data_ASF
# 
_chem_comp.id                                    ASF 
_chem_comp.name                                  "3-(BUTYLSULPHONYL)-PROPANOIC ACID" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             ? 
_chem_comp.formula                               "C7 H14 O4 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2007-10-24 
_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                        194.249 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     ASF 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   N 
_chem_comp.pdbx_ideal_coordinates_details        Corina 
_chem_comp.pdbx_ideal_coordinates_missing_flag   N 
_chem_comp.pdbx_model_coordinates_db_code        2VEK 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  EBI 
# 
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 
ASF C2   C2   C 0 1 N N N 31.584 -16.934 14.249 5.503  0.377  -0.000 C2   ASF 1  
ASF C3   C3   C 0 1 N N N 31.015 -18.042 15.117 4.136  1.064  -0.000 C3   ASF 2  
ASF C4   C4   C 0 1 N N N 30.240 -17.455 16.293 3.033  0.005  -0.000 C4   ASF 3  
ASF C5   C5   C 0 1 N N N 29.382 -18.514 16.996 1.666  0.692  -0.000 C5   ASF 4  
ASF C7   C7   C 0 1 N N N 30.294 -17.382 19.243 -1.142 0.456  0.000  C7   ASF 5  
ASF C8   C8   C 0 1 N N N 29.952 -16.131 20.013 -2.375 -0.450 0.000  C8   ASF 6  
ASF C9   C9   C 0 1 N N N 31.169 -15.261 20.089 -3.621 0.398  0.000  C9   ASF 7  
ASF O1   O1   O 0 1 N N N 27.944 -16.907 18.334 0.418  -1.281 -1.226 O1   ASF 8  
ASF O2   O2   O 0 1 N N N 28.421 -19.043 19.313 0.418  -1.281 1.226  O2   ASF 9  
ASF O3   O3   O 0 1 N N N 31.528 -14.679 19.043 -4.830 -0.185 0.000  O3   ASF 10 
ASF O4   O4   O 0 1 N N N 31.760 -15.151 21.193 -3.532 1.603  0.000  O4   ASF 11 
ASF S5   S5   S 0 1 N N N 28.929 -17.970 18.515 0.357  -0.565 -0.000 S5   ASF 12 
ASF H2C1 1H2C H 0 0 N N N 31.722 -16.027 14.855 5.597  -0.245 0.890  H2C1 ASF 13 
ASF H2C2 2H2C H 0 0 N N N 32.554 -17.251 13.839 5.597  -0.245 -0.890 H2C2 ASF 14 
ASF H2C3 3H2C H 0 0 N N N 30.888 -16.721 13.424 6.290  1.132  -0.000 H2C3 ASF 15 
ASF H3C1 1H3C H 0 0 N N N 30.337 -18.662 14.512 4.043  1.687  0.890  H3C1 ASF 16 
ASF H3C2 2H3C H 0 0 N N N 31.844 -18.652 15.505 4.043  1.687  -0.890 H3C2 ASF 17 
ASF H4C1 1H4C H 0 0 N N N 30.958 -17.044 17.018 3.127  -0.618 -0.890 H4C1 ASF 18 
ASF H4C2 2H4C H 0 0 N N N 29.570 -16.673 15.906 3.127  -0.618 0.890  H4C2 ASF 19 
ASF H5C1 1H5C H 0 0 N N N 28.481 -18.708 16.396 1.572  1.314  0.890  H5C1 ASF 20 
ASF H5C2 2H5C H 0 0 N N N 29.967 -19.439 17.104 1.572  1.314  -0.890 H5C2 ASF 21 
ASF H7C1 1H7C H 0 0 N N N 31.047 -17.147 18.476 -1.153 1.085  -0.890 H7C1 ASF 22 
ASF H7C2 2H7C H 0 0 N N N 30.698 -18.139 19.932 -1.153 1.085  0.890  H7C2 ASF 23 
ASF H8C1 1H8C H 0 0 N N N 29.142 -15.591 19.501 -2.364 -1.079 -0.890 H8C1 ASF 24 
ASF H8C2 2H8C H 0 0 N N N 29.620 -16.397 21.027 -2.364 -1.079 0.890  H8C2 ASF 25 
ASF HO31 1HO3 H 0 0 N N N 32.301 -14.155 19.221 -5.600 0.400  0.000  HO31 ASF 26 
# 
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 
ASF C2 C3   SING N N 1  
ASF C3 C4   SING N N 2  
ASF C4 C5   SING N N 3  
ASF C5 S5   SING N N 4  
ASF C7 C8   SING N N 5  
ASF C7 S5   SING N N 6  
ASF C8 C9   SING N N 7  
ASF C9 O3   SING N N 8  
ASF C9 O4   DOUB N N 9  
ASF O1 S5   DOUB N N 10 
ASF O2 S5   DOUB N N 11 
ASF C2 H2C1 SING N N 12 
ASF C2 H2C2 SING N N 13 
ASF C2 H2C3 SING N N 14 
ASF C3 H3C1 SING N N 15 
ASF C3 H3C2 SING N N 16 
ASF C4 H4C1 SING N N 17 
ASF C4 H4C2 SING N N 18 
ASF C5 H5C1 SING N N 19 
ASF C5 H5C2 SING N N 20 
ASF C7 H7C1 SING N N 21 
ASF C7 H7C2 SING N N 22 
ASF C8 H8C1 SING N N 23 
ASF C8 H8C2 SING N N 24 
ASF O3 HO31 SING N N 25 
# 
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 
ASF SMILES           ACDLabs              10.04 "O=S(=O)(CCC(=O)O)CCCC"                                            
ASF SMILES_CANONICAL CACTVS               3.341 "CCCC[S](=O)(=O)CCC(O)=O"                                          
ASF SMILES           CACTVS               3.341 "CCCC[S](=O)(=O)CCC(O)=O"                                          
ASF SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "CCCCS(=O)(=O)CCC(=O)O"                                            
ASF SMILES           "OpenEye OEToolkits" 1.5.0 "CCCCS(=O)(=O)CCC(=O)O"                                            
ASF InChI            InChI                1.03  "InChI=1S/C7H14O4S/c1-2-3-5-12(10,11)6-4-7(8)9/h2-6H2,1H3,(H,8,9)" 
ASF InChIKey         InChI                1.03  GSHVAQAKBLEIEY-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 
ASF "SYSTEMATIC NAME" ACDLabs              10.04 "3-(butylsulfonyl)propanoic acid" 
ASF "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "3-butylsulfonylpropanoic 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 
ASF "Create component"  2007-10-24 EBI  
ASF "Modify descriptor" 2011-06-04 RCSB 
# 
