data_ETS
# 
_chem_comp.id                                    ETS 
_chem_comp.name                                  (4S-TRANS)-4-(ETHYLAMINO)-5,6-DIHYDRO-6-METHYL-4H-THIENO(2,3-B)THIOPYRAN-2-SULFONAMIDE-7,7-DIOXIDE 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C10 H16 N2 O4 S3" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     1999-07-08 
_chem_comp.pdbx_modified_date                    2008-10-14 
_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                        324.440 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     ETS 
_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        1CIL 
_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 
ETS S1   S1   S 0 1 Y N N -6.186 3.641  15.700 -1.694 0.201  -0.984 S1   ETS 1  
ETS C2   C2   C 0 1 Y N N -5.259 2.249  15.949 -0.166 0.034  -1.895 C2   ETS 2  
ETS C3   C3   C 0 1 Y N N -3.992 2.304  15.364 0.740  -0.075 -0.898 C3   ETS 3  
ETS C4   C4   C 0 1 Y N N -3.820 3.548  14.684 0.328  -0.040 0.439  C4   ETS 4  
ETS C5   C5   C 0 1 N N S -2.600 3.918  13.922 1.312  -0.183 1.591  C5   ETS 5  
ETS C6   C6   C 0 1 N N N -2.563 5.438  13.665 0.774  0.429  2.874  C6   ETS 6  
ETS C7   C7   C 0 1 N N S -3.802 6.015  13.023 -0.504 -0.289 3.327  C7   ETS 7  
ETS S8   S8   S 0 1 N N N -5.060 6.012  14.281 -1.835 0.209  2.184  S8   ETS 8  
ETS C9   C9   C 0 1 Y N N -4.969 4.368  14.788 -1.004 0.114  0.643  C9   ETS 9  
ETS S10  S10  S 0 1 N N N -5.885 0.941  16.891 0.092  0.018  -3.638 S10  ETS 10 
ETS O11  O11  O 0 1 N N N -7.310 0.987  16.729 -1.032 0.679  -4.201 O11  ETS 11 
ETS O12  O12  O 0 1 N N N -5.349 1.041  18.220 1.448  0.393  -3.831 O12  ETS 12 
ETS N13  N13  N 0 1 N N N -5.327 -0.520 16.192 -0.014 -1.556 -4.139 N13  ETS 13 
ETS N14  N14  N 0 1 N N N -2.621 3.175  12.649 2.570  0.486  1.232  N14  ETS 14 
ETS C15  C15  C 0 1 N N N -3.516 7.456  12.563 -0.300 -1.804 3.264  C15  ETS 15 
ETS O16  O16  O 0 1 N N N -6.331 6.223  13.641 -2.840 -0.789 2.073  O16  ETS 16 
ETS O17  O17  O 0 1 N N N -4.697 6.810  15.422 -2.146 1.591  2.303  O17  ETS 17 
ETS C18  C18  C 0 1 N N N -1.355 3.220  11.906 3.641  -0.212 1.954  C18  ETS 18 
ETS C19  C19  C 0 1 N N N -1.435 2.145  10.820 4.997  0.353  1.526  C19  ETS 19 
ETS H3   H3   H 0 1 N N N -3.246 1.494  15.428 1.787  -0.191 -1.136 H3   ETS 20 
ETS H5   H5   H 0 1 N N N -1.686 3.656  14.504 1.510  -1.242 1.759  H5   ETS 21 
ETS H61  H61  H 0 1 N N N -2.334 5.980  14.611 1.528  0.346  3.656  H61  ETS 22 
ETS H62  H62  H 0 1 N N N -1.661 5.702  13.064 0.551  1.482  2.702  H62  ETS 23 
ETS H7   H7   H 0 1 N N N -4.121 5.425  12.132 -0.756 0.008  4.345  H7   ETS 24 
ETS HN31 1HN3 H 0 0 N N N -5.696 -1.291 16.747 0.100  -1.775 -5.077 HN31 ETS 25 
ETS HN32 2HN3 H 0 0 N N N -4.312 -0.551 16.096 -0.191 -2.259 -3.495 HN32 ETS 26 
ETS HN4  HN4  H 0 1 N N N -3.391 3.494  12.061 2.522  1.418  1.616  HN4  ETS 27 
ETS H151 1H15 H 0 0 N N N -4.430 7.882  12.089 -1.211 -2.307 3.587  H151 ETS 28 
ETS H152 2H15 H 0 0 N N N -3.133 8.095  13.392 -0.067 -2.097 2.240  H152 ETS 29 
ETS H153 3H15 H 0 0 N N N -2.626 7.516  11.893 0.523  -2.088 3.919  H153 ETS 30 
