data_IBU
# 
_chem_comp.id                                    IBU 
_chem_comp.name                                  "2-methylpropyl hydrogen carbonate" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C5 H10 O3" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2008-03-14 
_chem_comp.pdbx_modified_date                    2009-01-30 
_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                        118.131 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     IBU 
_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        2K1Q 
_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 
IBU C    C    C 0 1 N N N 12.773 -9.131  -4.231 1.783  -0.046 0.004  C    IBU 1  
IBU OA2  OA2  O 0 1 N N N 12.088 -9.665  -3.383 1.954  -1.158 -0.454 OA2  IBU 2  
IBU OA1  OA1  O 0 1 N N N 13.554 -9.817  -4.899 0.537  0.385  0.274  OA1  IBU 3  
IBU CB   CB   C 0 1 N N N 14.681 -9.889  -4.372 -0.554 -0.531 -0.008 CB   IBU 4  
IBU CG   CG   C 0 1 N N N 15.583 -10.755 -5.250 -1.883 0.131  0.361  CG   IBU 5  
IBU CD1  CD1  C 0 1 N N N 17.047 -10.411 -4.973 -2.122 1.337  -0.550 CD1  IBU 6  
IBU CD2  CD2  C 0 1 N N N 15.338 -12.232 -4.930 -3.021 -0.876 0.182  CD2  IBU 7  
IBU H1B  H1B  H 0 1 N N N 14.596 -10.336 -3.370 -0.554 -0.780 -1.069 H1B  IBU 8  
IBU H2B  H2B  H 0 1 N N N 15.112 -8.881  -4.280 -0.425 -1.440 0.580  H2B  IBU 9  
IBU HG   HG   H 0 1 N N N 15.356 -10.565 -6.309 -1.849 0.461  1.399  HG   IBU 10 
IBU H1D1 H1D1 H 0 0 N N N 17.500 -11.204 -4.360 -1.312 2.055  -0.422 H1D1 IBU 11 
IBU H2D1 H2D1 H 0 0 N N N 17.103 -9.453  -4.435 -2.156 1.008  -1.588 H2D1 IBU 12 
IBU H3D1 H3D1 H 0 0 N N N 17.591 -10.328 -5.925 -3.069 1.809  -0.287 H3D1 IBU 13 
IBU H1D2 H1D2 H 0 0 N N N 16.166 -12.616 -4.316 -3.968 -0.405 0.445  H1D2 IBU 14 
IBU H2D2 H2D2 H 0 0 N N N 14.393 -12.335 -4.377 -3.055 -1.206 -0.856 H2D2 IBU 15 
IBU H3D2 H3D2 H 0 0 N N N 15.279 -12.806 -5.867 -2.851 -1.735 0.831  H3D2 IBU 16 
IBU O3   O3   O 0 1 N Y N 12.677 -7.722  -4.454 2.838  0.751  0.247  O3   IBU 17 
IBU H10  H10  H 0 1 N Y N 12.035 -7.350  -3.860 3.714  0.396  0.041  H10  IBU 18 
# 
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 
IBU C    OA2  DOUB N N 1  
IBU C    O3   SING N N 2  
IBU OA1  C    SING N N 3  
IBU OA1  CB   SING N N 4  
IBU CB   H2B  SING N N 5  
IBU CB   H1B  SING N N 6  
IBU CG   CB   SING N N 7  
IBU CG   CD1  SING N N 8  
IBU CG   CD2  SING N N 9  
IBU CD1  H3D1 SING N N 10 
IBU CD1  H2D1 SING N N 11 
IBU CD2  H3D2 SING N N 12 
IBU HG   CG   SING N N 13 
IBU H1D1 CD1  SING N N 14 
IBU H1D2 CD2  SING N N 15 
IBU H2D2 CD2  SING N N 16 
IBU O3   H10  SING N N 17 
# 
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 
IBU SMILES           ACDLabs              10.04 O=C(O)OCC(C)C                                                
IBU InChI            InChI                1.02b InChI=1/C5H10O3/c1-4(2)3-8-5(6)7/h4H,3H2,1-2H3,(H,6,7)/f/h6H 
IBU InChIKey         InChI                1.02b QRAFJHXNLQTXQW-BRMMOCHJCW                                    
IBU SMILES_CANONICAL CACTVS               3.341 CC(C)COC(O)=O                                                
IBU SMILES           CACTVS               3.341 CC(C)COC(O)=O                                                
IBU SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 CC(C)COC(=O)O                                                
IBU SMILES           "OpenEye OEToolkits" 1.5.0 CC(C)COC(=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 
IBU "SYSTEMATIC NAME" ACDLabs              10.04 "2-methylpropyl hydrogen carbonate" 
IBU "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "2-methylpropyl hydrogen carbonate" 
# 
