N N N 17.618 -15.667 18.902 2.746 -3.526 2.610 HO1 S70 22 S70 HO2 HO2 H 0 1 N N N 26.367 -14.228 20.091 1.926 -5.453 -5.649 HO2 S70 23 S70 HO3 HO3 H 0 1 N N N 16.580 -17.135 15.823 -0.073 -3.983 3.538 HO3 S70 24 S70 HO4 HO4 H 0 1 N N N 23.579 -12.613 19.376 1.322 -6.847 -2.995 HO4 S70 25 # 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 S70 C1 C2 SING N N 1 S70 C1 O7 SING N N 2 S70 C1 H11 SING N N 3 S70 C1 H12 SING N N 4 S70 C2 C3 SING N N 5 S70 C2 O5 SING N N 6 S70 C2 HC2 SING N N 7 S70 C3 C4 SING N N 8 S70 C3 O6 DOUB N N 9 S70 C4 P8 SING N N 10 S70 C4 H41 SING N N 11 S70 C4 H42 SING N N 12 S70 O5 HO5 SING N N 13 S70 O7 P12 SING N N 14 S70 P8 O9 SING N N 15 S70 P8 O10 DOUB N N 16 S70 P8 O11 SING N N 17 S70 P12 O13 DOUB N N 18 S70 P12 O14 SING N N 19 S70 P12 O15 SING N N 20 S70 HO1 O11 SING N N 21 S70 HO2 O14 SING N N 22 S70 HO3 O9 SING N N 23 S70 HO4 O15 SING N N 24 # 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 S70 SMILES ACDLabs 10.04 "O=P(O)(O)OCC(O)C(=O)CP(=O)(O)O" S70 SMILES_CANONICAL CACTVS 3.341 "O[C@@H](CO[P](O)(O)=O)C(=O)C[P](O)(O)=O" S70 SMILES CACTVS 3.341 "O[CH](CO[P](O)(O)=O)C(=O)C[P](O)(O)=O" S70 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "C([C@@H](C(=O)CP(=O)(O)O)O)OP(=O)(O)O" S70 SMILES "OpenEye OEToolkits" 1.5.0 "C(C(C(=O)CP(=O)(O)O)O)OP(=O)(O)O" S70 InChI InChI 1.03 "InChI=1S/C4H10O9P2/c5-3(1-13-15(10,11)12)4(6)2-14(7,8)9/h3,5H,1-2H2,(H2,7,8,9)(H2,10,11,12)/t3-/m0/s1" S70 InChIKey InChI 1.03 ISHNYNQEXZYUQN-VKHMYHEASA-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 S70 "SYSTEMATIC NAME" ACDLabs 10.04 "[(3S)-3-hydroxy-2-oxo-4-(phosphonooxy)butyl]phosphonic acid" S70 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "[(3S)-3-hydroxy-2-oxo-4-phosphonooxy-butyl]phosphonic 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 S70 "Create component" 2003-09-09 RCSB S70 "Modify descriptor" 2011-06-04 RCSB #