data_CHF
# 
_chem_comp.id                                    CHF 
_chem_comp.name                                  CYCLOHEXYLFLUOROSTATONE 
_chem_comp.type                                  "L-PEPTIDE LINKING" 
_chem_comp.pdbx_type                             ATOMP 
_chem_comp.formula                               "C11 H19 F2 N O4" 
_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                    2009-01-07 
_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                        267.270 
_chem_comp.one_letter_code                       X 
_chem_comp.three_letter_code                     CHF 
_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        1EPO 
_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 
CHF N    N    N 0 1 N N N 35.196 -9.045  2.509  -0.118 1.682  -0.180 N    CHF 1  
CHF CA   CA   C 0 1 N N S 36.207 -8.756  3.586  -0.059 0.215  -0.150 CA   CHF 2  
CHF CB   CB   C 0 1 N N N 36.666 -7.354  3.636  0.888  -0.279 -1.245 CB   CHF 3  
CHF CG   CG   C 0 1 N N N 36.975 -6.604  2.370  0.375  0.183  -2.610 CG   CHF 4  
CHF CD1  CD1  C 0 1 N N N 38.207 -7.016  1.690  1.322  -0.311 -3.705 CD1  CHF 5  
CHF CD2  CD2  C 0 1 N N N 36.810 -5.114  2.484  -1.023 -0.388 -2.850 CD2  CHF 6  
CHF CE1  CE1  C 0 1 N N N 38.676 -6.270  0.453  0.810  0.151  -5.070 CE1  CHF 7  
CHF CE2  CE2  C 0 1 N N N 37.310 -4.343  1.273  -1.536 0.073  -4.216 CE2  CHF 8  
CHF CZ   CZ   C 0 1 N N N 38.602 -4.758  0.724  -0.588 -0.420 -5.310 CZ   CHF 9  
CHF CH   CH   C 0 1 N N N 35.675 -9.317  4.905  0.453  -0.247 1.214  CH   CHF 10 
CHF OH1  OH1  O 0 1 N N N 34.364 -8.757  5.247  0.510  -1.674 1.243  OH1  CHF 11 
CHF OH2  OH2  O 0 1 N N N 36.507 -8.924  5.936  1.759  0.286  1.438  OH2  CHF 12 
CHF CM   CM   C 0 1 N N N 35.591 -10.848 4.937  -0.494 0.247  2.309  CM   CHF 13 
CHF F1   F1   F 0 1 N N N 35.104 -11.296 3.841  -0.550 1.644  2.281  F1   CHF 14 
CHF F2   F2   F 0 1 N N N 34.710 -11.281 5.853  -1.773 -0.275 2.090  F2   CHF 15 
CHF C    C    C 0 1 N N N 36.910 -11.465 5.260  0.010  -0.208 3.654  C    CHF 16 
CHF O    O    O 0 1 N N N 37.781 -11.821 4.416  0.773  0.489  4.281  O    CHF 17 
CHF OXT  OXT  O 0 1 N Y N 37.172 -11.783 6.555  -0.386 -1.388 4.156  OXT  CHF 18 
CHF H    1HN  H 0 1 N N N 34.878 -10.013 2.474  -0.360 1.944  -1.124 H    CHF 19 
CHF H2   2HN  H 0 1 N Y N 35.554 -8.756  1.598  0.820  2.014  -0.018 H2   CHF 20 
CHF HA   HA   H 0 1 N N N 37.159 -9.281  3.342  -1.056 -0.192 -0.321 HA   CHF 21 
CHF HB2  1HB  H 0 1 N N N 35.920 -6.763  4.218  1.884  0.128  -1.074 HB2  CHF 22 
CHF HB3  2HB  H 0 1 N N N 37.561 -7.303  4.298  0.931  -1.368 -1.223 HB3  CHF 23 
CHF HG   HG   H 0 1 N N N 36.168 -6.928  1.672  0.331  1.272  -2.632 HG   CHF 24 
CHF HD12 1HD1 H 0 0 N N N 39.036 -7.020  2.434  2.319  0.096  -3.534 HD12 CHF 25 
CHF HD13 2HD1 H 0 0 N N N 38.126 -8.099  1.439  1.366  -1.400 -3.683 HD13 CHF 26 
CHF HD23 1HD2 H 0 0 N N N 35.748 -4.853  2.703  -0.979 -1.477 -2.828 HD23 CHF 27 
CHF HD22 2HD2 H 0 0 N N N 37.293 -4.736  3.415  -1.698 -0.036 -2.070 HD22 CHF 28 
CHF HE12 1HE1 H 0 0 N N N 39.690 -6.593  0.120  0.766  1.240  -5.092 HE12 CHF 29 
