data_CXF
# 
_chem_comp.id                                    CXF 
_chem_comp.name                                  CYCLOHEXYLFORMAMIDE 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C7 H13 N 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                        127.184 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     CXF 
_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        1E3I 
_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 
CXF C1  C1  C 0 1 N N N 72.437 32.497 57.528 -0.241 0.048  -0.248 C1  CXF 1  
CXF C2  C2  C 0 1 N N N 73.190 33.567 56.639 -1.376 -0.080 0.770  C2  CXF 2  
CXF C3  C3  C 0 1 N N N 74.040 32.825 55.548 -0.967 0.600  2.077  C3  CXF 3  
CXF C4  C4  C 0 1 N N N 75.150 32.064 56.458 0.292  -0.069 2.629  C4  CXF 4  
CXF C5  C5  C 0 1 N N N 74.492 30.967 57.347 1.426  0.059  1.611  C5  CXF 5  
CXF C6  C6  C 0 1 N N N 73.532 31.718 58.320 1.017  -0.621 0.303  C6  CXF 6  
CXF N8  N8  N 0 1 N N N 71.627 33.177 58.521 -0.633 -0.603 -1.500 N8  CXF 7  
CXF C7  C7  C 0 1 N N N 70.347 33.082 58.928 -0.150 -0.151 -2.675 C7  CXF 8  
CXF O9  O9  O 0 1 N N N 69.638 32.276 58.405 0.607  0.794  -2.695 O9  CXF 9  
CXF H1  H1  H 0 1 N N N 71.805 31.839 56.886 -0.039 1.103  -0.435 H1  CXF 10 
CXF H21 1H2 H 0 1 N N N 72.492 34.315 56.195 -2.273 0.397  0.376  H21 CXF 11 
CXF H22 2H2 H 0 1 N N N 73.804 34.268 57.250 -1.578 -1.134 0.957  H22 CXF 12 
CXF H31 1H3 H 0 1 N N N 73.459 32.167 54.859 -0.765 1.655  1.890  H31 CXF 13 
CXF H32 2H3 H 0 1 N N N 74.452 33.477 54.743 -1.775 0.509  2.803  H32 CXF 14 
CXF H41 1H4 H 0 1 N N N 75.975 31.646 55.834 0.583  0.415  3.561  H41 CXF 15 
CXF H42 2H4 H 0 1 N N N 75.744 32.784 57.067 0.090  -1.124 2.817  H42 CXF 16 
CXF H51 1H5 H 0 1 N N N 73.990 30.162 56.760 1.628  1.113  1.424  H51 CXF 17 
CXF H52 2H5 H 0 1 N N N 75.231 30.314 57.867 2.324  -0.418 2.004  H52 CXF 18 
CXF H61 1H6 H 0 1 N N N 74.090 32.385 59.016 0.815  -1.676 0.491  H61 CXF 19 
CXF H62 2H6 H 0 1 N N N 73.084 31.027 59.072 1.826  -0.530 -0.421 H62 CXF 20 
CXF HN8 HN8 H 0 1 N N N 72.071 33.909 59.074 -1.239 -1.360 -1.484 HN8 CXF 21 
CXF H7  H7  H 0 1 N N N 69.863 33.684 59.715 -0.443 -0.629 -3.598 H7  CXF 22 
# 
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 
CXF C1 C2  SING N N 1  
CXF C1 C6  SING N N 2  
CXF C1 N8  SING N N 3  
CXF C1 H1  SING N N 4  
CXF C2 C3  SING N N 5  
CXF C2 H21 SING N N 6  
CXF C2 H22 SING N N 7  
CXF C3 C4  SING N N 8  
CXF C3 H31 SING N N 9  
CXF C3 H32 SING N N 10 
CXF C4 C5  SING N N 11 
CXF C4 H41 SING N N 12 
CXF C4 H42 SING N N 13 
CXF C5 C6  SING N N 14 
CXF C5 H51 SING N N 15 
CXF C5 H52 SING N N 16 
CXF C6 H61 SING N N 17 
CXF C6 H62 SING N N 18 
CXF N8 C7  SING N N 19 
CXF N8 HN8 SING N N 20 
CXF C7 O9  DOUB N N 21 
CXF C7 H7  SING N N 22 
# 
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 
CXF SMILES           ACDLabs              10.04 O=CNC1CCCCC1                                                   
CXF InChI            InChI                1.02b InChI=1/C7H13NO/c9-6-8-7-4-2-1-3-5-7/h6-7H,1-5H2,(H,8,9)/f/h8H 
CXF InChIKey         InChI                1.02b SWGXDLRCJNEEGZ-FZOZFQFYCT                                      
CXF SMILES_CANONICAL CACTVS               3.341 O=CNC1CCCCC1                                                   
CXF SMILES           CACTVS               3.341 O=CNC1CCCCC1                                                   
CXF SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 C1CCC(CC1)NC=O                                                 
CXF SMILES           "OpenEye OEToolkits" 1.5.0 C1CCC(CC1)NC=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 
CXF "SYSTEMATIC NAME" ACDLabs              10.04 N-cyclohexylformamide   
CXF "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 N-cyclohexylmethanamide 
# 
