data_B7F
#

_chem_comp.id                                   B7F
_chem_comp.name                                 "2,2,3,3,4,4,4-heptafluorobutan-1-ol"
_chem_comp.type                                 non-polymer
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C4 H3 F7 O"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        ?
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2020-07-20
_chem_comp.pdbx_modified_date                   2020-07-31
_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                       200.055
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    B7F
_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       6XT2
_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
B7F  F7  F1  F  0  1  N  N  N  20.458   2.851  13.666   1.461  -0.358  -1.482  F7  B7F   1  
B7F  C4  C1  C  0  1  N  N  N  19.664   1.987  13.295   1.458   0.026  -0.136  C4  B7F   2  
B7F  F5  F2  F  0  1  N  N  N  18.587   2.567  13.642   1.823  -1.065   0.660  F5  B7F   3  
B7F  F6  F3  F  0  1  N  N  N  19.692   0.914  14.161   2.372   1.068   0.053  F6  B7F   4  
B7F  C3  C2  C  0  1  N  N  N  19.719   1.891  11.724   0.057   0.499   0.256  C3  B7F   5  
B7F  F3  F4  F  0  1  N  N  N  20.861   2.264  11.040   0.054   0.882   1.602  F3  B7F   6  
B7F  F4  F5  F  0  1  N  N  N  18.593   2.457  11.210  -0.308   1.589  -0.540  F4  B7F   7  
B7F  C2  C3  C  0  1  N  N  N  19.601   0.457  11.453  -0.942  -0.641   0.049  C2  B7F   8  
B7F  F1  F6  F  0  1  N  N  N  18.400   0.221  12.117  -0.940  -1.025  -1.296  F1  B7F   9  
B7F  F2  F7  F  0  1  N  N  N  20.709  -0.053  11.936  -0.578  -1.732   0.846  F2  B7F  10  
B7F  C1  C4  C  0  1  N  N  N  19.636   0.181   9.914  -2.344  -0.169   0.442  C1  B7F  11  
B7F  O1  O1  O  0  1  N  N  N  20.851   0.272   9.137  -2.716   0.945  -0.372  O1  B7F  12  
B7F  H1  H1  H  0  1  N  N  N  18.929   0.891   9.460  -3.056  -0.981   0.294  H1  B7F  13  
B7F  H2  H2  H  0  1  N  N  N  19.263  -0.845   9.779  -2.346   0.130   1.490  H2  B7F  14  
B7F  H3  H3  H  0  1  N  N  N  20.662   0.069   8.228  -3.595   1.298  -0.178  H3  B7F  15  
#   #
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
B7F  O1  C1  SING  N  N   1  
B7F  C1  C2  SING  N  N   2  
B7F  F3  C3  SING  N  N   3  
B7F  F4  C3  SING  N  N   4  
B7F  C2  C3  SING  N  N   5  
B7F  C2  F2  SING  N  N   6  
B7F  C2  F1  SING  N  N   7  
B7F  C3  C4  SING  N  N   8  
B7F  C4  F5  SING  N  N   9  
B7F  C4  F7  SING  N  N  10  
B7F  C4  F6  SING  N  N  11  
B7F  C1  H1  SING  N  N  12  
B7F  C1  H2  SING  N  N  13  
B7F  O1  H3  SING  N  N  14  
#   #
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
B7F  SMILES            ACDLabs               12.01  "FC(F)(F)C(F)(F)C(F)(F)CO"  
B7F  InChI             InChI                 1.03   "InChI=1S/C4H3F7O/c5-2(6,1-12)3(7,8)4(9,10)11/h12H,1H2"  
B7F  InChIKey          InChI                 1.03   WXJFKAZDSQLPBX-UHFFFAOYSA-N  
B7F  SMILES_CANONICAL  CACTVS                3.385  "OCC(F)(F)C(F)(F)C(F)(F)F"  
B7F  SMILES            CACTVS                3.385  "OCC(F)(F)C(F)(F)C(F)(F)F"  
B7F  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.7  "C(C(C(C(F)(F)F)(F)F)(F)F)O"  
B7F  SMILES            "OpenEye OEToolkits"  2.0.7  "C(C(C(C(F)(F)F)(F)F)(F)F)O"  
#   #
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
B7F  "SYSTEMATIC NAME"  ACDLabs               12.01  "2,2,3,3,4,4,4-heptafluorobutan-1-ol"  
B7F  "SYSTEMATIC NAME"  "OpenEye OEToolkits"  2.0.7  "2,2,3,3,4,4,4-heptakis(fluoranyl)butan-1-ol"  
#   #
loop_
_pdbx_chem_comp_audit.comp_id
_pdbx_chem_comp_audit.action_type
_pdbx_chem_comp_audit.date
_pdbx_chem_comp_audit.processing_site
B7F  "Create component"  2020-07-20  RCSB  
B7F  "Initial release"   2020-08-05  RCSB  
##