CHF HE13 2HE1 H 0 0 N N N 38.111 -6.566  -0.461 1.485  -0.201 -5.850 HE13 CHF 30 
CHF HE23 1HE2 H 0 0 N N N 36.536 -4.362  0.469  -1.580 1.162  -4.237 HE23 CHF 31 
CHF HE22 2HE2 H 0 0 N N N 37.333 -3.252  1.505  -2.532 -0.333 -4.386 HE22 CHF 32 
CHF HZ2  1HZ  H 0 1 N N N 39.439 -4.428  1.381  -0.954 -0.091 -6.283 HZ2  CHF 33 
CHF HZ3  2HZ  H 0 1 N N N 38.852 -4.175  -0.193 -0.544 -1.509 -5.288 HZ3  CHF 34 
CHF HH1  HH1  H 0 1 N N N 34.033 -9.105  6.066  -0.388 -1.993 1.088  HH1  CHF 35 
CHF HH2  HH2  H 0 1 N N N 36.176 -9.272  6.755  1.676  1.250  1.411  HH2  CHF 36 
CHF HXT  HXT  H 0 1 N Y N 38.012 -12.176 6.760  -0.062 -1.680 5.019  HXT  CHF 37 
# 
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 
CHF N   CA   SING N N 1  
CHF N   H    SING N N 2  
CHF N   H2   SING N N 3  
CHF CA  CB   SING N N 4  
CHF CA  CH   SING N N 5  
CHF CA  HA   SING N N 6  
CHF CB  CG   SING N N 7  
CHF CB  HB2  SING N N 8  
CHF CB  HB3  SING N N 9  
CHF CG  CD1  SING N N 10 
CHF CG  CD2  SING N N 11 
CHF CG  HG   SING N N 12 
CHF CD1 CE1  SING N N 13 
CHF CD1 HD12 SING N N 14 
CHF CD1 HD13 SING N N 15 
CHF CD2 CE2  SING N N 16 
CHF CD2 HD23 SING N N 17 
CHF CD2 HD22 SING N N 18 
CHF CE1 CZ   SING N N 19 
CHF CE1 HE12 SING N N 20 
CHF CE1 HE13 SING N N 21 
CHF CE2 CZ   SING N N 22 
CHF CE2 HE23 SING N N 23 
CHF CE2 HE22 SING N N 24 
CHF CZ  HZ2  SING N N 25 
CHF CZ  HZ3  SING N N 26 
CHF CH  OH1  SING N N 27 
CHF CH  OH2  SING N N 28 
CHF CH  CM   SING N N 29 
CHF OH1 HH1  SING N N 30 
CHF OH2 HH2  SING N N 31 
CHF CM  F1   SING N N 32 
CHF CM  F2   SING N N 33 
CHF CM  C    SING N N 34 
CHF C   O    DOUB N N 35 
CHF C   OXT  SING N N 36 
CHF OXT HXT  SING N N 37 
# 
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 
CHF SMILES           ACDLabs              10.04 "O=C(O)C(F)(F)C(O)(O)C(N)CC1CCCCC1"                                                                                   
CHF InChI            InChI                1.02b "InChI=1/C11H19F2NO4/c12-10(13,9(15)16)11(17,18)8(14)6-7-4-2-1-3-5-7/h7-8,17-18H,1-6,14H2,(H,15,16)/t8-/m0/s1/f/h15H" 
CHF InChIKey         InChI                1.02b SCJAAMPUNGXRHK-JZZKEWQUDZ                                                                                             
CHF SMILES_CANONICAL CACTVS               3.341 "N[C@@H](CC1CCCCC1)C(O)(O)C(F)(F)C(O)=O"                                                                              
CHF SMILES           CACTVS               3.341 "N[CH](CC1CCCCC1)C(O)(O)C(F)(F)C(O)=O"                                                                                
CHF SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "C1CCC(CC1)C[C@@H](C(C(C(=O)O)(F)F)(O)O)N"                                                                            
CHF SMILES           "OpenEye OEToolkits" 1.5.0 "C1CCC(CC1)CC(C(C(C(=O)O)(F)F)(O)O)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 
CHF "SYSTEMATIC NAME" ACDLabs              10.04 "(4S)-4-amino-5-cyclohexyl-2,2-difluoro-3,3-dihydroxypentanoic acid"  
CHF "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(4S)-4-amino-5-cyclohexyl-2,2-difluoro-3,3-dihydroxy-pentanoic acid" 
# 
