data_KPC
# 
_chem_comp.id                                    KPC 
_chem_comp.name                                  (2-[2-KETOPROPYLTHIO]ETHANESULFONATE 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C5 H10 O4 S2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2002-09-20 
_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                        198.260 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     KPC 
_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        1MO9 
_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 
KPC CAK  CAK  C 0 1 N N N 25.859 -2.491 10.433 -1.091 0.000  5.198  CAK  KPC 1  
KPC CAJ  CAJ  C 0 1 N N N 25.035 -2.276 11.704 -0.145 0.000  4.025  CAJ  KPC 2  
KPC OAC  OAC  O 0 1 N N N 23.862 -1.906 11.622 1.047  0.000  4.212  OAC  KPC 3  
KPC CAI  CAI  C 0 1 N N N 25.677 -2.512 13.072 -0.687 0.000  2.619  CAI  KPC 4  
KPC SAH  SAH  S 0 1 N N N 24.445 -2.400 14.424 0.690  0.000  1.440  SAH  KPC 5  
KPC CAG  CAG  C 0 1 N N N 23.859 -4.126 14.486 -0.231 0.000  -0.121 CAG  KPC 6  
KPC CAF  CAF  C 0 1 N N N 22.492 -4.310 13.836 0.750  0.000  -1.294 CAF  KPC 7  
KPC SAE  SAE  S 0 1 N N N 21.959 -6.053 13.853 -0.171 0.000  -2.856 SAE  KPC 8  
KPC OAD  OAD  O 0 1 N N N 22.978 -6.877 13.126 -0.822 -1.243 -3.080 OAD  KPC 9  
KPC OAL  OAL  O 0 1 N N N 21.841 -6.527 15.270 0.928  0.000  -3.908 OAL  KPC 10 
KPC OAB  OAB  O 0 1 N N N 20.626 -6.174 13.179 -0.821 1.243  -3.080 OAB  KPC 11 
KPC HAK1 1HAK H 0 0 N N N 26.920 -2.825 10.507 -0.520 0.000  6.126  HAK1 KPC 12 
KPC HAK2 2HAK H 0 0 N N N 25.310 -3.202 9.772  -1.719 0.890  5.158  HAK2 KPC 13 
KPC HAK3 3HAK H 0 0 N N N 25.825 -1.554 9.828  -1.719 -0.890 5.158  HAK3 KPC 14 
KPC HAI1 1HAI H 0 0 N N N 26.227 -3.481 13.101 -1.297 -0.890 2.465  HAI1 KPC 15 
KPC HAI2 2HAI H 0 0 N N N 26.534 -1.820 13.244 -1.297 0.890  2.465  HAI2 KPC 16 
KPC HAG1 1HAG H 0 0 N N N 24.609 -4.818 14.039 -0.859 -0.890 -0.173 HAG1 KPC 17 
KPC HAG2 2HAG H 0 0 N N N 23.858 -4.510 15.532 -0.859 0.890  -0.173 HAG2 KPC 18 
KPC HAF1 1HAF H 0 0 N N N 21.727 -3.648 14.306 1.378  0.890  -1.242 HAF1 KPC 19 
KPC HAF2 2HAF H 0 0 N N N 22.475 -3.891 12.802 1.378  -0.890 -1.242 HAF2 KPC 20 
KPC HAL1 1HAL H 0 0 N N N 21.563 -7.435 15.278 0.490  0.000  -4.770 HAL1 KPC 21 
# 
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 
KPC CAK CAJ  SING N N 1  
KPC CAK HAK1 SING N N 2  
KPC CAK HAK2 SING N N 3  
KPC CAK HAK3 SING N N 4  
KPC CAJ OAC  DOUB N N 5  
KPC CAJ CAI  SING N N 6  
KPC CAI SAH  SING N N 7  
KPC CAI HAI1 SING N N 8  
KPC CAI HAI2 SING N N 9  
KPC SAH CAG  SING N N 10 
KPC CAG CAF  SING N N 11 
KPC CAG HAG1 SING N N 12 
KPC CAG HAG2 SING N N 13 
KPC CAF SAE  SING N N 14 
KPC CAF HAF1 SING N N 15 
KPC CAF HAF2 SING N N 16 
KPC SAE OAD  DOUB N N 17 
KPC SAE OAL  SING N N 18 
KPC SAE OAB  DOUB N N 19 
KPC OAL HAL1 SING N N 20 
# 
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 
KPC SMILES           ACDLabs              10.04 O=S(=O)(O)CCSCC(=O)C                                                  
KPC InChI            InChI                1.02b InChI=1/C5H10O4S2/c1-5(6)4-10-2-3-11(7,8)9/h2-4H2,1H3,(H,7,8,9)/f/h7H 
KPC InChIKey         InChI                1.02b CRNXHFXAXBWIRH-QDQILVOLCB                                             
KPC SMILES_CANONICAL CACTVS               3.341 CC(=O)CSCC[S](O)(=O)=O                                                
KPC SMILES           CACTVS               3.341 CC(=O)CSCC[S](O)(=O)=O                                                
KPC SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 CC(=O)CSCCS(=O)(=O)O                                                  
KPC SMILES           "OpenEye OEToolkits" 1.5.0 CC(=O)CSCCS(=O)(=O)O                                                  
# 
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 
KPC "SYSTEMATIC NAME" ACDLabs              10.04 "2-[(2-oxopropyl)sulfanyl]ethanesulfonic acid" 
KPC "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "2-(2-oxopropylsulfanyl)ethanesulfonic acid"   
# 
