data_ISB
# 
_chem_comp.id                                    ISB 
_chem_comp.name                                  "ISOBUTYRIC ACID" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C4 H8 O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2000-08-18 
_chem_comp.pdbx_modified_date                    2008-10-14 
_chem_comp.pdbx_ambiguous_flag                   N 
_chem_comp.pdbx_release_status                   OBS 
_chem_comp.pdbx_replaced_by                      ALQ 
_chem_comp.pdbx_replaces                         ? 
_chem_comp.formula_weight                        88.105 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     ISB 
_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        1IUP 
_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 
ISB CA   CA   C 0 1 N N N 7.490  39.832 -7.474 -0.194 -0.425 0.727  CA   ISB 1  
ISB C    C    C 0 1 N N N 9.019  39.713 -7.385 0.137  -0.058 -0.695 C    ISB 2  
ISB O1   O1   O 0 1 N N N 9.762  40.513 -8.071 1.231  0.376  -0.968 O1   ISB 3  
ISB O2   O2   O 0 1 N N N 9.561  38.821 -6.624 -0.781 -0.215 -1.661 O2   ISB 4  
ISB CB1  CB1  C 0 1 N N N 6.825  39.343 -6.164 1.016  -0.152 1.620  CB1  ISB 5  
ISB CB2  CB2  C 0 1 N N N 6.997  39.000 -8.673 -1.381 0.413  1.206  CB2  ISB 6  
ISB HCA  HCA  H 0 1 N N N 7.212  40.887 -7.616 -0.453 -1.483 0.779  HCA  ISB 7  
ISB HO2  HO2  H 0 1 N N N 10.507 38.886 -6.683 -0.568 0.019  -2.574 HO2  ISB 8  
ISB HB11 1HB1 H 0 0 N N N 6.334  38.375 -6.342 0.776  -0.417 2.650  HB11 ISB 9  
ISB HB12 2HB1 H 0 0 N N N 6.077  40.079 -5.836 1.862  -0.749 1.279  HB12 ISB 10 
ISB HB13 3HB1 H 0 0 N N N 7.592  39.227 -5.384 1.275  0.905  1.569  HB13 ISB 11 
ISB HB21 1HB2 H 0 0 N N N 6.029  38.540 -8.426 -1.123 1.470  1.155  HB21 ISB 12 
ISB HB22 2HB2 H 0 0 N N N 7.731  38.212 -8.899 -2.244 0.218  0.570  HB22 ISB 13 
ISB HB23 3HB2 H 0 0 N N N 6.879  39.654 -9.550 -1.621 0.147  2.236  HB23 ISB 14 
# 
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 
ISB CA  C    SING N N 1  
ISB CA  CB1  SING N N 2  
ISB CA  CB2  SING N N 3  
ISB CA  HCA  SING N N 4  
ISB C   O1   DOUB N N 5  
ISB C   O2   SING N N 6  
ISB O2  HO2  SING N N 7  
ISB CB1 HB11 SING N N 8  
ISB CB1 HB12 SING N N 9  
ISB CB1 HB13 SING N N 10 
ISB CB2 HB21 SING N N 11 
ISB CB2 HB22 SING N N 12 
ISB CB2 HB23 SING N N 13 
# 
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 
ISB SMILES           ACDLabs              10.04 O=C(O)C(C)C                                         
ISB InChI            InChI                1.02b InChI=1/C4H8O2/c1-3(2)4(5)6/h3H,1-2H3,(H,5,6)/f/h5H 
ISB InChIKey         InChI                1.02b KQNPFQTWMSNSAP-JSWHHWTPCI                           
ISB SMILES_CANONICAL CACTVS               3.341 CC(C)C(O)=O                                         
ISB SMILES           CACTVS               3.341 CC(C)C(O)=O                                         
ISB SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 CC(C)C(=O)O                                         
ISB SMILES           "OpenEye OEToolkits" 1.5.0 CC(C)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 
ISB "SYSTEMATIC NAME" ACDLabs              10.04 "2-methylpropanoic acid" 
ISB "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "2-methylpropanoic acid" 
# 
