data_CXL
# 
_chem_comp.id                                    CXL 
_chem_comp.name                                  CYCLOHEXANOL 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C6 H12 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                        100.159 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     CXL 
_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        1HDX 
_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 
CXL C1  C1  C 0 1 N N N -1.005 0.566  -63.839 -0.027 -0.327 0.976  C1  CXL 1  
CXL C2  C2  C 0 1 N N N -1.799 1.644  -63.091 -1.263 0.207  0.250  C2  CXL 2  
CXL C3  C3  C 0 1 N N N -3.270 1.229  -62.851 -1.232 -0.243 -1.210 C3  CXL 3  
CXL C4  C4  C 0 1 N N N -4.018 0.813  -64.143 0.030  0.298  -1.884 C4  CXL 4  
CXL C5  C5  C 0 1 N N N -3.197 -0.231 -64.950 1.265  -0.237 -1.159 C5  CXL 5  
CXL C6  C6  C 0 1 N N N -1.742 0.263  -65.197 1.234  0.214  0.302  C6  CXL 6  
CXL O   O   O 0 1 N N N 0.325  1.077  -64.121 -0.056 0.094  2.341  O   CXL 7  
CXL H1  H1  H 0 1 N N N -0.929 -0.362 -63.226 -0.023 -1.416 0.932  H1  CXL 8  
CXL H21 1H2 H 0 1 N N N -1.297 1.922  -62.134 -2.162 -0.178 0.731  H21 CXL 9  
CXL H22 2H2 H 0 1 N N N -1.738 2.625  -63.615 -1.267 1.296  0.294  H22 CXL 10 
CXL H31 1H3 H 0 1 N N N -3.331 0.422  -62.083 -1.228 -1.332 -1.254 H31 CXL 11 
CXL H32 2H3 H 0 1 N N N -3.824 2.036  -62.317 -2.112 0.137  -1.727 H32 CXL 12 
CXL H41 1H4 H 0 1 N N N -5.047 0.445  -63.922 0.052  -0.023 -2.926 H41 CXL 13 
CXL H42 2H4 H 0 1 N N N -4.284 1.697  -64.766 0.026  1.387  -1.841 H42 CXL 14 
CXL H51 1H5 H 0 1 N N N -3.211 -1.231 -64.458 1.269  -1.326 -1.203 H51 CXL 15 
CXL H52 2H5 H 0 1 N N N -3.705 -0.501 -65.904 2.165  0.148  -1.639 H52 CXL 16 
CXL H61 1H6 H 0 1 N N N -1.718 1.143  -65.881 1.231  1.303  0.346  H61 CXL 17 
CXL H62 2H6 H 0 1 N N N -1.165 -0.456 -65.824 2.115  -0.167 0.819  H62 CXL 18 
CXL HO  HO  H 0 1 N N N 0.816  0.409  -64.584 0.737  -0.263 2.761  HO  CXL 19 
# 
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 
CXL C1 C2  SING N N 1  
CXL C1 C6  SING N N 2  
CXL C1 O   SING N N 3  
CXL C1 H1  SING N N 4  
CXL C2 C3  SING N N 5  
CXL C2 H21 SING N N 6  
CXL C2 H22 SING N N 7  
CXL C3 C4  SING N N 8  
CXL C3 H31 SING N N 9  
CXL C3 H32 SING N N 10 
CXL C4 C5  SING N N 11 
CXL C4 H41 SING N N 12 
CXL C4 H42 SING N N 13 
CXL C5 C6  SING N N 14 
CXL C5 H51 SING N N 15 
CXL C5 H52 SING N N 16 
CXL C6 H61 SING N N 17 
CXL C6 H62 SING N N 18 
CXL O  HO  SING N N 19 
# 
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 
CXL SMILES           ACDLabs              10.04 OC1CCCCC1                                   
CXL InChI            InChI                1.02b InChI=1/C6H12O/c7-6-4-2-1-3-5-6/h6-7H,1-5H2 
CXL InChIKey         InChI                1.02b HPXRVTGHNJAIIH-UHFFFAOYAN                   
CXL SMILES_CANONICAL CACTVS               3.341 OC1CCCCC1                                   
CXL SMILES           CACTVS               3.341 OC1CCCCC1                                   
CXL SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 C1CCC(CC1)O                                 
CXL SMILES           "OpenEye OEToolkits" 1.5.0 C1CCC(CC1)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 
CXL "SYSTEMATIC NAME" ACDLabs              10.04 cyclohexanol 
CXL "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 cyclohexanol 
# 
