data_8LI
# 
_chem_comp.id                                    8LI 
_chem_comp.name                                  "(4Z)-4-[hydroxy(sulfanyl)methylidene]-2-(3-methylbutanoyl)-1,3-oxazol-5(4H)-one" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C9 H11 N O4 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2010-07-07 
_chem_comp.pdbx_modified_date                    2011-06-04 
_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                        229.253 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     8LI 
_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        2XJI 
_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 
8LI S8   S8   S 0 1 N N N 10.607 13.447 12.791 -2.785 -2.302 0.071  S8   8LI 1  
8LI N13  N13  N 0 1 N N N 11.463 10.656 13.389 -0.455 -0.276 -0.054 N13  8LI 2  
8LI O14  O14  O 0 1 N N N 12.504 9.007  12.242 -0.326 1.901  -0.090 O14  8LI 3  
8LI O17  O17  O 0 1 N N N 12.316 7.200  14.208 2.503  1.643  -0.205 O17  8LI 4  
8LI O18  O18  O 0 1 N N N 12.882 10.076 10.260 -2.570 2.384  -0.003 O18  8LI 5  
8LI C52  C52  C 0 1 N N N 14.254 8.339  16.474 4.495  0.136  1.041  C52  8LI 6  
8LI C53  C53  C 0 1 N N N 12.791 8.017  16.791 4.003  -0.545 -0.238 C53  8LI 7  
8LI C54  C54  C 0 1 N N N 12.710 8.161  18.293 4.666  -1.917 -0.372 C54  8LI 8  
8LI C55  C55  C 0 1 N N N 12.001 8.428  14.514 1.825  0.638  -0.163 C55  8LI 9  
8LI C56  C56  C 0 1 N N N 11.918 9.435  13.421 0.368  0.741  -0.103 C56  8LI 10 
8LI C57  C57  C 0 1 N N N 12.399 10.128 11.408 -1.639 1.599  -0.031 C57  8LI 11 
8LI C58  C58  C 0 1 N N N 11.745 11.110 12.126 -1.717 0.182  -0.008 C58  8LI 12 
8LI C59  C59  C 0 1 N N N 11.383 12.387 11.712 -2.889 -0.594 0.052  C59  8LI 13 
8LI C60  C60  C 0 1 N N N 11.801 8.812  15.948 2.484  -0.717 -0.171 C60  8LI 14 
8LI OXT  OXT  O 0 1 N Y N 11.667 12.754 10.447 -4.092 0.008  0.093  OXT  8LI 15 
8LI HS8  HS8  H 0 1 N N N 10.409 12.843 13.925 -4.155 -2.630 0.133  HS8  8LI 16 
8LI H52  H52  H 0 1 N N N 14.385 8.416  15.385 4.022  1.114  1.137  H52  8LI 17 
8LI H52A H52A H 0 0 N N N 14.529 9.294  16.945 4.236  -0.478 1.903  H52A 8LI 18 
8LI H52B H52B H 0 0 N N N 14.898 7.538  16.865 5.577  0.259  0.994  H52B 8LI 19 
8LI H53  H53  H 0 1 N N N 12.481 7.001  16.504 4.262  0.070  -1.100 H53  8LI 20 
8LI H54  H54  H 0 1 N N N 12.690 7.164  18.757 4.408  -2.532 0.490  H54  8LI 21 
8LI H54A H54A H 0 0 N N N 13.587 8.717  18.656 4.316  -2.402 -1.283 H54A 8LI 22 
8LI H54B H54B H 0 0 N N N 11.793 8.707  18.560 5.748  -1.794 -0.419 H54B 8LI 23 
8LI H60  H60  H 0 1 N N N 10.772 8.580  16.259 2.144  -1.281 -1.040 H60  8LI 24 
8LI H60A H60A H 0 0 N N N 11.968 9.891  16.081 2.219  -1.256 0.738  H60A 8LI 25 
8LI HXT  HXT  H 0 1 N Y N 11.734 13.700 10.399 -4.869 -0.567 0.133  HXT  8LI 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 
8LI C59 S8   SING N N 1  
8LI S8  HS8  SING N N 2  
8LI C58 N13  SING N N 3  
8LI N13 C56  DOUB N N 4  
8LI C57 O14  SING N N 5  
8LI O14 C56  SING N N 6  
8LI O17 C55  DOUB N N 7  
8LI O18 C57  DOUB N N 8  
8LI C52 C53  SING N N 9  
8LI C52 H52  SING N N 10 
8LI C52 H52A SING N N 11 
8LI C52 H52B SING N N 12 
8LI C60 C53  SING N N 13 
8LI C53 C54  SING N N 14 
8LI C53 H53  SING N N 15 
8LI C54 H54  SING N N 16 
8LI C54 H54A SING N N 17 
8LI C54 H54B SING N N 18 
8LI C56 C55  SING N N 19 
8LI C55 C60  SING N N 20 
8LI C57 C58  SING N Z 21 
8LI C59 C58  DOUB N N 22 
8LI OXT C59  SING N N 23 
8LI C60 H60  SING N N 24 
8LI C60 H60A SING N N 25 
8LI OXT HXT  SING N N 26 
# 
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 
8LI SMILES           ACDLabs              10.04 "O=C1OC(=N\C1=C(/S)O)C(=O)CC(C)C"                                                     
8LI SMILES_CANONICAL CACTVS               3.352 "CC(C)CC(=O)C1=N\C(=C(O)/S)C(=O)O1"                                                   
8LI SMILES           CACTVS               3.352 "CC(C)CC(=O)C1=NC(=C(O)S)C(=O)O1"                                                     
8LI SMILES_CANONICAL "OpenEye OEToolkits" 1.6.1 "CC(C)CC(=O)C1=N/C(=C(/O)\S)/C(=O)O1"                                                 
8LI SMILES           "OpenEye OEToolkits" 1.6.1 "CC(C)CC(=O)C1=NC(=C(O)S)C(=O)O1"                                                     
8LI InChI            InChI                1.03  "InChI=1S/C9H11NO4S/c1-4(2)3-5(11)7-10-6(9(13)15)8(12)14-7/h4,13,15H,3H2,1-2H3/b9-6-" 
8LI InChIKey         InChI                1.03  FLVNOAQHCBMATF-TWGQIWQCSA-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 
8LI "SYSTEMATIC NAME" ACDLabs              10.04 "(4Z)-4-[hydroxy(sulfanyl)methylidene]-2-(3-methylbutanoyl)-1,3-oxazol-5(4H)-one" 
8LI "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.6.1 "(4Z)-4-(hydroxy-sulfanyl-methylidene)-2-(3-methylbutanoyl)-1,3-oxazol-5-one"     
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
8LI "Create component"  2010-07-07 EBI  
8LI "Modify descriptor" 2011-06-04 RCSB 
# 
