data_CHX
# 
_chem_comp.id                                    CHX 
_chem_comp.name                                  CYCLOHEXANE 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C6 H12" 
_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                    2011-06-04 
_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                        84.159 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     CHX 
_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        1HBT 
_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 
CHX C1  C1  C 0 1 N N N 16.836 31.869 -3.480 -1.249 0.255  0.720  C1  CHX 1  
CHX C2  C2  C 0 1 N N N 15.536 31.685 -2.676 -1.248 -0.255 -0.722 C2  CHX 2  
CHX C3  C3  C 0 1 N N N 15.390 30.247 -2.195 0.001  0.255  -1.442 C3  CHX 3  
CHX C4  C4  C 0 1 N N N 15.403 29.285 -3.375 1.249  -0.255 -0.720 C4  CHX 4  
CHX C5  C5  C 0 1 N N N 16.701 29.436 -4.154 1.248  0.255  0.722  C5  CHX 5  
CHX C6  C6  C 0 1 N N N 16.884 30.870 -4.641 -0.001 -0.255 1.442  C6  CHX 6  
CHX H11 1H1 H 0 1 N N N 16.965 32.920 -3.828 -1.249 1.345  0.720  H11 CHX 7  
CHX H12 2H1 H 0 1 N N N 17.740 31.798 -2.831 -2.140 -0.108 1.233  H12 CHX 8  
CHX H21 1H2 H 0 1 N N N 15.468 32.409 -1.831 -1.248 -1.345 -0.722 H21 CHX 9  
CHX H22 2H2 H 0 1 N N N 14.643 32.017 -3.255 -2.138 0.108  -1.236 H22 CHX 10 
CHX H31 1H3 H 0 1 N N N 16.163 29.983 -1.436 0.002  -0.108 -2.470 H31 CHX 11 
CHX H32 2H3 H 0 1 N N N 14.482 30.112 -1.560 0.001  1.345  -1.442 H32 CHX 12 
CHX H41 1H4 H 0 1 N N N 15.226 28.231 -3.057 1.249  -1.345 -0.720 H41 CHX 13 
CHX H42 2H4 H 0 1 N N N 14.507 29.410 -4.026 2.140  0.108  -1.233 H42 CHX 14 
CHX H51 1H5 H 0 1 N N N 17.578 29.088 -3.561 2.138  -0.108 1.236  H51 CHX 15 
CHX H52 2H5 H 0 1 N N N 16.763 28.705 -4.994 1.248  1.345  0.722  H52 CHX 16 
CHX H61 1H6 H 0 1 N N N 16.143 31.129 -5.432 -0.002 0.108  2.470  H61 CHX 17 
CHX H62 2H6 H 0 1 N N N 17.819 30.981 -5.236 -0.001 -1.345 1.442  H62 CHX 18 
# 
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 
CHX C1 C2  SING N N 1  
CHX C1 C6  SING N N 2  
CHX C1 H11 SING N N 3  
CHX C1 H12 SING N N 4  
CHX C2 C3  SING N N 5  
CHX C2 H21 SING N N 6  
CHX C2 H22 SING N N 7  
CHX C3 C4  SING N N 8  
CHX C3 H31 SING N N 9  
CHX C3 H32 SING N N 10 
CHX C4 C5  SING N N 11 
CHX C4 H41 SING N N 12 
CHX C4 H42 SING N N 13 
CHX C5 C6  SING N N 14 
CHX C5 H51 SING N N 15 
CHX C5 H52 SING N N 16 
CHX C6 H61 SING N N 17 
CHX C6 H62 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 
CHX SMILES           ACDLabs              10.04 C1CCCCC1                             
CHX SMILES_CANONICAL CACTVS               3.341 C1CCCCC1                             
CHX SMILES           CACTVS               3.341 C1CCCCC1                             
CHX SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 C1CCCCC1                             
CHX SMILES           "OpenEye OEToolkits" 1.5.0 C1CCCCC1                             
CHX InChI            InChI                1.03  InChI=1S/C6H12/c1-2-4-6-5-3-1/h1-6H2 
CHX InChIKey         InChI                1.03  XDTMQSROBMDMFD-UHFFFAOYSA-N          
# 
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 
CHX "SYSTEMATIC NAME" ACDLabs              10.04 cyclohexane 
CHX "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 cyclohexane 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
CHX "Create component"  1999-07-08 EBI  
CHX "Modify descriptor" 2011-06-04 RCSB 
#