data_3OC
# 
_chem_comp.id                                    3OC 
_chem_comp.name                                  "(1R)-3-oxocyclohexanecarboxylic acid" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C7 H10 O3" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2008-08-01 
_chem_comp.pdbx_modified_date                    2008-12-26 
_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                        142.152 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     3OC 
_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        3DZL 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBJ 
# 
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 
3OC CAF  CAF  C 0 1 N N N 41.517 -2.312 92.328 0.063  -1.480 0.035  CAF  3OC 1  
3OC CAD  CAD  C 0 1 N N N 40.155 -1.906 92.855 -1.395 -1.677 0.453  CAD  3OC 2  
3OC CAE  CAE  C 0 1 N N N 39.373 -1.016 91.914 -2.288 -0.726 -0.351 CAE  3OC 3  
3OC CAH  CAH  C 0 1 N N N 40.249 -0.036 91.191 -1.774 0.684  -0.171 CAH  3OC 4  
3OC OAA  OAA  O 0 1 N N N 39.795 0.984  90.735 -2.516 1.576  0.164  OAA  3OC 5  
3OC CAG  CAG  C 0 1 N N N 41.729 -0.240 90.997 -0.306 0.950  -0.420 CAG  3OC 6  
3OC CAJ  CAJ  C 0 1 N N R 42.411 -1.130 92.018 0.516  -0.062 0.387  CAJ  3OC 7  
3OC CAI  CAI  C 0 1 N N N 43.647 -1.680 91.275 1.977  0.097  0.052  CAI  3OC 8  
3OC OAC  OAC  O 0 1 N N N 44.459 -0.904 90.847 2.593  -0.830 -0.419 OAC  3OC 9  
3OC OAB  OAB  O 0 1 N N N 43.692 -2.880 91.073 2.594  1.267  0.278  OAB  3OC 10 
3OC HAF  HAF  H 0 1 N N N 42.013 -2.928 93.092 0.691  -2.201 0.558  HAF  3OC 11 
3OC HAFA HAFA H 0 0 N N N 41.357 -2.860 91.388 0.155  -1.633 -1.041 HAFA 3OC 12 
3OC HAD  HAD  H 0 1 N N N 39.569 -2.821 93.023 -1.693 -2.708 0.258  HAD  3OC 13 
3OC HADA HADA H 0 0 N N N 40.326 -1.329 93.776 -1.501 -1.463 1.516  HADA 3OC 14 
3OC HAE  HAE  H 0 1 N N N 38.872 -1.651 91.169 -2.254 -0.997 -1.407 HAE  3OC 15 
3OC HAEA HAEA H 0 0 N N N 38.652 -0.443 92.515 -3.314 -0.792 0.013  HAEA 3OC 16 
3OC HAG  HAG  H 0 1 N N N 41.871 -0.703 90.009 -0.088 0.835  -1.482 HAG  3OC 17 
3OC HAGA HAGA H 0 0 N N N 42.189 0.753  91.106 -0.057 1.961  -0.100 HAGA 3OC 18 
3OC HAJ  HAJ  H 0 1 N N N 42.645 -0.591 92.948 0.365  0.114  1.452  HAJ  3OC 19 
3OC HOAB HOAB H 0 0 N N N 44.451 -3.084 90.540 3.531  1.321  0.048  HOAB 3OC 20 
# 
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 
3OC CAF CAD  SING N N 1  
3OC CAF CAJ  SING N N 2  
3OC CAD CAE  SING N N 3  
3OC CAE CAH  SING N N 4  
3OC CAH OAA  DOUB N N 5  
3OC CAH CAG  SING N N 6  
3OC CAG CAJ  SING N N 7  
3OC CAJ CAI  SING N N 8  
3OC CAI OAC  DOUB N N 9  
3OC CAI OAB  SING N N 10 
3OC CAF HAF  SING N N 11 
3OC CAF HAFA SING N N 12 
3OC CAD HAD  SING N N 13 
3OC CAD HADA SING N N 14 
3OC CAE HAE  SING N N 15 
3OC CAE HAEA SING N N 16 
3OC CAG HAG  SING N N 17 
3OC CAG HAGA SING N N 18 
3OC CAJ HAJ  SING N N 19 
3OC OAB HOAB SING N N 20 
# 
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 
3OC SMILES           ACDLabs              10.04 O=C(O)C1CC(=O)CCC1                                                         
3OC InChI            InChI                1.02b InChI=1/C7H10O3/c8-6-3-1-2-5(4-6)7(9)10/h5H,1-4H2,(H,9,10)/t5-/m1/s1/f/h9H 
3OC InChIKey         InChI                1.02b WATQNARHYZXAGY-DSSQELMRDJ                                                  
3OC SMILES_CANONICAL CACTVS               3.341 OC(=O)[C@@H]1CCCC(=O)C1                                                    
3OC SMILES           CACTVS               3.341 OC(=O)[CH]1CCCC(=O)C1                                                      
3OC SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 C1C[C@H](CC(=O)C1)C(=O)O                                                   
3OC SMILES           "OpenEye OEToolkits" 1.5.0 C1CC(CC(=O)C1)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 
3OC "SYSTEMATIC NAME" ACDLabs              10.04 "(1R)-3-oxocyclohexanecarboxylic acid"    
3OC "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(1R)-3-oxocyclohexane-1-carboxylic acid" 
# 
