data_R1E
#

_chem_comp.id                                   R1E
_chem_comp.name                                 "trans-4,4-difluorocyclopentane-1,2-diol"
_chem_comp.type                                 non-polymer
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C5 H8 F2 O2"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        "(1~{S},2~{S})-4,4-bis(fluoranyl)cyclopentane-1,2-diol"
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2020-08-25
_chem_comp.pdbx_modified_date                   2021-06-11
_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                       138.113
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    R1E
_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       7A6D
_chem_comp.pdbx_subcomponent_list               ?
_chem_comp.pdbx_processing_site                 PDBE
#   #
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
R1E  C   C1  C  0  1  N  N  S  21.771  32.998   -9.320  -1.108   0.668  -0.538  C   R1E   1  
R1E  O1  O1  O  0  1  N  N  N  22.455  32.665  -10.526  -1.364   1.876   0.180  O   R1E   2  
R1E  C1  C2  C  0  1  N  N  N  20.529  33.835   -9.639   0.338   0.667  -1.075  C1  R1E   3  
R1E  C2  C3  C  0  1  N  N  N  19.376  32.813   -9.726   1.140  -0.117  -0.007  C2  R1E   4  
R1E  C3  C4  C  0  1  N  N  N  19.989  31.413   -9.520   0.152  -1.234   0.410  C3  R1E   5  
R1E  C4  C5  C  0  1  N  N  S  21.198  31.753   -8.648  -1.227  -0.541   0.407  C4  R1E   6  
R1E  F2  F1  F  0  1  N  N  N  18.382  33.093   -8.817   2.302  -0.664  -0.562  F   R1E   7  
R1E  F1  F2  F  0  1  N  N  N  18.689  32.907  -10.912   1.449   0.704   1.083  F1  R1E   8  
R1E  O2  O2  O  0  1  N  N  N  20.783  32.057   -7.316  -2.226  -1.442  -0.074  O1  R1E   9  
R1E  H1  H1  H  0  1  N  N  N  22.423  33.541   -8.620  -1.813   0.567  -1.363  H1  R1E  10  
R1E  H2  H2  H  0  1  N  N  N  23.224  32.146  -10.321  -1.305   2.675  -0.361  H2  R1E  11  
R1E  H3  H3  H  0  1  N  N  N  20.653  34.362  -10.597   0.387   0.159  -2.038  H3  R1E  12  
R1E  H4  H4  H  0  1  N  N  N  20.339  34.566   -8.840   0.712   1.687  -1.164  H4  R1E  13  
R1E  H5  H5  H  0  1  N  N  N  19.292  30.739   -9.000   0.170  -2.050  -0.313  H5  R1E  14  
R1E  H6  H6  H  0  1  N  N  N  20.294  30.960  -10.475   0.391  -1.602   1.408  H6  R1E  15  
R1E  H7  H7  H  0  1  N  N  N  21.930  30.933   -8.672  -1.479  -0.206   1.413  H7  R1E  16  
R1E  H8  H8  H  0  1  N  N  N  21.544  32.266   -6.787  -2.348  -2.226   0.479  H8  R1E  17  
#   #
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
R1E  F1  C2  SING  N  N   1  
R1E  O1  C   SING  N  N   2  
R1E  C2  C1  SING  N  N   3  
R1E  C2  C3  SING  N  N   4  
R1E  C2  F2  SING  N  N   5  
R1E  C1  C   SING  N  N   6  
R1E  C3  C4  SING  N  N   7  
R1E  C   C4  SING  N  N   8  
R1E  C4  O2  SING  N  N   9  
R1E  C   H1  SING  N  N  10  
R1E  O1  H2  SING  N  N  11  
R1E  C1  H3  SING  N  N  12  
R1E  C1  H4  SING  N  N  13  
R1E  C3  H5  SING  N  N  14  
R1E  C3  H6  SING  N  N  15  
R1E  C4  H7  SING  N  N  16  
R1E  O2  H8  SING  N  N  17  
#   #
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
R1E  InChI             InChI                 1.03   "InChI=1S/C5H8F2O2/c6-5(7)1-3(8)4(9)2-5/h3-4,8-9H,1-2H2/t3-,4-/m0/s1"  
R1E  InChIKey          InChI                 1.03   RQJNPJXCMOLSSC-IMJSIDKUSA-N  
R1E  SMILES_CANONICAL  CACTVS                3.385  "O[C@H]1CC(F)(F)C[C@@H]1O"  
R1E  SMILES            CACTVS                3.385  "O[CH]1CC(F)(F)C[CH]1O"  
R1E  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.7  "C1[C@@H]([C@H](CC1(F)F)O)O"  
R1E  SMILES            "OpenEye OEToolkits"  2.0.7  "C1C(C(CC1(F)F)O)O"  
#
_pdbx_chem_comp_identifier.comp_id          R1E
_pdbx_chem_comp_identifier.type             "SYSTEMATIC NAME"
_pdbx_chem_comp_identifier.program          "OpenEye OEToolkits"
_pdbx_chem_comp_identifier.program_version  2.0.7
_pdbx_chem_comp_identifier.identifier       "(1~{S},2~{S})-4,4-bis(fluoranyl)cyclopentane-1,2-diol"
#
_pdbx_chem_comp_synonyms.ordinal     1
_pdbx_chem_comp_synonyms.comp_id     R1E
_pdbx_chem_comp_synonyms.name        "(1~{S},2~{S})-4,4-bis(fluoranyl)cyclopentane-1,2-diol"
_pdbx_chem_comp_synonyms.provenance  PDB
_pdbx_chem_comp_synonyms.type        ?
#   #
loop_
_pdbx_chem_comp_audit.comp_id
_pdbx_chem_comp_audit.action_type
_pdbx_chem_comp_audit.date
_pdbx_chem_comp_audit.processing_site
R1E  "Create component"  2020-08-25  PDBE  
R1E  "Modify synonyms"   2021-03-13  RCSB  
R1E  "Initial release"   2021-06-16  RCSB  
##
