data_TL6
# 
_chem_comp.id                                    TL6 
_chem_comp.name                                  (5R)-5-[(1E)-BUTA-1,3-DIENYL]-4-HYDROXY-3,5-DIMETHYLTHIOPHEN-2(5H)-ONE 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C10 H12 O2 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2005-08-29 
_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                        196.266 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     TL6 
_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        2AQB 
_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 
TL6 O1   O1   O 0 1 N N N -6.828 40.737 32.193 2.307  -2.247 -0.263 O1   TL6 1  
TL6 C1   C1   C 0 1 N N N -5.981 40.497 31.356 1.632  -1.258 -0.039 C1   TL6 2  
TL6 S1   S1   S 0 1 N N N -4.396 40.909 31.624 0.167  -1.126 0.974  S1   TL6 3  
TL6 C4   C4   C 0 1 N N R -3.881 40.011 30.199 -0.148 0.666  0.729  C4   TL6 4  
TL6 C10  C10  C 0 1 N N N -3.191 38.711 30.612 -0.067 1.427  2.055  C10  TL6 5  
TL6 C3   C3   C 0 1 N N N -5.157 39.704 29.461 1.004  1.038  -0.186 C3   TL6 6  
TL6 O2   O2   O 0 1 N N N -5.183 39.291 28.191 1.175  2.297  -0.638 O2   TL6 7  
TL6 C2   C2   C 0 1 N N N -6.245 39.897 30.202 1.827  0.063  -0.516 C2   TL6 8  
TL6 C9   C9   C 0 1 N N N -7.630 39.476 29.803 2.994  0.357  -1.423 C9   TL6 9  
TL6 C5   C5   C 0 1 N N N -2.971 40.885 29.362 -1.476 0.898  0.054  C5   TL6 10 
TL6 C6   C6   C 0 1 N N N -2.048 41.670 29.918 -2.315 -0.116 -0.126 C6   TL6 11 
TL6 C7   C7   C 0 1 N N N -1.193 42.499 29.073 -3.611 0.110  -0.785 C7   TL6 12 
TL6 C8   C8   C 0 1 N N N 0.027  42.827 29.463 -4.450 -0.904 -0.966 C8   TL6 13 
TL6 H101 1H10 H 0 0 N N N -3.833 38.094 31.283 -0.108 2.499  1.861  H101 TL6 14 
TL6 H102 2H10 H 0 0 N N N -2.865 38.143 29.710 -0.905 1.140  2.690  H102 TL6 15 
TL6 H103 3H10 H 0 0 N N N -2.346 38.894 31.316 0.869  1.183  2.556  H103 TL6 16 
TL6 HO2  HO2  H 0 1 N N N -5.988 39.097 27.725 1.919  2.504  -1.221 HO2  TL6 17 
TL6 H91  1H9  H 0 1 N N N -8.286 40.375 29.871 3.858  0.642  -0.823 H91  TL6 18 
TL6 H92  2H9  H 0 1 N N N -7.852 38.972 28.834 3.234  -0.532 -2.006 H92  TL6 19 
TL6 H93  3H9  H 0 1 N N N -8.031 38.828 30.617 2.734  1.173  -2.097 H93  TL6 20 
TL6 H5   H5   H 0 1 N N N -2.981 40.955 28.261 -1.745 1.888  -0.282 H5   TL6 21 
TL6 H6   H6   H 0 1 N N N -1.995 41.635 31.019 -2.046 -1.106 0.210  H6   TL6 22 
TL6 H7   H7   H 0 1 N N N -1.484 42.899 28.087 -3.880 1.100  -1.122 H7   TL6 23 
TL6 H81  1H8  H 0 1 N N N 0.673  43.453 28.825 -4.181 -1.894 -0.630 H81  TL6 24 
TL6 H82  2H8  H 0 1 N N N 0.318  42.427 30.449 -5.401 -0.738 -1.450 H82  TL6 25 
# 
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 
TL6 O1  C1   DOUB N N 1  
TL6 C1  S1   SING N N 2  
TL6 C1  C2   SING N N 3  
TL6 S1  C4   SING N N 4  
TL6 C4  C10  SING N N 5  
TL6 C4  C3   SING N N 6  
TL6 C4  C5   SING N N 7  
TL6 C10 H101 SING N N 8  
TL6 C10 H102 SING N N 9  
TL6 C10 H103 SING N N 10 
TL6 C3  O2   SING N N 11 
TL6 C3  C2   DOUB N N 12 
TL6 O2  HO2  SING N N 13 
TL6 C2  C9   SING N N 14 
TL6 C9  H91  SING N N 15 
TL6 C9  H92  SING N N 16 
TL6 C9  H93  SING N N 17 
TL6 C5  C6   DOUB N E 18 
TL6 C5  H5   SING N N 19 
TL6 C6  C7   SING N N 20 
TL6 C6  H6   SING N N 21 
TL6 C7  C8   DOUB N N 22 
TL6 C7  H7   SING N N 23 
TL6 C8  H81  SING N N 24 
TL6 C8  H82  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 
TL6 SMILES           ACDLabs              10.04 O=C1SC(/C=C/C=C)(C(O)=C1C)C                                                             
TL6 InChI            InChI                1.02b InChI=1/C10H12O2S/c1-4-5-6-10(3)8(11)7(2)9(12)13-10/h4-6,11H,1H2,2-3H3/b6-5+/t10-/m1/s1 
TL6 InChIKey         InChI                1.02b TXGVAQMIEXZDPM-BRAIEQGRBA                                                               
TL6 SMILES_CANONICAL CACTVS               3.341 CC1=C(O)[C@](C)(SC1=O)\C=C\C=C                                                          
TL6 SMILES           CACTVS               3.341 CC1=C(O)[C](C)(SC1=O)C=CC=C                                                             
TL6 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 CC1=C([C@@](SC1=O)(C)\C=C\C=C)O                                                         
TL6 SMILES           "OpenEye OEToolkits" 1.5.0 CC1=C(C(SC1=O)(C)C=CC=C)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 
TL6 "SYSTEMATIC NAME" ACDLabs              10.04 (5R)-5-[(1E)-buta-1,3-dien-1-yl]-4-hydroxy-3,5-dimethylthiophen-2(5H)-one 
TL6 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 (5R)-5-[(1E)-buta-1,3-dienyl]-4-hydroxy-3,5-dimethyl-thiophen-2-one       
# 
