data_CFT
# 
_chem_comp.id                                    CFT 
_chem_comp.name                                  TRIFLUOROMETHANE 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C H F3" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2003-01-31 
_chem_comp.pdbx_modified_date                    2024-09-27 
_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                        70.014 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     CFT 
_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        1NJT 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  RCSB 
_chem_comp.pdbx_pcm                              N 
# 
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.pdbx_backbone_atom_flag 
_chem_comp_atom.pdbx_n_terminal_atom_flag 
_chem_comp_atom.pdbx_c_terminal_atom_flag 
_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 
CFT C1  C1  C 0 1 N N N N N N 44.134 10.418 -8.414 0.000  0.000  0.364  C1  CFT 1 
CFT FB1 FB1 F 0 1 N N N N N N 44.463 9.517  -7.515 1.156  0.636  -0.102 FB1 CFT 2 
CFT FB2 FB2 F 0 1 N N N N N N 43.050 11.002 -7.951 -1.128 0.683  -0.102 FB2 CFT 3 
CFT FB3 FB3 F 0 1 N N N N N N 43.733 9.742  -9.449 -0.027 -1.319 -0.102 FB3 CFT 4 
CFT H1  H1  H 0 1 N N N N N N 44.961 11.132 -8.638 0.000  0.000  1.454  H1  CFT 5 
# 
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 
CFT C1 FB1 SING N N 1 
CFT C1 FB2 SING N N 2 
CFT C1 FB3 SING N N 3 
CFT C1 H1  SING N N 4 
# 
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 
CFT SMILES           ACDLabs              10.04 "FC(F)F"                     
CFT SMILES_CANONICAL CACTVS               3.341 "FC(F)F"                     
CFT SMILES           CACTVS               3.341 "FC(F)F"                     
CFT SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "C(F)(F)F"                   
CFT SMILES           "OpenEye OEToolkits" 1.5.0 "C(F)(F)F"                   
CFT InChI            InChI                1.03  "InChI=1S/CHF3/c2-1(3)4/h1H" 
CFT InChIKey         InChI                1.03  XPDWGBQVDMORPB-UHFFFAOYSA-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 
CFT "SYSTEMATIC NAME" ACDLabs              10.04 trifluoromethane 
CFT "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 trifluoromethane 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
CFT "Create component"  2003-01-31 RCSB 
CFT "Modify descriptor" 2011-06-04 RCSB 
CFT "Modify PCM"        2024-09-27 PDBE 
# 
