data_4LE
# 
_chem_comp.id                                    4LE 
_chem_comp.name                                  "(2R)-2-chloro-2-(difluoromethoxy)-1,1,1-trifluoroethane" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C3 H2 Cl F5 O" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2015-04-10 
_chem_comp.pdbx_modified_date                    2015-09-11 
_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                        184.492 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     4LE 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   N 
_chem_comp.pdbx_ideal_coordinates_details        Corina 
_chem_comp.pdbx_ideal_coordinates_missing_flag   N 
_chem_comp.pdbx_model_coordinates_db_code        4Z90 
_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 
4LE C01 C1  C  0 1 N N N 0.923  94.532 19.271 1.623  0.278  -0.007 C01  4LE 1  
4LE C02 C2  C  0 1 N N R 1.417  94.484 20.664 0.139  0.094  -0.330 C02  4LE 2  
4LE O01 O1  O  0 1 N N N 2.582  95.234 20.654 -0.648 0.831  0.609  O01  4LE 3  
4LE C03 C3  C  0 1 N N N 3.698  94.416 20.452 -2.057 0.726  0.395  C03  4LE 4  
4LE F01 F1  F  0 1 N N N 1.472  93.507 18.635 1.880  -0.191 1.286  F01  4LE 5  
4LE F02 F2  F  0 1 N N N -0.399 94.442 19.266 2.393  -0.443 -0.926 F02  4LE 6  
4LE F03 F3  F  0 1 N N N 1.373  95.649 18.717 1.953  1.635  -0.085 F03  4LE 7  
4LE CL1 CL1 CL 0 0 N N N 1.852  92.830 20.892 -0.287 -1.655 -0.229 CL01 4LE 8  
4LE F04 F4  F  0 1 N N N 3.614  93.855 19.242 -2.373 1.212  -0.878 F04  4LE 9  
4LE F05 F5  F  0 1 N N N 4.801  95.153 20.522 -2.445 -0.614 0.493  F05  4LE 10 
4LE H1  H1  H  0 1 N N N 0.667  94.786 21.410 -0.062 0.460  -1.337 H1   4LE 11 
4LE H2  H2  H  0 1 N N N 3.716  93.636 21.227 -2.583 1.313  1.148  H2   4LE 12 
# 
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 
4LE F01 C01 SING N N 1  
4LE F03 C01 SING N N 2  
4LE F04 C03 SING N N 3  
4LE F02 C01 SING N N 4  
4LE C01 C02 SING N N 5  
4LE C03 F05 SING N N 6  
4LE C03 O01 SING N N 7  
4LE O01 C02 SING N N 8  
4LE C02 CL1 SING N N 9  
4LE C02 H1  SING N N 10 
4LE C03 H2  SING N N 11 
# 
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 
4LE SMILES           ACDLabs              12.01 "(1R)-1-chloro-2,2,2-trifluoroethyl difluoromethyl ether"  
4LE InChI            InChI                1.03  "InChI=1S/C3H2ClF5O/c4-1(3(7,8)9)10-2(5)6/h1-2H/t1-/m0/s1" 
4LE InChIKey         InChI                1.03  PIWKPBJCKXDKJR-SFOWXEAESA-N                                
4LE SMILES_CANONICAL CACTVS               3.385 "FC(F)O[C@H](Cl)C(F)(F)F"                                  
4LE SMILES           CACTVS               3.385 "FC(F)O[CH](Cl)C(F)(F)F"                                   
4LE SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "[C@@H](C(F)(F)F)(OC(F)F)Cl"                               
4LE SMILES           "OpenEye OEToolkits" 1.9.2 "C(C(F)(F)F)(OC(F)F)Cl"                                    
# 
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 
4LE "SYSTEMATIC NAME" ACDLabs              12.01 "(2R)-2-chloro-2-(difluoromethoxy)-1,1,1-trifluoroethane"                
4LE "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "(2R)-2-[bis(fluoranyl)methoxy]-2-chloranyl-1,1,1-tris(fluoranyl)ethane" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
4LE "Create component" 2015-04-10 RCSB 
4LE "Initial release"  2015-09-16 RCSB 
#