data_KMT
# 
_chem_comp.id                                    KMT 
_chem_comp.name                                  "4-(METHYLSULFANYL)-2-OXOBUTANOIC ACID" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C5 H8 O3 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2003-10-20 
_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                        148.180 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     KMT 
_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        1V2E 
_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 
KMT C1  C1  C 0 1 N N N 42.833 79.472 23.814 0.256  0.000  -2.555 C1  KMT 1  
KMT O1  O1  O 0 1 N N N 42.700 80.557 23.433 -0.515 0.000  -3.657 O1  KMT 2  
KMT O2  O2  O 0 1 N N N 41.897 78.625 24.131 1.464  0.000  -2.661 O2  KMT 3  
KMT C2  C2  C 0 1 N N N 44.209 78.939 23.962 -0.373 0.000  -1.204 C2  KMT 4  
KMT O5  O5  O 0 1 N N N 44.956 79.491 24.812 -1.576 0.000  -1.099 O5  KMT 5  
KMT C3  C3  C 0 1 N N N 44.649 77.814 23.127 0.491  0.000  0.030  C3  KMT 6  
KMT C4  C4  C 0 1 N N N 44.728 78.294 21.675 -0.397 0.000  1.275  C4  KMT 7  
KMT S1  S1  S 0 1 N N N 45.230 77.041 20.546 0.642  0.000  2.761  S1  KMT 8  
KMT C5  C5  C 0 1 N N N 43.912 75.801 20.648 -0.639 0.000  4.044  C5  KMT 9  
KMT HO1 HO1 H 0 1 N N N 43.383 81.175 23.201 -0.106 0.000  -4.534 HO1 KMT 10 
KMT H31 1H3 H 0 1 N N N 45.605 77.363 23.482 1.120  0.890  0.033  H31 KMT 11 
KMT H32 2H3 H 0 1 N N N 44.003 76.912 23.246 1.120  -0.890 0.033  H32 KMT 12 
KMT H41 1H4 H 0 1 N N N 43.760 78.747 21.356 -1.027 -0.890 1.272  H41 KMT 13 
KMT H42 2H4 H 0 1 N N N 45.388 79.188 21.590 -1.027 0.890  1.272  H42 KMT 14 
KMT H51 1H5 H 0 1 N N N 44.230 75.007 19.932 -0.170 0.000  5.027  H51 KMT 15 
KMT H52 2H5 H 0 1 N N N 43.709 75.432 21.680 -1.260 0.890  3.937  H52 KMT 16 
KMT H53 3H5 H 0 1 N N N 42.889 76.203 20.460 -1.260 -0.890 3.937  H53 KMT 17 
# 
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 
KMT C1 O1  SING N N 1  
KMT C1 O2  DOUB N N 2  
KMT C1 C2  SING N N 3  
KMT O1 HO1 SING N N 4  
KMT C2 O5  DOUB N N 5  
KMT C2 C3  SING N N 6  
KMT C3 C4  SING N N 7  
KMT C3 H31 SING N N 8  
KMT C3 H32 SING N N 9  
KMT C4 S1  SING N N 10 
KMT C4 H41 SING N N 11 
KMT C4 H42 SING N N 12 
KMT S1 C5  SING N N 13 
KMT C5 H51 SING N N 14 
KMT C5 H52 SING N N 15 
KMT C5 H53 SING N N 16 
# 
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 
KMT SMILES           ACDLabs              10.04 O=C(O)C(=O)CCSC                                             
KMT InChI            InChI                1.02b InChI=1/C5H8O3S/c1-9-3-2-4(6)5(7)8/h2-3H2,1H3,(H,7,8)/f/h7H 
KMT InChIKey         InChI                1.02b SXFSQZDSUWACKX-QDQILVOLCK                                   
KMT SMILES_CANONICAL CACTVS               3.341 CSCCC(=O)C(O)=O                                             
KMT SMILES           CACTVS               3.341 CSCCC(=O)C(O)=O                                             
KMT SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 CSCCC(=O)C(=O)O                                             
KMT SMILES           "OpenEye OEToolkits" 1.5.0 CSCCC(=O)C(=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 
KMT "SYSTEMATIC NAME" ACDLabs              10.04 "4-(methylsulfanyl)-2-oxobutanoic acid" 
KMT "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "4-methylsulfanyl-2-oxo-butanoic acid"  
# 
