data_CYH
# 
_chem_comp.id                                    CYH 
_chem_comp.name                                  CYCLOHEXANONE 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C6 H10 O" 
_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                        98.143 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     CYH 
_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        1B2L 
_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 
CYH C1  C1  C 0 1 N N N -4.421 51.685 43.147 -0.000 -0.106 -1.038 C1  CYH 1  
CYH O1  O1  O 0 1 N N N -4.168 50.757 42.172 -0.001 0.320  -2.167 O1  CYH 2  
CYH C2  C2  C 0 1 N N N -3.205 52.115 43.984 1.299  -0.378 -0.313 C2  CYH 3  
CYH C3  C3  C 0 1 N N N -3.516 53.417 44.753 1.251  0.319  1.050  C3  CYH 4  
CYH C4  C4  C 0 1 N N N -4.891 53.356 45.424 0.001  -0.129 1.807  C4  CYH 5  
CYH C5  C5  C 0 1 N N N -6.000 53.105 44.402 -1.251 0.316  1.051  C5  CYH 6  
CYH C6  C6  C 0 1 N N N -5.815 51.688 43.814 -1.298 -0.376 -0.309 C6  CYH 7  
CYH H21 1H2 H 0 1 N N N -2.285 52.210 43.362 1.420  -1.452 -0.170 H21 CYH 8  
CYH H22 2H2 H 0 1 N N N -2.861 51.302 44.665 2.132  0.013  -0.896 H22 CYH 9  
CYH H31 1H3 H 0 1 N N N -3.422 54.312 44.095 2.139  0.055  1.624  H31 CYH 10 
CYH H32 2H3 H 0 1 N N N -2.713 53.659 45.488 1.220  1.399  0.904  H32 CYH 11 
CYH H41 1H4 H 0 1 N N N -5.092 54.271 46.028 0.002  -1.215 1.897  H41 CYH 12 
CYH H42 2H4 H 0 1 N N N -4.912 52.601 46.244 0.001  0.315  2.802  H42 CYH 13 
CYH H51 1H5 H 0 1 N N N -6.042 53.893 43.614 -2.137 0.049  1.626  H51 CYH 14 
CYH H52 2H5 H 0 1 N N N -7.018 53.261 44.829 -1.223 1.396  0.905  H52 CYH 15 
CYH H61 1H6 H 0 1 N N N -5.952 50.874 44.563 -2.134 0.014  -0.890 H61 CYH 16 
CYH H62 2H6 H 0 1 N N N -6.638 51.380 43.128 -1.416 -1.450 -0.170 H62 CYH 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 
CYH C1 O1  DOUB N N 1  
CYH C1 C2  SING N N 2  
CYH C1 C6  SING N N 3  
CYH C2 C3  SING N N 4  
CYH C2 H21 SING N N 5  
CYH C2 H22 SING N N 6  
CYH C3 C4  SING N N 7  
CYH C3 H31 SING N N 8  
CYH C3 H32 SING N N 9  
CYH C4 C5  SING N N 10 
CYH C4 H41 SING N N 11 
CYH C4 H42 SING N N 12 
CYH C5 C6  SING N N 13 
CYH C5 H51 SING N N 14 
CYH C5 H52 SING N N 15 
CYH C6 H61 SING N N 16 
CYH C6 H62 SING N N 17 
# 
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 
CYH SMILES           ACDLabs              10.04 O=C1CCCCC1                             
CYH InChI            InChI                1.02b InChI=1/C6H10O/c7-6-4-2-1-3-5-6/h1-5H2 
CYH InChIKey         InChI                1.02b JHIVVAPYMSGYDF-UHFFFAOYAY              
CYH SMILES_CANONICAL CACTVS               3.341 O=C1CCCCC1                             
CYH SMILES           CACTVS               3.341 O=C1CCCCC1                             
CYH SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 C1CCC(=O)CC1                           
CYH SMILES           "OpenEye OEToolkits" 1.5.0 C1CCC(=O)CC1                           
# 
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 
CYH "SYSTEMATIC NAME" ACDLabs              10.04 cyclohexanone 
CYH "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 cyclohexanone 
# 
