data_PTS
# 
_chem_comp.id                                    PTS 
_chem_comp.name                                  "(4S-TRANS)-4-(AMINO)-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                               "C8 H12 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                        296.387 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     PTS 
_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        1CIM 
_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 
PTS S1   S1   S 0 1 Y N N -6.170 3.652  15.475 1.390  -0.149 -0.609 S1   PTS 1  
PTS C2   C2   C 0 1 Y N N -5.326 2.202  15.686 0.012  -0.037 -1.741 C2   PTS 2  
PTS C3   C3   C 0 1 Y N N -3.999 2.288  15.211 -1.038 0.031  -0.893 C3   PTS 3  
PTS C4   C4   C 0 1 Y N N -3.730 3.568  14.627 -0.833 0.007  0.491  C4   PTS 4  
PTS C5   C5   C 0 1 N N S -2.418 3.951  13.990 -1.985 0.093  1.481  C5   PTS 5  
PTS C6   C6   C 0 1 N N N -2.316 5.487  13.736 -1.621 -0.508 2.828  C6   PTS 6  
PTS C7   C7   C 0 1 N N S -3.554 6.063  13.053 -0.459 0.260  3.473  C7   PTS 7  
PTS S8   S8   S 0 1 N N N -4.895 6.015  14.214 1.052  -0.170 2.546  S8   PTS 8  
PTS C9   C9   C 0 1 Y N N -4.882 4.390  14.657 0.459  -0.097 0.895  C9   PTS 9  
PTS S10  S10  S 0 1 N N N -5.889 0.921  16.712 0.020  -0.023 -3.503 S10  PTS 10 
PTS O11  O11  O 0 1 N N N -7.313 0.792  16.657 1.242  -0.636 -3.888 O11  PTS 11 
PTS O12  O12  O 0 1 N N N -5.305 1.054  18.013 -1.275 -0.451 -3.898 O12  PTS 12 
PTS N13  N13  N 0 1 N N N -5.285 -0.582 16.093 0.138  1.556  -3.984 N13  PTS 13 
PTS N14  N14  N 0 1 N N N -2.235 3.271  12.677 -3.141 -0.627 0.931  N14  PTS 14 
PTS C15  C15  C 0 1 N N N -3.412 7.537  12.681 -0.715 1.765  3.381  C15  PTS 15 
PTS O16  O16  O 0 1 N N N -6.097 6.350  13.488 2.017  0.870  2.591  O16  PTS 16 
PTS O17  O17  O 0 1 N N N -4.514 6.831  15.330 1.400  -1.539 2.705  O17  PTS 17 
PTS H3   H3   H 0 1 N N N -3.269 1.464  15.286 -2.041 0.107  -1.286 H3   PTS 18 
PTS H5   H5   H 0 1 N N N -1.628 3.633  14.710 -2.255 1.140  1.621  H5   PTS 19 
PTS H61  H61  H 0 1 N N N -2.093 6.032  14.682 -1.329 -1.549 2.689  H61  PTS 20 
PTS H62  H62  H 0 1 N N N -1.393 5.734  13.161 -2.488 -0.465 3.487  H62  PTS 21 
PTS H7   H7   H 0 1 N N N -3.713 5.459  12.129 -0.352 -0.035 4.516  H7   PTS 22 
PTS HN31 1HN3 H 0 0 N N N -5.616 -1.335 16.696 0.158  1.775  -4.929 HN31 PTS 23 
PTS HN32 2HN3 H 0 0 N N N -4.270 -0.582 15.985 0.187  2.263  -3.321 HN32 PTS 24 
PTS HN41 1HN4 H 0 0 N N N -1.347 3.530  12.246 -3.353 -0.201 0.041  HN41 PTS 25 
PTS HN42 2HN4 H 0 0 N N N -3.020 3.447  12.051 -2.831 -1.567 0.737  HN42 PTS 26 
PTS H151 1H15 H 0 0 N N N -4.316 7.957  12.182 0.122  2.304  3.823  H151 PTS 27 
PTS H152 2H15 H 0 0 N N N -3.134 8.144  13.573 -0.821 2.053  2.335  H152 PTS 28 
PTS H153 3H15 H 0 0 N N N -2.503 7.701  12.055 -1.630 2.012  3.921  H153 PTS 29 
# 
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 
PTS S1  C2   SING Y N 1  
PTS S1  C9   SING Y N 2  
PTS C2  C3   DOUB Y N 3  
PTS C2  S10  SING N N 4  
PTS C3  C4   SING Y N 5  
PTS C3  H3   SING N N 6  
PTS C4  C5   SING N N 7  
PTS C4  C9   DOUB Y N 8  
PTS C5  C6   SING N N 9  
PTS C5  N14  SING N N 10 
PTS C5  H5   SING N N 11 
PTS C6  C7   SING N N 12 
PTS C6  H61  SING N N 13 
PTS C6  H62  SING N N 14 
PTS C7  S8   SING N N 15 
PTS C7  C15  SING N N 16 
PTS C7  H7   SING N N 17 
PTS S8  C9   SING N N 18 
PTS S8  O16  DOUB N N 19 
PTS S8  O17  DOUB N N 20 
PTS S10 O11  DOUB N N 21 
PTS S10 O12  DOUB N N 22 
PTS S10 N13  SING N N 23 
PTS N13 HN31 SING N N 24 
PTS N13 HN32 SING N N 25 
PTS N14 HN41 SING N N 26 
PTS N14 HN42 SING N N 27 
PTS C15 H151 SING N N 28 
PTS C15 H152 SING N N 29 
PTS C15 H153 SING N N 30 
# 
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 
PTS SMILES           ACDLabs              10.04 O=S(=O)(c1sc2c(c1)C(N)CC(C)S2(=O)=O)N                                                                                   
PTS InChI            InChI                1.02b InChI=1/C8H12N2O4S3/c1-4-2-6(9)5-3-7(17(10,13)14)15-8(5)16(4,11)12/h3-4,6H,2,9H2,1H3,(H2,10,13,14)/t4-,6-/m0/s1/f/h10H2 
PTS InChIKey         InChI                1.02b HVURBRAECUMAHY-PZMCYUSPDN                                                                                               
PTS SMILES_CANONICAL CACTVS               3.341 C[C@H]1C[C@H](N)c2cc(sc2[S]1(=O)=O)[S](N)(=O)=O                                                                         
PTS SMILES           CACTVS               3.341 C[CH]1C[CH](N)c2cc(sc2[S]1(=O)=O)[S](N)(=O)=O                                                                           
PTS SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 C[C@H]1C[C@@H](c2cc(sc2S1(=O)=O)S(=O)(=O)N)N                                                                            
PTS SMILES           "OpenEye OEToolkits" 1.5.0 CC1CC(c2cc(sc2S1(=O)=O)S(=O)(=O)N)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 
PTS "SYSTEMATIC NAME" ACDLabs              10.04 "(4S,6S)-4-amino-6-methyl-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-sulfonamide 7,7-dioxide" 
PTS "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 (4S,6S)-4-amino-6-methyl-7,7-dioxo-5,6-dihydro-4H-thieno[5,4-b]thiopyran-2-sulfonamide     
# 
