data_TL5
# 
_chem_comp.id                                    TL5 
_chem_comp.name                                  (5R)-4-HYDROXY-3,5-DIMETHYL-5-[(1E,3E)-2-METHYLPENTA-1,3-DIENYL]THIOPHEN-2(5H)-ONE 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C12 H16 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                        224.319 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     TL5 
_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        2AQ7 
_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 
TL5 O1   O1   O 0 1 N N N -7.049 40.831 32.292 -4.015 0.639  -0.939 O1   TL5 1  
TL5 C1   C1   C 0 1 N N N -6.215 40.503 31.469 -2.900 0.446  -0.488 C1   TL5 2  
TL5 C2   C2   C 0 1 N N N -6.521 39.970 30.293 -2.220 -0.788 -0.327 C2   TL5 3  
TL5 C9   C9   C 0 1 N N N -7.937 39.665 29.896 -2.900 -2.067 -0.744 C9   TL5 4  
TL5 S1   S1   S 0 1 N N N -4.594 40.699 31.774 -1.733 1.650  0.128  S1   TL5 5  
TL5 C4   C4   C 0 1 N N R -4.147 39.892 30.266 -0.385 0.489  0.579  C4   TL5 6  
TL5 C3   C3   C 0 1 N N N -5.455 39.737 29.534 -1.004 -0.839 0.182  C3   TL5 7  
TL5 O2   O2   O 0 1 N N N -5.513 39.404 28.246 -0.348 -2.007 0.339  O2   TL5 8  
TL5 C10  C10  C 0 1 N N N -3.522 38.511 30.494 -0.095 0.535  2.080  C10  TL5 9  
TL5 C5   C5   C 0 1 N N N -3.215 40.807 29.498 0.862  0.767  -0.221 C5   TL5 10 
TL5 C6   C6   C 0 1 N N N -2.022 41.236 29.961 1.985  0.109  0.050  C6   TL5 11 
TL5 C11  C11  C 0 1 N N N -1.433 40.843 31.293 1.970  -1.037 1.027  C11  TL5 12 
TL5 C7   C7   C 0 1 N N N -1.248 42.122 29.073 3.242  0.501  -0.606 C7   TL5 13 
TL5 C8   C8   C 0 1 N N N -0.047 42.587 29.410 4.365  -0.156 -0.335 C8   TL5 14 
TL5 C12  C12  C 0 1 N N N 0.698  43.470 28.451 5.653  0.245  -1.007 C12  TL5 15 
TL5 H91  1H9  H 0 1 N N N -8.529 40.603 30.007 -3.890 -1.839 -1.140 H91  TL5 16 
TL5 H92  2H9  H 0 1 N N N -8.194 39.217 28.908 -2.306 -2.559 -1.514 H92  TL5 17 
TL5 H93  3H9  H 0 1 N N N -8.378 39.015 30.687 -2.996 -2.726 0.118  H93  TL5 18 
TL5 HO2  HO2  H 0 1 N N N -4.751 39.238 27.704 -0.768 -2.837 0.077  HO2  TL5 19 
TL5 H101 1H10 H 0 0 N N N -4.192 37.866 31.109 0.123  1.561  2.376  H101 TL5 20 
TL5 H102 2H10 H 0 0 N N N -3.240 38.002 29.543 -0.966 0.177  2.630  H102 TL5 21 
TL5 H103 3H10 H 0 0 N N N -2.650 38.577 31.186 0.763  -0.098 2.305  H103 TL5 22 
TL5 H5   H5   H 0 1 N N N -3.428 41.204 28.491 0.843  1.500  -1.013 H5   TL5 23 
TL5 H111 1H11 H 0 0 N N N -1.411 39.729 31.322 0.944  -1.242 1.331  H111 TL5 24 
TL5 H112 2H11 H 0 0 N N N -0.447 41.197 31.676 2.393  -1.924 0.554  H112 TL5 25 
TL5 H113 3H11 H 0 0 N N N -2.192 41.094 32.070 2.563  -0.776 1.903  H113 TL5 26 
