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                    2008-10-14 
_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 InChI            InChI                1.02b InChI=1/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)/f/h6-7,9-10H 
SUF InChIKey         InChI                1.02b QRMZYUMGWARYEI-RWPUQTAPCK                                                                                 
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                                                                            
# 
_pdbx_chem_comp_identifier.comp_id           SUF 
_pdbx_chem_comp_identifier.type              "SYSTEMATIC NAME" 
_pdbx_chem_comp_identifier.program           ACDLabs 
_pdbx_chem_comp_identifier.program_version   10.04 
_pdbx_chem_comp_identifier.identifier        "[2-(dimethyl-lambda~4~-sulfanyl)-1-hydroxyethane-1,1-diyl]bis(phosphonic acid)" 
# 
