data_S0H # _chem_comp.id S0H _chem_comp.name "(S)-2-HYDROXYPROPYLPHOSPHONIC ACID" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C3 H9 O4 P" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2005-07-06 _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 140.075 _chem_comp.one_letter_code ? _chem_comp.three_letter_code S0H _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 1ZZ7 _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 S0H P1 P1 P 0 1 N N N 83.775 25.222 26.619 -1.024 -0.019 0.021 P1 S0H 1 S0H C2 C2 C 0 1 N N N 83.517 23.683 27.574 0.554 -0.762 0.552 C2 S0H 2 S0H C3 C3 C 0 1 N N S 84.110 23.823 28.987 1.704 -0.143 -0.246 C3 S0H 3 S0H O6 O6 O 0 1 N N N 83.583 24.928 29.659 1.812 1.245 0.073 O6 S0H 4 S0H C1 C1 C 0 1 N N N 83.826 22.950 29.579 3.012 -0.852 0.110 C1 S0H 5 S0H O13 O13 O 0 1 N N N 82.963 25.278 25.398 -1.311 -0.412 -1.514 O13 S0H 6 S0H O14 O14 O 0 1 N N N 85.309 25.366 26.308 -0.943 1.453 0.146 O14 S0H 7 S0H O15 O15 O 0 1 N N N 83.626 26.478 27.521 -2.217 -0.573 0.949 O15 S0H 8 S0H H21 1H2 H 0 1 N N N 82.442 23.386 27.602 0.527 -1.837 0.376 H21 S0H 9 S0H H22 2H2 H 0 1 N N N 83.920 22.790 27.040 0.706 -0.571 1.615 H22 S0H 10 S0H H3 H3 H 0 1 N N N 85.214 23.929 28.873 1.507 -0.256 -1.312 H3 S0H 11 S0H HO6 HO6 H 0 1 N N N 83.949 25.014 30.531 2.546 1.596 -0.450 HO6 S0H 12 S0H H11 1H1 H 0 1 N N N 84.255 23.051 30.602 3.830 -0.412 -0.459 H11 S0H 13 S0H H12 2H1 H 0 1 N N N 82.722 22.788 29.595 3.208 -0.739 1.176 H12 S0H 14 S0H H13A 3H1 H 0 0 N N N 84.116 21.991 29.089 2.929 -1.912 -0.134 H13A S0H 15 S0H H13 H13 H 0 1 N N N 83.097 26.077 24.902 -1.356 -1.377 -1.552 H13 S0H 16 S0H H15 H15 H 0 1 N N N 83.760 27.277 27.025 -3.031 -0.157 0.635 H15 S0H 17 # 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 S0H P1 C2 SING N N 1 S0H P1 O13 SING N N 2 S0H P1 O14 DOUB N N 3 S0H P1 O15 SING N N 4 S0H C2 C3 SING N N 5 S0H C2 H21 SING N N 6 S0H C2 H22 SING N N 7 S0H C3 O6 SING N N 8 S0H C3 C1 SING N N 9 S0H C3 H3 SING N N 10 S0H O6 HO6 SING N N 11 S0H C1 H11 SING N N 12 S0H C1 H12 SING N N 13 S0H C1 H13A SING N N 14 S0H O13 H13 SING N N 15 S0H O15 H15 SING N N 16 # 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 S0H SMILES ACDLabs 10.04 "O=P(O)(O)CC(O)C" S0H SMILES_CANONICAL CACTVS 3.341 "C[C@H](O)C[P](O)(O)=O" S0H SMILES CACTVS 3.341 "C[CH](O)C[P](O)(O)=O" S0H SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "C[C@@H](CP(=O)(O)O)O" S0H SMILES "OpenEye OEToolkits" 1.5.0 "CC(CP(=O)(O)O)O" S0H InChI InChI 1.03 "InChI=1S/C3H9O4P/c1-3(4)2-8(5,6)7/h3-4H,2H2,1H3,(H2,5,6,7)/t3-/m0/s1" S0H InChIKey InChI 1.03 ZFVCONUOLQASEW-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 S0H "SYSTEMATIC NAME" ACDLabs 10.04 "[(2S)-2-hydroxypropyl]phosphonic acid" S0H "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "[(2S)-2-hydroxypropyl]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 S0H "Create component" 2005-07-06 RCSB S0H "Modify descriptor" 2011-06-04 RCSB #