TL5 H7   H7   H 0 1 N N N -1.593 42.463 28.082 3.253  1.323  -1.306 H7   TL5 27 
TL5 H8   H8   H 0 1 N N N 0.303  42.266 30.405 4.355  -0.978 0.365  H8   TL5 28 
TL5 H121 1H12 H 0 0 N N N 0.045  44.332 28.180 6.459  -0.403 -0.663 H121 TL5 29 
TL5 H122 2H12 H 0 0 N N N 1.704  43.860 28.733 5.545  0.149  -2.087 H122 TL5 30 
TL5 H123 3H12 H 0 0 N N N 0.782  42.942 27.473 5.887  1.280  -0.755 H123 TL5 31 
# 
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 
TL5 O1  C1   DOUB N N 1  
TL5 C1  C2   SING N N 2  
TL5 C1  S1   SING N N 3  
TL5 C2  C9   SING N N 4  
TL5 C2  C3   DOUB N N 5  
TL5 C9  H91  SING N N 6  
TL5 C9  H92  SING N N 7  
TL5 C9  H93  SING N N 8  
TL5 S1  C4   SING N N 9  
TL5 C4  C3   SING N N 10 
TL5 C4  C10  SING N N 11 
TL5 C4  C5   SING N N 12 
TL5 C3  O2   SING N N 13 
TL5 O2  HO2  SING N N 14 
TL5 C10 H101 SING N N 15 
TL5 C10 H102 SING N N 16 
TL5 C10 H103 SING N N 17 
TL5 C5  C6   DOUB N E 18 
TL5 C5  H5   SING N N 19 
TL5 C6  C11  SING N N 20 
TL5 C6  C7   SING N N 21 
TL5 C11 H111 SING N N 22 
TL5 C11 H112 SING N N 23 
TL5 C11 H113 SING N N 24 
TL5 C7  C8   DOUB N E 25 
TL5 C7  H7   SING N N 26 
TL5 C8  C12  SING N N 27 
TL5 C8  H8   SING N N 28 
TL5 C12 H121 SING N N 29 
TL5 C12 H122 SING N N 30 
TL5 C12 H123 SING N N 31 
# 
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 
TL5 SMILES           ACDLabs              10.04 O=C1SC(/C=C(/C=C/C)C)(C(O)=C1C)C                                                               
TL5 InChI            InChI                1.02b InChI=1/C12H16O2S/c1-5-6-8(2)7-12(4)10(13)9(3)11(14)15-12/h5-7,13H,1-4H3/b6-5+,8-7+/t12-/m1/s1 
TL5 InChIKey         InChI                1.02b FVTQYHVYLPKMOX-SJFBBLFCBW                                                                      
TL5 SMILES_CANONICAL CACTVS               3.341 C/C=C/C(C)=C/[C@@]1(C)SC(=O)C(=C1O)C                                                           
TL5 SMILES           CACTVS               3.341 CC=CC(C)=C[C]1(C)SC(=O)C(=C1O)C                                                                
TL5 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 C\C=C\C(=C\[C@@]1(C(=C(C(=O)S1)C)O)C)\C                                                        
TL5 SMILES           "OpenEye OEToolkits" 1.5.0 CC=CC(=CC1(C(=C(C(=O)S1)C)O)C)C                                                                
# 
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 
TL5 "SYSTEMATIC NAME" ACDLabs              10.04 (5R)-4-hydroxy-3,5-dimethyl-5-[(1E,3E)-2-methylpenta-1,3-dien-1-yl]thiophen-2(5H)-one 
TL5 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 (5R)-4-hydroxy-3,5-dimethyl-5-[(1E,3E)-2-methylpenta-1,3-dienyl]thiophen-2-one        
# 
