data_COI
# 
_chem_comp.id                                    COI 
_chem_comp.name                                  "2-OXO-4-METHYLPENTANOIC ACID" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C6 H10 O3" 
_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                    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                        130.142 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     COI 
_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        1DXY 
_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 
COI C1  C1  C 0 1 N N N 84.981 55.644 -9.725  -0.261 -0.045 -1.872 C1  COI 1  
COI O1  O1  O 0 1 N N N 85.452 55.613 -8.559  -1.431 -0.288 -2.077 O1  COI 2  
COI O2  O2  O 0 1 N N N 83.744 55.554 -9.903  0.598  0.042  -2.903 O2  COI 3  
COI C2  C2  C 0 1 N N N 85.808 55.807 -10.852 0.224  0.154  -0.477 C2  COI 4  
COI O3  O3  O 0 1 N N N 86.613 54.915 -11.173 1.390  0.396  -0.272 O3  COI 5  
COI C3  C3  C 0 1 N N N 85.706 57.063 -11.712 -0.738 0.055  0.677  C3  COI 6  
COI C4  C4  C 0 1 N N N 85.522 58.342 -10.884 0.010  0.300  1.989  C4  COI 7  
COI C5  C5  C 0 1 N N N 86.760 58.644 -10.064 -0.966 0.200  3.161  C5  COI 8  
COI C6  C6  C 0 1 N N N 85.244 59.496 -11.805 1.111  -0.749 2.151  C6  COI 9  
COI HO2 HO2 H 0 1 N N N 83.388 55.577 -10.783 0.283  -0.087 -3.808 HO2 COI 10 
COI H31 1H3 H 0 1 N N N 86.584 57.152 -12.392 -1.184 -0.938 0.694  H31 COI 11 
COI H32 2H3 H 0 1 N N N 84.896 56.960 -12.472 -1.522 0.803  0.562  H32 COI 12 
COI H4  H4  H 0 1 N N N 84.665 58.189 -10.187 0.457  1.295  1.972  H4  COI 13 
COI H51 1H5 H 0 1 N N N 86.626 59.573 -9.462  -0.432 0.374  4.095  H51 COI 14 
COI H52 2H5 H 0 1 N N N 87.049 57.778 -9.423  -1.750 0.948  3.046  H52 COI 15 
COI H53 3H5 H 0 1 N N N 87.672 58.696 -10.702 -1.412 -0.794 3.178  H53 COI 16 
COI H61 1H6 H 0 1 N N N 85.110 60.425 -11.203 0.665  -1.743 2.168  H61 COI 17 
COI H62 2H6 H 0 1 N N N 86.029 59.609 -12.588 1.808  -0.677 1.315  H62 COI 18 
COI H63 3H6 H 0 1 N N N 84.376 59.300 -12.477 1.645  -0.574 3.085  H63 COI 19 
# 
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 
COI C1 O1  DOUB N N 1  
COI C1 O2  SING N N 2  
COI C1 C2  SING N N 3  
COI O2 HO2 SING N N 4  
COI C2 O3  DOUB N N 5  
COI C2 C3  SING N N 6  
COI C3 C4  SING N N 7  
COI C3 H31 SING N N 8  
COI C3 H32 SING N N 9  
COI C4 C5  SING N N 10 
COI C4 C6  SING N N 11 
COI C4 H4  SING N N 12 
COI C5 H51 SING N N 13 
COI C5 H52 SING N N 14 
COI C5 H53 SING N N 15 
COI C6 H61 SING N N 16 
COI C6 H62 SING N N 17 
COI C6 H63 SING N N 18 
# 
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 
COI SMILES           ACDLabs              10.04 O=C(C(=O)O)CC(C)C                                              
COI InChI            InChI                1.02b InChI=1/C6H10O3/c1-4(2)3-5(7)6(8)9/h4H,3H2,1-2H3,(H,8,9)/f/h8H 
COI InChIKey         InChI                1.02b BKAJNAXTPSGJCU-FZOZFQFYCL                                      
COI SMILES_CANONICAL CACTVS               3.341 CC(C)CC(=O)C(O)=O                                              
COI SMILES           CACTVS               3.341 CC(C)CC(=O)C(O)=O                                              
COI SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 CC(C)CC(=O)C(=O)O                                              
COI SMILES           "OpenEye OEToolkits" 1.5.0 CC(C)CC(=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 
COI "SYSTEMATIC NAME" ACDLabs              10.04 "4-methyl-2-oxopentanoic acid"  
COI "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "4-methyl-2-oxo-pentanoic acid" 
# 
