data_OSB
# 
_chem_comp.id                                    OSB 
_chem_comp.name                                  2-SUCCINYLBENZOATE 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C11 H10 O5" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         O-SUCCINYLBENZOATE 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2000-08-11 
_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                        222.194 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     OSB 
_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        1FHV 
_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 
OSB O1   O1   O 0 1 N N N 30.507 -20.876 42.533 -2.727 0.376  -2.426 O1   OSB 1  
OSB O2   O2   O 0 1 N N N 30.108 -22.810 43.425 -1.993 -0.226 -0.420 O2   OSB 2  
OSB C7   C7   C 0 1 N N N 29.768 -21.637 43.186 -1.733 0.076  -1.567 C7   OSB 3  
OSB C6   C6   C 0 1 Y N N 26.477 -19.999 44.023 2.030  -0.252 -1.599 C6   OSB 4  
OSB C5   C5   C 0 1 Y N N 26.593 -19.791 45.394 2.317  0.196  -2.874 C5   OSB 5  
OSB C4   C4   C 0 1 Y N N 27.757 -20.198 46.045 1.300  0.605  -3.719 C4   OSB 6  
OSB C3   C3   C 0 1 Y N N 28.804 -20.801 45.338 -0.016 0.570  -3.299 C3   OSB 7  
OSB C2   C2   C 0 1 Y N N 28.698 -21.014 43.962 -0.327 0.116  -2.021 C2   OSB 8  
OSB C1   C1   C 0 1 Y N N 27.524 -20.605 43.327 0.708  -0.295 -1.157 C1   OSB 9  
OSB C8   C8   C 0 1 N N N 27.330 -20.806 41.915 0.395  -0.772 0.200  C8   OSB 10 
OSB C9   C9   C 0 1 N N N 25.921 -20.245 41.675 0.457  0.179  1.366  C9   OSB 11 
OSB O3   O3   O 0 1 N N N 28.072 -21.320 41.067 0.088  -1.931 0.378  O3   OSB 12 
OSB C10  C10  C 0 1 N N N 25.455 -20.390 40.231 0.090  -0.565 2.652  C10  OSB 13 
OSB C11  C11  C 0 1 N N N 26.483 -20.008 39.157 0.153  0.386  3.818  C11  OSB 14 
OSB O4   O4   O 0 1 N N N 26.346 -20.565 38.062 0.459  1.541  3.640  O4   OSB 15 
OSB O5   O5   O 0 1 N N N 27.528 -19.388 39.414 -0.131 -0.048 5.056  O5   OSB 16 
OSB HO1  HO1  H 0 1 N N N 30.247 -19.980 42.350 -3.647 0.350  -2.130 HO1  OSB 17 
OSB H61  1H6  H 0 1 N N N 25.562 -19.686 43.492 2.829  -0.568 -0.945 H61  OSB 18 
OSB H51  1H5  H 0 1 N N N 25.774 -19.310 45.956 3.342  0.228  -3.213 H51  OSB 19 
OSB H41  1H4  H 0 1 N N N 27.850 -20.041 47.132 1.537  0.954  -4.713 H41  OSB 20 
OSB H31  1H3  H 0 1 N N N 29.719 -21.110 45.869 -0.803 0.891  -3.964 H31  OSB 21 
OSB H91  1H9  H 0 1 N N N 25.186 -20.704 42.377 -0.245 0.996  1.206  H91  OSB 22 
OSB H92  2H9  H 0 1 N N N 25.854 -19.183 42.008 1.467  0.580  1.454  H92  OSB 23 
OSB H101 1H10 H 0 0 N N N 25.086 -21.427 40.052 0.794  -1.382 2.812  H101 OSB 24 
OSB H102 2H10 H 0 0 N N N 24.512 -19.815 40.076 -0.918 -0.966 2.564  H102 OSB 25 
OSB HO5  HO5  H 0 1 N N N 28.164 -19.151 38.749 -0.091 0.562  5.804  HO5  OSB 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 
OSB O1  C7   SING N N 1  
OSB O1  HO1  SING N N 2  
OSB O2  C7   DOUB N N 3  
OSB C7  C2   SING N N 4  
OSB C6  C5   DOUB Y N 5  
OSB C6  C1   SING Y N 6  
OSB C6  H61  SING N N 7  
OSB C5  C4   SING Y N 8  
OSB C5  H51  SING N N 9  
OSB C4  C3   DOUB Y N 10 
OSB C4  H41  SING N N 11 
OSB C3  C2   SING Y N 12 
OSB C3  H31  SING N N 13 
OSB C2  C1   DOUB Y N 14 
OSB C1  C8   SING N N 15 
OSB C8  C9   SING N N 16 
OSB C8  O3   DOUB N N 17 
OSB C9  C10  SING N N 18 
OSB C9  H91  SING N N 19 
OSB C9  H92  SING N N 20 
OSB C10 C11  SING N N 21 
OSB C10 H101 SING N N 22 
OSB C10 H102 SING N N 23 
OSB C11 O4   DOUB N N 24 
OSB C11 O5   SING N N 25 
OSB O5  HO5  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 
OSB SMILES           ACDLabs              10.04 O=C(O)c1ccccc1C(=O)CCC(=O)O                                                                         
OSB InChI            InChI                1.02b InChI=1/C11H10O5/c12-9(5-6-10(13)14)7-3-1-2-4-8(7)11(15)16/h1-4H,5-6H2,(H,13,14)(H,15,16)/f/h13,15H 
OSB InChIKey         InChI                1.02b YIVWQNVQRXFZJB-YENFCIRVCS                                                                           
OSB SMILES_CANONICAL CACTVS               3.341 OC(=O)CCC(=O)c1ccccc1C(O)=O                                                                         
OSB SMILES           CACTVS               3.341 OC(=O)CCC(=O)c1ccccc1C(O)=O                                                                         
OSB SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 c1ccc(c(c1)C(=O)CCC(=O)O)C(=O)O                                                                     
OSB SMILES           "OpenEye OEToolkits" 1.5.0 c1ccc(c(c1)C(=O)CCC(=O)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 
OSB "SYSTEMATIC NAME" ACDLabs              10.04 "2-(3-carboxypropanoyl)benzoic acid"       
OSB "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "2-(4-hydroxy-4-oxo-butanoyl)benzoic acid" 
# 