ETS H181 1H18 H 0 0 N N N -1.119 4.232  11.503 3.602  -1.276 1.721  H181 ETS 31 
ETS H182 2H18 H 0 0 N N N -0.458 3.115  12.561 3.510  -0.070 3.026  H182 ETS 32 
ETS H191 1H19 H 0 0 N N N -0.473 2.179  10.255 5.792  -0.165 2.062  H191 ETS 33 
ETS H192 2H19 H 0 0 N N N -1.670 1.132  11.222 5.129  0.211  0.454  H192 ETS 34 
ETS H193 3H19 H 0 0 N N N -2.331 2.249  10.165 5.036  1.417  1.760  H193 ETS 35 
# 
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 
ETS S1  C2   SING Y N 1  
ETS S1  C9   SING Y N 2  
ETS C2  C3   DOUB Y N 3  
ETS C2  S10  SING N N 4  
ETS C3  C4   SING Y N 5  
ETS C3  H3   SING N N 6  
ETS C4  C5   SING N N 7  
ETS C4  C9   DOUB Y N 8  
ETS C5  C6   SING N N 9  
ETS C5  N14  SING N N 10 
ETS C5  H5   SING N N 11 
ETS C6  C7   SING N N 12 
ETS C6  H61  SING N N 13 
ETS C6  H62  SING N N 14 
ETS C7  S8   SING N N 15 
ETS C7  C15  SING N N 16 
ETS C7  H7   SING N N 17 
ETS S8  C9   SING N N 18 
ETS S8  O16  DOUB N N 19 
ETS S8  O17  DOUB N N 20 
ETS S10 O11  DOUB N N 21 
ETS S10 O12  DOUB N N 22 
ETS S10 N13  SING N N 23 
ETS N13 HN31 SING N N 24 
ETS N13 HN32 SING N N 25 
ETS N14 C18  SING N N 26 
ETS N14 HN4  SING N N 27 
ETS C15 H151 SING N N 28 
ETS C15 H152 SING N N 29 
ETS C15 H153 SING N N 30 
ETS C18 C19  SING N N 31 
ETS C18 H181 SING N N 32 
ETS C18 H182 SING N N 33 
ETS C19 H191 SING N N 34 
ETS C19 H192 SING N N 35 
ETS C19 H193 SING N N 36 
# 
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 
ETS SMILES           ACDLabs              10.04 O=S(=O)(c1sc2c(c1)C(NCC)CC(C)S2(=O)=O)N                                                                                              
ETS InChI            InChI                1.02b InChI=1/C10H16N2O4S3/c1-3-12-8-4-6(2)18(13,14)10-7(8)5-9(17-10)19(11,15)16/h5-6,8,12H,3-4H2,1-2H3,(H2,11,15,16)/t6-,8-/m0/s1/f/h11H2 
ETS InChIKey         InChI                1.02b IAVUPMFITXYVAF-TXDCOMSSDC                                                                                                            
ETS SMILES_CANONICAL CACTVS               3.341 CCN[C@H]1C[C@H](C)[S](=O)(=O)c2sc(cc12)[S](N)(=O)=O                                                                                  
ETS SMILES           CACTVS               3.341 CCN[CH]1C[CH](C)[S](=O)(=O)c2sc(cc12)[S](N)(=O)=O                                                                                    
ETS SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 CCN[C@H]1C[C@@H](S(=O)(=O)c2c1cc(s2)S(=O)(=O)N)C                                                                                     
ETS SMILES           "OpenEye OEToolkits" 1.5.0 CCNC1CC(S(=O)(=O)c2c1cc(s2)S(=O)(=O)N)C                                                                                              
# 
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 
ETS "SYSTEMATIC NAME" ACDLabs              10.04 "(4S,6S)-4-(ethylamino)-6-methyl-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-sulfonamide 7,7-dioxide" 
ETS "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 (4S,6S)-4-ethylamino-6-methyl-7,7-dioxo-5,6-dihydro-4H-thieno[5,4-b]thiopyran-2-sulfonamide       
# 
