data_2FM
# 
_chem_comp.id                                    2FM 
_chem_comp.name                                  "S-(DIFLUOROMETHYL)HOMOCYSTEINE" 
_chem_comp.type                                  "L-PEPTIDE LINKING" 
_chem_comp.pdbx_type                             ATOMP 
_chem_comp.formula                               "C5 H9 F2 N O2 S" 
_chem_comp.mon_nstd_parent_comp_id               MET 
_chem_comp.pdbx_synonyms                         DIFLUOROMETHIONINE 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2003-05-28 
_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                        185.192 
_chem_comp.one_letter_code                       M 
_chem_comp.three_letter_code                     2FM 
_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        1PFV 
_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 
2FM O   O   O 0 1 N N N 15.734 10.301 21.480 -1.189 0.621  3.895  O   2FM 1  
2FM C   C   C 0 1 N N N 15.145 11.118 20.766 -0.120 0.068  3.302  C   2FM 2  
2FM OXT OXT O 0 1 N Y N 15.291 12.326 20.866 0.502  -0.799 3.867  OXT 2FM 3  
2FM CA  CA  C 0 1 N N S 14.173 10.580 19.719 0.303  0.529  1.931  CA  2FM 4  
2FM N   N   N 0 1 N N N 14.576 9.198  19.581 1.757  0.376  1.791  N   2FM 5  
2FM CB  CB  C 0 1 N N N 12.717 10.716 20.179 -0.403 -0.315 0.868  CB  2FM 6  
2FM CG  CG  C 0 1 N N N 11.711 10.197 19.155 0.027  0.152  -0.523 CG  2FM 7  
2FM SD  SD  S 0 1 N N N 10.051 10.419 19.813 -0.810 -0.848 -1.783 SD  2FM 8  
2FM CE  CE  C 0 1 N N N 9.003  9.971  18.392 -0.131 -0.093 -3.286 CE  2FM 9  
2FM FZ1 FZ1 F 0 1 N N N 9.422  8.806  17.896 -0.470 1.263  -3.321 FZ1 2FM 10 
2FM FZ2 FZ2 F 0 1 N N N 9.134  10.911 17.452 1.260  -0.227 -3.287 FZ2 2FM 11 
2FM HO  HO  H 0 1 N N N 15.620 9.361  21.402 -1.461 0.325  4.775  HO  2FM 12 
2FM HA  HA  H 0 1 N N N 14.210 11.138 18.754 0.033  1.577  1.801  HA  2FM 13 
2FM HN1 1HN H 0 1 N N N 14.596 8.671  20.454 1.959  -0.603 1.918  HN1 2FM 14 
2FM HN2 2HN H 0 1 N N N 13.927 8.839  18.881 1.981  0.596  0.832  HN2 2FM 15 
2FM HB1 1HB H 0 1 N N N 12.487 11.770 20.462 -1.482 -0.201 0.972  HB1 2FM 16 
2FM HB2 2HB H 0 1 N N N 12.566 10.224 21.168 -0.133 -1.363 0.999  HB2 2FM 17 
2FM HG1 1HG H 0 1 N N N 11.913 9.142  18.855 1.106  0.039  -0.627 HG1 2FM 18 
2FM HG2 2HG H 0 1 N N N 11.840 10.670 18.153 -0.242 1.200  -0.653 HG2 2FM 19 
2FM HE  HE  H 0 1 N N N 7.938  9.889  18.711 -0.545 -0.593 -4.162 HE  2FM 20 
# 
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 
2FM O  C   SING N N 1  
2FM O  HO  SING N N 2  
2FM C  OXT DOUB N N 3  
2FM C  CA  SING N N 4  
2FM CA N   SING N N 5  
2FM CA CB  SING N N 6  
2FM CA HA  SING N N 7  
2FM N  HN1 SING N N 8  
2FM N  HN2 SING N N 9  
2FM CB CG  SING N N 10 
2FM CB HB1 SING N N 11 
2FM CB HB2 SING N N 12 
2FM CG SD  SING N N 13 
2FM CG HG1 SING N N 14 
2FM CG HG2 SING N N 15 
2FM SD CE  SING N N 16 
2FM CE FZ1 SING N N 17 
2FM CE FZ2 SING N N 18 
2FM CE HE  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 
2FM SMILES           ACDLabs              10.04 "FC(F)SCCC(C(=O)O)N"                                                                 
2FM InChI            InChI                1.02b "InChI=1/C5H9F2NO2S/c6-5(7)11-2-1-3(8)4(9)10/h3,5H,1-2,8H2,(H,9,10)/t3-/m0/s1/f/h9H" 
2FM InChIKey         InChI                1.02b YHBNXKYHZMAFED-PJVXUWSXDL                                                            
2FM SMILES_CANONICAL CACTVS               3.341 "N[C@@H](CCSC(F)F)C(O)=O"                                                            
2FM SMILES           CACTVS               3.341 "N[CH](CCSC(F)F)C(O)=O"                                                              
2FM SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "C(CSC(F)F)[C@@H](C(=O)O)N"                                                          
2FM SMILES           "OpenEye OEToolkits" 1.5.0 "C(CSC(F)F)C(C(=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 
2FM "SYSTEMATIC NAME" ACDLabs              10.04 difluoro-L-methionine                                  
2FM "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2S)-2-amino-4-(difluoromethylsulfanyl)butanoic acid" 
# 
