data_CNL
# 
_chem_comp.id                                    CNL 
_chem_comp.name                                  1,3,3-TRIMETHYL-2-OXABICYCLO[2.2.2]OCTANE 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C10 H18 O" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         1,8-CINEOLE 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2005-04-04 
_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                        154.249 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     CNL 
_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        1T2B 
_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 
CNL C1   C1   C 0 1 N N N 8.447  -3.839 48.817 1.173  -0.385 -0.005 C1   CNL 1  
CNL C2   C2   C 0 1 N N N 9.521  -4.313 49.879 1.231  0.515  -1.239 C2   CNL 2  
CNL C3   C3   C 0 1 N N N 9.692  -3.216 51.027 0.006  1.437  -1.233 C3   CNL 3  
CNL C4   C4   C 0 1 N N N 8.741  -1.952 50.746 -0.828 1.104  0.011  C4   CNL 4  
CNL C5   C5   C 0 1 N N N 7.258  -2.530 50.758 0.007  1.412  1.261  C5   CNL 5  
CNL C6   C6   C 0 1 N N N 7.080  -3.635 49.606 1.215  0.466  1.266  C6   CNL 6  
CNL C7   C7   C 0 1 N N N 8.297  -4.873 47.695 2.391  -1.312 -0.015 C7   CNL 7  
CNL C8   C8   C 0 1 N N N 9.080  -1.390 49.280 -1.161 -0.387 -0.004 C8   CNL 8  
CNL C9   C9   C 0 1 N N N 10.515 -0.851 49.155 -1.978 -0.728 1.243  C9   CNL 9  
CNL C10  C10  C 0 1 N N N 8.242  -0.188 48.829 -1.999 -0.697 -1.247 C10  CNL 10 
CNL O    O    O 0 1 N N N 8.889  -2.495 48.297 -0.003 -1.177 -0.035 O    CNL 11 
CNL H21  1H2  H 0 1 N N N 9.275  -5.316 50.297 2.141  1.115  -1.213 H21  CNL 12 
CNL H22  2H2  H 0 1 N N N 10.495 -4.566 49.399 1.221  -0.099 -2.140 H22  CNL 13 
CNL H31  1H3  H 0 1 N N N 9.519  -3.647 52.040 -0.588 1.269  -2.131 H31  CNL 14 
CNL H32  2H3  H 0 1 N N N 10.757 -2.912 51.154 0.328  2.478  -1.193 H32  CNL 15 
CNL H4   H4   H 0 1 N N N 8.872  -1.134 51.492 -1.741 1.699  0.018  H4   CNL 16 
CNL H51  1H5  H 0 1 N N N 6.974  -2.925 51.761 -0.593 1.247  2.156  H51  CNL 17 
CNL H52  2H5  H 0 1 N N N 6.495  -1.720 50.678 0.349  2.446  1.231  H52  CNL 18 
CNL H61  1H6  H 0 1 N N N 6.237  -3.386 48.919 1.170  -0.182 2.141  H61  CNL 19 
CNL H62  2H6  H 0 1 N N N 6.686  -4.596 50.010 2.136  1.049  1.286  H62  CNL 20 
CNL H71  1H7  H 0 1 N N N 7.540  -4.539 46.947 2.364  -1.957 0.863  H71  CNL 21 
CNL H72  2H7  H 0 1 N N N 9.276  -5.106 47.215 2.373  -1.924 -0.917 H72  CNL 22 
CNL H73  3H7  H 0 1 N N N 8.060  -5.886 48.096 3.302  -0.715 0.000  H73  CNL 23 
CNL H91  1H9  H 0 1 N N N 10.750 -0.460 48.137 -2.899 -0.145 1.245  H91  CNL 24 
CNL H92  2H9  H 0 1 N N N 10.717 -0.078 49.932 -2.220 -1.790 1.240  H92  CNL 25 
CNL H93  3H9  H 0 1 N N N 11.257 -1.623 49.465 -1.397 -0.490 2.134  H93  CNL 26 
CNL H101 1H10 H 0 0 N N N 8.477  0.202  47.811 -1.432 -0.437 -2.141 H101 CNL 27 
CNL H102 2H10 H 0 0 N N N 7.155  -0.428 48.905 -2.241 -1.759 -1.266 H102 CNL 28 
CNL H103 3H10 H 0 0 N N N 8.314  0.632  49.580 -2.920 -0.114 -1.219 H103 CNL 29 
# 
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 
CNL C1  C2   SING N N 1  
CNL C1  C6   SING N N 2  
CNL C1  C7   SING N N 3  
CNL C1  O    SING N N 4  
CNL C2  C3   SING N N 5  
CNL C2  H21  SING N N 6  
CNL C2  H22  SING N N 7  
CNL C3  C4   SING N N 8  
CNL C3  H31  SING N N 9  
CNL C3  H32  SING N N 10 
CNL C4  C5   SING N N 11 
CNL C4  C8   SING N N 12 
CNL C4  H4   SING N N 13 
CNL C5  C6   SING N N 14 
CNL C5  H51  SING N N 15 
CNL C5  H52  SING N N 16 
CNL C6  H61  SING N N 17 
CNL C6  H62  SING N N 18 
CNL C7  H71  SING N N 19 
CNL C7  H72  SING N N 20 
CNL C7  H73  SING N N 21 
CNL C8  C9   SING N N 22 
CNL C8  C10  SING N N 23 
CNL C8  O    SING N N 24 
CNL C9  H91  SING N N 25 
CNL C9  H92  SING N N 26 
CNL C9  H93  SING N N 27 
CNL C10 H101 SING N N 28 
CNL C10 H102 SING N N 29 
CNL C10 H103 SING N N 30 
# 
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 
CNL SMILES           ACDLabs              10.04 O2C1(CCC(CC1)C2(C)C)C                                                
CNL InChI            InChI                1.02b InChI=1/C10H18O/c1-9(2)8-4-6-10(3,11-9)7-5-8/h8H,4-7H2,1-3H3/t8-,10+ 
CNL InChIKey         InChI                1.02b WEEGYLXZBRQIMU-WAAGHKOSBW                                            
CNL SMILES_CANONICAL CACTVS               3.341 CC12CCC(CC1)C(C)(C)O2                                                
CNL SMILES           CACTVS               3.341 CC12CCC(CC1)C(C)(C)O2                                                
CNL SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 CC1(C2CCC(O1)(CC2)C)C                                                
CNL SMILES           "OpenEye OEToolkits" 1.5.0 CC1(C2CCC(O1)(CC2)C)C                                                
# 
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 
CNL "SYSTEMATIC NAME" ACDLabs              10.04 (1s,4s)-1,3,3-trimethyl-2-oxabicyclo[2.2.2]octane 
CNL "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 1,3,3-trimethyl-2-oxabicyclo[2.2.2]octane         
# 
