data_KTA
# 
_chem_comp.id                                    KTA 
_chem_comp.name                                  (S)-CYCLOHEXANONE-2-ACETATE 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C8 H12 O3" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2006-09-19 
_chem_comp.pdbx_modified_date                    2008-10-14 
_chem_comp.pdbx_ambiguous_flag                   ? 
_chem_comp.pdbx_release_status                   REL 
_chem_comp.pdbx_replaced_by                      ? 
_chem_comp.pdbx_replaces                         ? 
_chem_comp.formula_weight                        156.179 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     KTA 
_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        2J5S 
_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 
KTA C8   C8   C 0 1 N N N 6.825  -21.600 4.661 -2.136 -3.602 -4.640 C8   KTA 1  
KTA O1   O1   O 0 1 N N N 6.202  -20.811 3.889 -3.000 -3.507 -5.684 O1   KTA 2  
KTA O2   O2   O 0 1 N N N 6.517  -22.791 4.920 -2.163 -4.503 -3.817 O2   KTA 3  
KTA C7   C7   C 0 1 N N N 8.082  -21.095 5.376 -1.174 -2.446 -4.671 C7   KTA 4  
KTA C1   C1   C 0 1 N N S 9.085  -20.617 4.337 -0.702 -2.067 -3.269 C1   KTA 5  
KTA C2   C2   C 0 1 N N N 9.585  -21.835 3.557 -1.895 -1.698 -2.382 C2   KTA 6  
KTA C3   C3   C 0 1 N N N 10.678 -21.386 2.577 -1.424 -1.219 -1.027 C3   KTA 7  
KTA C4   C4   C 0 1 N N N 11.834 -20.499 3.061 -0.362 -0.144 -1.023 C4   KTA 8  
KTA C5   C5   C 0 1 N N N 11.300 -19.375 3.964 0.795  -0.535 -1.932 C5   KTA 9  
KTA C6   C6   C 0 1 N N N 10.270 -19.872 4.998 0.314  -0.917 -3.331 C6   KTA 10 
KTA O3   O3   O 0 1 N N N 10.608 -21.706 1.402 -1.952 -1.609 0.014  O3   KTA 11 
KTA H6C1 1H6C H 0 0 N N N 9.911  -19.036 5.642 -0.137 -0.042 -3.817 H6C1 KTA 12 
KTA H6C2 2H6C H 0 0 N N N 10.756 -20.502 5.779 1.175  -1.215 -3.940 H6C2 KTA 13 
KTA H5C1 1H5C H 0 0 N N N 12.137 -18.834 4.464 1.506  0.296  -2.000 H5C1 KTA 14 
KTA H5C2 2H5C H 0 0 N N N 10.882 -18.540 3.355 1.334  -1.384 -1.493 H5C2 KTA 15 
KTA H1   H1   H 0 1 N N N 8.571  -19.923 3.632 -0.203 -2.943 -2.836 H1   KTA 16 
KTA H4C1 1H4C H 0 0 N N N 12.632 -21.093 3.564 -0.823 0.791  -1.357 H4C1 KTA 17 
KTA H4C2 2H4C H 0 0 N N N 12.436 -20.100 2.212 0.000  -0.000 0.000  H4C2 KTA 18 
KTA H2C1 1H2C H 0 0 N N N 8.757  -22.383 3.049 -2.543 -2.570 -2.244 H2C1 KTA 19 
KTA H2C2 2H2C H 0 0 N N N 9.927  -22.657 4.227 -2.494 -0.899 -2.834 H2C2 KTA 20 
KTA H7C1 1H7C H 0 0 N N N 7.852  -20.312 6.136 -1.671 -1.584 -5.123 H7C1 KTA 21 
KTA H7C2 2H7C H 0 0 N N N 8.515  -21.858 6.064 -0.307 -2.725 -5.273 H7C2 KTA 22 
KTA HA   HA   H 0 1 N N N 5.448  -21.257 3.522 -3.644 -4.247 -5.694 HA   KTA 23 
# 
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 
KTA C8 C7   SING N N 1  
KTA C8 O1   SING N N 2  
KTA C8 O2   DOUB N N 3  
KTA O1 HA   SING N N 4  
KTA C7 C1   SING N N 5  
KTA C7 H7C1 SING N N 6  
KTA C7 H7C2 SING N N 7  
KTA C1 C6   SING N N 8  
KTA C1 C2   SING N N 9  
KTA C1 H1   SING N N 10 
KTA C2 C3   SING N N 11 
KTA C2 H2C1 SING N N 12 
KTA C2 H2C2 SING N N 13 
KTA C3 C4   SING N N 14 
KTA C3 O3   DOUB N N 15 
KTA C4 C5   SING N N 16 
KTA C4 H4C1 SING N N 17 
KTA C4 H4C2 SING N N 18 
KTA C5 C6   SING N N 19 
KTA C5 H5C1 SING N N 20 
KTA C5 H5C2 SING N N 21 
KTA C6 H6C1 SING N N 22 
KTA C6 H6C2 SING N N 23 
# 
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 
KTA SMILES           ACDLabs              10.04 O=C(O)CC1CC(=O)CCC1                                                             
KTA InChI            InChI                1.02b InChI=1/C8H12O3/c9-7-3-1-2-6(4-7)5-8(10)11/h6H,1-5H2,(H,10,11)/t6-/m0/s1/f/h10H 
KTA InChIKey         InChI                1.02b RYTWPAUCABOYJP-GRKKCKJYDQ                                                       
KTA SMILES_CANONICAL CACTVS               3.341 OC(=O)C[C@H]1CCCC(=O)C1                                                         
KTA SMILES           CACTVS               3.341 OC(=O)C[CH]1CCCC(=O)C1                                                          
KTA SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 C1C[C@@H](CC(=O)C1)CC(=O)O                                                      
KTA SMILES           "OpenEye OEToolkits" 1.5.0 C1CC(CC(=O)C1)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 
KTA "SYSTEMATIC NAME" ACDLabs              10.04 "[(1S)-3-oxocyclohexyl]acetic acid"     
KTA "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "2-[(1S)-3-oxocyclohexyl]ethanoic acid" 
# 
