data_SLE
# 
_chem_comp.id                                    SLE 
_chem_comp.name                                  "2-(THIOMETHYLENE)-4-METHYLPENTANOIC ACID" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C7 H14 O2 S" 
_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                        162.250 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     SLE 
_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        1ATL 
_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 
SLE C1  C1  C 0 1 N N N 2.132  23.744 0.568  1.266  0.086  -1.083 C1  SLE 1  
SLE O1  O1  O 0 1 N N N 1.333  24.411 -0.107 2.039  -0.841 -1.046 O1  SLE 2  
SLE O2  O2  O 0 1 N Y N 2.996  24.288 1.416  1.396  1.030  -2.028 O2  SLE 3  
SLE C2  C2  C 0 1 N N S 2.233  22.213 0.433  0.156  0.183  -0.068 C2  SLE 4  
SLE CH  CH  C 0 1 N N N 0.861  21.551 0.279  -1.023 -0.679 -0.518 CH  SLE 5  
SLE S   S   S 0 1 N N N -0.107 21.444 1.815  -1.622 -0.094 -2.127 S   SLE 6  
SLE C3  C3  C 0 1 N N N 3.082  21.857 -0.794 0.661  -0.310 1.288  C3  SLE 7  
SLE C4  C4  C 0 1 N N N 4.391  22.636 -1.019 -0.411 -0.066 2.351  C4  SLE 8  
SLE CM  CM  C 0 1 N N N 4.979  22.274 -2.384 0.045  -0.666 3.683  CM  SLE 9  
SLE C5  C5  C 0 1 N N N 5.406  22.368 0.100  -0.630 1.438  2.518  C5  SLE 10 
SLE HO2 HO2 H 0 1 N N N 3.607  23.777 1.932  2.108  0.967  -2.679 HO2 SLE 11 
SLE H2  H2  H 0 1 N N N 2.703  21.833 1.369  -0.165 1.221  0.019  H2  SLE 12 
SLE HH1 1HH H 0 1 N N N 0.270  22.064 -0.515 -0.701 -1.717 -0.606 HH1 SLE 13 
SLE HH2 2HH H 0 1 N N N 0.967  20.541 -0.182 -1.826 -0.609 0.215  HH2 SLE 14 
SLE HS  HS  H 0 1 N N N -0.958 21.033 1.719  -2.628 -0.962 -2.332 HS  SLE 15 
SLE H31 1H3 H 0 1 N N N 3.305  20.764 -0.779 1.569  0.230  1.557  H31 SLE 16 
SLE H32 2H3 H 0 1 N N N 2.450  21.932 -1.709 0.878  -1.377 1.229  H32 SLE 17 
SLE H4  H4  H 0 1 N N N 4.158  23.726 -0.998 -1.343 -0.537 2.041  H4  SLE 18 
SLE HM1 1HM H 0 1 N N N 5.926  22.838 -2.546 -0.719 -0.492 4.440  HM1 SLE 19 
SLE HM2 2HM H 0 1 N N N 5.119  21.174 -2.502 0.201  -1.738 3.564  HM2 SLE 20 
SLE HM3 3HM H 0 1 N N N 4.248  22.432 -3.211 0.977  -0.194 3.993  HM3 SLE 21 
SLE H51 1H5 H 0 1 N N N 6.353  22.932 -0.062 0.323  1.924  2.723  H51 SLE 22 
SLE H52 2H5 H 0 1 N N N 4.971  22.582 1.104  -1.057 1.846  1.602  H52 SLE 23 
SLE H53 3H5 H 0 1 N N N 5.597  21.276 0.223  -1.314 1.615  3.348  H53 SLE 24 
# 
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 
SLE C1 O1  DOUB N N 1  
SLE C1 O2  SING N N 2  
SLE C1 C2  SING N N 3  
SLE O2 HO2 SING N N 4  
SLE C2 CH  SING N N 5  
SLE C2 C3  SING N N 6  
SLE C2 H2  SING N N 7  
SLE CH S   SING N N 8  
SLE CH HH1 SING N N 9  
SLE CH HH2 SING N N 10 
SLE S  HS  SING N N 11 
SLE C3 C4  SING N N 12 
SLE C3 H31 SING N N 13 
SLE C3 H32 SING N N 14 
SLE C4 CM  SING N N 15 
SLE C4 C5  SING N N 16 
SLE C4 H4  SING N N 17 
SLE CM HM1 SING N N 18 
SLE CM HM2 SING N N 19 
SLE CM HM3 SING N N 20 
SLE C5 H51 SING N N 21 
SLE C5 H52 SING N N 22 
SLE C5 H53 SING N N 23 
# 
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 
SLE SMILES           ACDLabs              10.04 O=C(O)C(CC(C)C)CS                                                                   
SLE InChI            InChI                1.02b InChI=1/C7H14O2S/c1-5(2)3-6(4-10)7(8)9/h5-6,10H,3-4H2,1-2H3,(H,8,9)/t6-/m1/s1/f/h8H 
SLE InChIKey         InChI                1.02b GCTDRFXPPSVRRP-LBIZQRFBDN                                                           
SLE SMILES_CANONICAL CACTVS               3.341 CC(C)C[C@H](CS)C(O)=O                                                               
SLE SMILES           CACTVS               3.341 CC(C)C[CH](CS)C(O)=O                                                                
SLE SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 CC(C)C[C@H](CS)C(=O)O                                                               
SLE SMILES           "OpenEye OEToolkits" 1.5.0 CC(C)CC(CS)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 
SLE "SYSTEMATIC NAME" ACDLabs              10.04 "(2S)-4-methyl-2-(sulfanylmethyl)pentanoic acid" 
SLE "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2S)-4-methyl-2-(sulfanylmethyl)pentanoic acid" 
# 
