data_IVA
# 
_chem_comp.id                                    IVA 
_chem_comp.name                                  "ISOVALERIC ACID" 
_chem_comp.type                                  "L-PEPTIDE LINKING" 
_chem_comp.pdbx_type                             ATOMP 
_chem_comp.formula                               "C5 H10 O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     1999-07-08 
_chem_comp.pdbx_modified_date                    2009-01-07 
_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                        102.132 
_chem_comp.one_letter_code                       X 
_chem_comp.three_letter_code                     IVA 
_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        1YOO 
_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 
IVA CA   CA   C 0 1 N N N 23.915 10.127 -13.547 -0.860 -0.119 0.053  CA   IVA 1  
IVA CB   CB   C 0 1 N N N 24.138 10.449 -12.061 0.003  0.311  1.240  CB   IVA 2  
IVA CG1  CG1  C 0 1 N N N 24.238 9.162  -11.251 -0.788 0.133  2.537  CG1  IVA 3  
IVA CG2  CG2  C 0 1 N N N 23.020 11.341 -11.532 1.266  -0.550 1.291  CG2  IVA 4  
IVA C    C    C 0 1 N N N 24.393 11.239 -14.471 -0.080 0.055  -1.224 C    IVA 5  
IVA O    O    O 0 1 N N N 23.638 12.211 -14.683 1.049  0.481  -1.189 O    IVA 6  
IVA OXT  OXT  O 0 1 N Y N 25.567 11.197 -14.892 -0.642 -0.261 -2.401 OXT  IVA 7  
IVA HA1  1HA  H 0 1 N N N 24.384 9.152  -13.819 -1.139 -1.167 0.168  HA1  IVA 8  
IVA HA2  2HA  H 0 1 N N N 22.847 9.875  -13.744 -1.760 0.494  0.016  HA2  IVA 9  
IVA HB   HB   H 0 1 N N N 25.099 11.004 -11.956 0.282  1.358  1.125  HB   IVA 10 
IVA HG11 1HG1 H 0 0 N N N 24.399 9.395  -10.172 -0.173 0.440  3.383  HG11 IVA 11 
IVA HG12 2HG1 H 0 0 N N N 23.351 8.503  -11.405 -1.688 0.747  2.501  HG12 IVA 12 
IVA HG13 3HG1 H 0 0 N N N 25.023 8.478  -11.651 -1.067 -0.914 2.652  HG13 IVA 13 
IVA HG21 1HG2 H 0 0 N N N 23.181 11.574 -10.453 0.987  -1.597 1.406  HG21 IVA 14 
IVA HG22 2HG2 H 0 0 N N N 22.904 12.266 -12.143 1.830  -0.423 0.367  HG22 IVA 15 
IVA HG23 3HG2 H 0 0 N N N 22.014 10.895 -11.712 1.881  -0.243 2.137  HG23 IVA 16 
IVA HXT  HXT  H 0 1 N Y N 25.865 11.890 -15.468 -0.141 -0.149 -3.221 HXT  IVA 17 
# 
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 
IVA CA  CB   SING N N 1  
IVA CA  C    SING N N 2  
IVA CA  HA1  SING N N 3  
IVA CA  HA2  SING N N 4  
IVA CB  CG1  SING N N 5  
IVA CB  CG2  SING N N 6  
IVA CB  HB   SING N N 7  
IVA CG1 HG11 SING N N 8  
IVA CG1 HG12 SING N N 9  
IVA CG1 HG13 SING N N 10 
IVA CG2 HG21 SING N N 11 
IVA CG2 HG22 SING N N 12 
IVA CG2 HG23 SING N N 13 
IVA C   O    DOUB N N 14 
IVA C   OXT  SING N N 15 
IVA OXT HXT  SING N N 16 
# 
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 
IVA SMILES           ACDLabs              10.04 "O=C(O)CC(C)C"                                               
IVA InChI            InChI                1.02b "InChI=1/C5H10O2/c1-4(2)3-5(6)7/h4H,3H2,1-2H3,(H,6,7)/f/h6H" 
IVA InChIKey         InChI                1.02b GWYFCOCPABKNJV-BRMMOCHJCH                                    
IVA SMILES_CANONICAL CACTVS               3.341 "CC(C)CC(O)=O"                                               
IVA SMILES           CACTVS               3.341 "CC(C)CC(O)=O"                                               
IVA SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "CC(C)CC(=O)O"                                               
IVA SMILES           "OpenEye OEToolkits" 1.5.0 "CC(C)CC(=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 
IVA "SYSTEMATIC NAME" ACDLabs              10.04 "3-methylbutanoic acid" 
IVA "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "3-methylbutanoic acid" 
# 
