data_SUF # _chem_comp.id SUF _chem_comp.name "[2-(DIMETHYL-LAMBDA~4~-SULFANYL)-1-HYDROXYETHANE-1,1-DIYL]BIS(PHOSPHONIC ACID)" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C4 H14 O7 P2 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2007-01-12 _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 268.162 _chem_comp.one_letter_code ? _chem_comp.three_letter_code SUF _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 SUF P1 P1 P 0 1 N N N 21.636 14.378 40.462 2.109 -2.353 -2.029 P1 SUF 1 SUF P2 P2 P 0 1 N N N 20.163 14.120 43.134 -1.040 -2.269 -1.547 P2 SUF 2 SUF S S S 0 1 N N N 17.632 15.796 41.765 2.264 0.243 -0.058 S SUF 3 SUF O1 O1 O 0 1 N N N 20.843 15.326 43.686 -1.939 -1.730 -0.317 O1 SUF 4 SUF O2 O2 O 0 1 N N N 19.322 13.049 40.792 0.822 -2.428 0.183 O2 SUF 5 SUF O3 O3 O 0 1 N N N 18.747 13.925 43.751 -1.420 -1.247 -2.742 O3 SUF 6 SUF O4 O4 O 0 1 N N N 22.476 13.159 40.734 1.743 -3.878 -2.424 O4 SUF 7 SUF O5 O5 O 0 1 N N N 22.297 15.653 41.057 1.980 -1.568 -3.438 O5 SUF 8 SUF C1 C1 C 0 1 N N N 19.993 14.231 41.289 0.657 -1.770 -1.082 C1 SUF 9 SUF O6 O6 O 0 1 N N N 21.351 14.508 38.999 3.426 -2.171 -1.336 O6 SUF 10 SUF C2 C2 C 0 1 N N N 19.182 15.487 40.840 0.738 -0.275 -0.761 C2 SUF 11 SUF O7 O7 O 0 1 N N N 20.914 12.802 43.327 -1.205 -3.722 -1.878 O7 SUF 12 SUF C3 C3 C 0 1 N N N 16.575 14.389 41.361 2.161 1.999 0.127 C3 SUF 13 SUF C4 C4 C 0 1 N N N 16.916 17.196 40.919 2.311 -0.419 1.581 C4 SUF 14 SUF HS HS H 0 1 N N N 17.781 15.970 43.045 3.332 -0.131 -0.790 HS SUF 15 SUF HO1 HO1 H 0 1 N N N 20.988 15.210 44.618 -2.903 -1.910 -0.320 HO1 SUF 16 SUF HO2 HO2 H 0 1 N N N 19.175 13.137 39.858 0.781 -3.386 0.019 HO2 SUF 17 SUF HO3 HO3 H 0 1 N N N 18.816 13.885 44.698 -2.291 -1.338 -3.185 HO3 SUF 18 SUF HO4 HO4 H 0 1 N N N 22.653 12.707 39.917 2.402 -4.412 -2.916 HO4 SUF 19 SUF HO5 HO5 H 0 1 N N N 22.432 15.534 41.990 2.682 -1.685 -4.112 HO5 SUF 20 SUF H21 1H2 H 0 1 N N N 19.830 16.366 40.977 -0.049 0.022 -0.060 H21 SUF 21 SUF H22 2H2 H 0 1 N N N 18.884 15.302 39.797 0.598 0.325 -1.667 H22 SUF 22 SUF H31 1H3 H 0 1 N N N 16.360 14.389 40.282 1.202 2.241 0.587 H31 SUF 23 SUF H32 2H3 H 0 1 N N N 17.089 13.455 41.632 2.984 2.326 0.765 H32 SUF 24 SUF H33 3H3 H 0 1 N N N 15.632 14.466 41.922 2.238 2.454 -0.861 H33 SUF 25 SUF H41 1H4 H 0 1 N N N 16.769 18.020 41.632 2.551 -1.482 1.517 H41 SUF 26 SUF H42 2H4 H 0 1 N N N 17.592 17.523 40.115 3.078 0.113 2.146 H42 SUF 27 SUF H43 3H4 H 0 1 N N N 15.946 16.907 40.488 1.331 -0.276 2.039 H43 SUF 28 # 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 SUF P1 O6 DOUB N N 1 SUF P1 O4 SING N N 2 SUF P1 O5 SING N N 3 SUF P1 C1 SING N N 4 SUF P2 C1 SING N N 5 SUF P2 O7 DOUB N N 6 SUF P2 O1 SING N N 7 SUF P2 O3 SING N N 8 SUF S C2 SING N N 9 SUF S C4 SING N N 10 SUF S C3 SING N N 11 SUF S HS SING N N 12 SUF O1 HO1 SING N N 13 SUF O2 C1 SING N N 14 SUF O2 HO2 SING N N 15 SUF O3 HO3 SING N N 16 SUF O4 HO4 SING N N 17 SUF O5 HO5 SING N N 18 SUF C1 C2 SING N N 19 SUF C2 H21 SING N N 20 SUF C2 H22 SING N N 21 SUF C3 H31 SING N N 22 SUF C3 H32 SING N N 23 SUF C3 H33 SING N N 24 SUF C4 H41 SING N N 25 SUF C4 H42 SING N N 26 SUF C4 H43 SING N N 27 # 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 SUF SMILES ACDLabs 10.04 "O=P(O)(O)C(O)(P(=O)(O)O)CS(C)C" SUF SMILES_CANONICAL CACTVS 3.341 "C[SH](C)CC(O)([P](O)(O)=O)[P](O)(O)=O" SUF SMILES CACTVS 3.341 "C[SH](C)CC(O)([P](O)(O)=O)[P](O)(O)=O" SUF SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "CS(C)CC(O)(P(=O)(O)O)P(=O)(O)O" SUF SMILES "OpenEye OEToolkits" 1.5.0 "CS(C)CC(O)(P(=O)(O)O)P(=O)(O)O" SUF InChI InChI 1.03 "InChI=1S/C4H14O7P2S/c1-14(2)3-4(5,12(6,7)8)13(9,10)11/h5,14H,3H2,1-2H3,(H2,6,7,8)(H2,9,10,11)" SUF InChIKey InChI 1.03 QRMZYUMGWARYEI-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 SUF "SYSTEMATIC NAME" ACDLabs 10.04 "[2-(dimethyl-lambda~4~-sulfanyl)-1-hydroxyethane-1,1-diyl]bis(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 SUF "Create component" 2007-01-12 RCSB SUF "Modify descriptor" 2011-06-04 RCSB #