data_ICF
#

_chem_comp.id                                   ICF
_chem_comp.name                                 "1-CHLORO-2,2,2-TRIFLUOROETHYL DIFLUOROMETHYL ETHER"
_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                        ISOFLURANE
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2004-11-19
_chem_comp.pdbx_modified_date                   2020-06-17
_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                    ICF
_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       1XZ3
_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
ICF  FAC   FAC   F   0  1  N  N  N  38.001   0.385  33.942  -0.493  -0.984  -2.305  FAC   ICF   1  
ICF  CAJ   CAJ   C   0  1  N  N  N  36.903   0.932  34.441   0.237  -0.017  -1.606  CAJ   ICF   2  
ICF  FAD   FAD   F   0  1  N  N  N  36.146   1.399  33.445  -0.277   1.252  -1.890  FAD   ICF   3  
ICF  FAE   FAE   F   0  1  N  N  N  37.262   1.910  35.253   1.579  -0.075  -1.997  FAE   ICF   4  
ICF  CAI   CAI   C   0  1  N  N  S  36.143  -0.095  35.276   0.131  -0.286  -0.103  CAI   ICF   5  
ICF  CLAF  CLAF  CL  0  0  N  N  N  36.286  -1.721  34.502  -1.598  -0.211   0.399  CLAF  ICF   6  
ICF  OAG   OAG   O   0  1  N  N  N  34.761   0.264  35.374   0.878   0.701   0.610  OAG   ICF   7  
ICF  CAH   CAH   C   0  1  N  N  N  34.412   0.127  36.754   0.741   0.397   1.999  CAH   ICF   8  
ICF  FAB   FAB   F   0  1  N  N  N  34.860   1.209  37.427  -0.610   0.444   2.356  FAB   ICF   9  
ICF  FAA   FAA   F   0  1  N  N  N  33.072  -0.006  36.878   1.245  -0.883   2.249  FAA   ICF  10  
ICF  HAI   HAI   H   0  1  N  N  N  36.582  -0.122  36.301   0.532  -1.275   0.117  HAI   ICF  11  
ICF  HAH   HAH   H   0  1  N  N  N  34.887  -0.786  37.183   1.297   1.127   2.587  HAH   ICF  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
ICF  FAC  CAJ   SING  N  N   1  
ICF  CAJ  FAD   SING  N  N   2  
ICF  CAJ  FAE   SING  N  N   3  
ICF  CAJ  CAI   SING  N  N   4  
ICF  CAI  CLAF  SING  N  N   5  
ICF  CAI  OAG   SING  N  N   6  
ICF  CAI  HAI   SING  N  N   7  
ICF  OAG  CAH   SING  N  N   8  
ICF  CAH  FAB   SING  N  N   9  
ICF  CAH  FAA   SING  N  N  10  
ICF  CAH  HAH   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
ICF  SMILES            ACDLabs               10.04  "(2S)-2-chloro-2-(difluoromethoxy)-1,1,1-trifluoroethane"  
ICF  SMILES_CANONICAL  CACTVS                3.341  "FC(F)O[C@@H](Cl)C(F)(F)F"  
ICF  SMILES            CACTVS                3.341  "FC(F)O[CH](Cl)C(F)(F)F"  
ICF  SMILES_CANONICAL  "OpenEye OEToolkits"  1.5.0  "[C@H](C(F)(F)F)(OC(F)F)Cl"  
ICF  SMILES            "OpenEye OEToolkits"  1.5.0  "C(C(F)(F)F)(OC(F)F)Cl"  
ICF  InChI             InChI                 1.03   "InChI=1S/C3H2ClF5O/c4-1(3(7,8)9)10-2(5)6/h1-2H/t1-/m1/s1"  
ICF  InChIKey          InChI                 1.03   PIWKPBJCKXDKJR-PVQJCKRUSA-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
ICF  "SYSTEMATIC NAME"  ACDLabs               10.04  "(1S)-1-chloro-2,2,2-trifluoroethyl difluoromethyl ether"  
ICF  "SYSTEMATIC NAME"  "OpenEye OEToolkits"  1.5.0  "(2S)-2-chloro-2-(difluoromethoxy)-1,1,1-trifluoro-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
ICF  "Create component"   2004-11-19  RCSB  
ICF  "Modify descriptor"  2011-06-04  RCSB  
ICF  "Modify synonyms"    2020-06-05  PDBE  
#
_pdbx_chem_comp_synonyms.ordinal     1
_pdbx_chem_comp_synonyms.comp_id     ICF
_pdbx_chem_comp_synonyms.name        ISOFLURANE
_pdbx_chem_comp_synonyms.provenance  ?
_pdbx_chem_comp_synonyms.type        ?
##