data_EJN
#

_chem_comp.id                                   EJN
_chem_comp.name                                 "(2~{R},3~{S},4~{S},5~{S},6~{R})-2-(hydroxymethyl)-6-[4-[2,3,4,5,6-pentakis(fluoranyl)phenyl]phenoxy]oxane-3,4,5-triol"
_chem_comp.type                                 NON-POLYMER
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C18 H15 F5 O6"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        ?
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2018-03-23
_chem_comp.pdbx_modified_date                   2019-03-15
_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                       422.300
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    EJN
_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       6G2S
_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
EJN  O3   O1   O  0  1  N  N  N  53.526  -5.152  -6.016   6.713   1.316  -0.619  O3   EJN   1  
EJN  C4   C1   C  0  1  N  N  S  53.343  -3.445  -4.307   5.368  -0.680  -0.370  C4   EJN   2  
EJN  C5   C2   C  0  1  N  N  R  54.147  -2.419  -3.512   3.929  -1.168  -0.186  C5   EJN   3  
EJN  O4   O2   O  0  1  N  N  N  52.290  -2.782  -4.995   5.929  -1.277  -1.541  O4   EJN   4  
EJN  C6   C3   C  0  1  N  N  N  53.352  -1.771  -2.402   3.926  -2.683   0.026  C6   EJN   5  
EJN  O5   O3   O  0  1  N  N  N  55.280  -3.055  -2.894   3.352  -0.526   0.953  O5   EJN   6  
EJN  O6   O4   O  0  1  N  N  N  52.781  -2.736  -1.527   2.578  -3.154   0.081  O6   EJN   7  
EJN  C1   C4   C  0  1  N  N  R  56.167  -3.682  -3.808   3.281   0.897   0.848  C1   EJN   8  
EJN  C2   C5   C  0  1  N  N  S  55.433  -4.772  -4.578   4.694   1.468   0.706  C2   EJN   9  
EJN  C3   C6   C  0  1  N  N  S  54.248  -4.155  -5.302   5.367   0.844  -0.521  C3   EJN  10  
EJN  CAA  C7   C  0  1  Y  N  N  57.108  -1.536  -4.335   1.171   1.005  -0.242  CAA  EJN  11  
EJN  CAB  C8   C  0  1  Y  N  N  57.372  -1.273  -3.001   0.360   1.326  -1.322  CAB  EJN  12  
EJN  CAC  C9   C  0  1  Y  N  N  57.823  -0.022  -2.625  -0.994   1.071  -1.270  CAC  EJN  13  
EJN  CAD  C10  C  0  1  Y  N  N  58.026   0.986  -3.564  -1.549   0.490  -0.130  CAD  EJN  14  
EJN  CAE  C11  C  0  1  Y  N  N  57.759   0.699  -4.900  -0.732   0.169   0.953  CAE  EJN  15  
EJN  CAF  C12  C  0  1  Y  N  N  57.305  -0.549  -5.288   0.621   0.426   0.894  CAF  EJN  16  
EJN  CAG  C13  C  0  1  Y  N  N  58.524   2.329  -3.146  -3.005   0.214  -0.071  CAG  EJN  17  
EJN  CAH  C14  C  0  1  Y  N  N  59.689   2.471  -2.405  -3.466  -1.100   0.004  CAH  EJN  18  
EJN  CAI  C15  C  0  1  Y  N  N  60.110   3.692  -1.928  -4.826  -1.352   0.059  CAI  EJN  19  
EJN  CAJ  C16  C  0  1  Y  N  N  59.372   4.818  -2.195  -5.729  -0.301   0.041  CAJ  EJN  20  
EJN  CAK  C17  C  0  1  Y  N  N  58.222   4.724  -2.945  -5.276   1.008  -0.033  CAK  EJN  21  
EJN  CAL  C18  C  0  1  Y  N  N  57.818   3.492  -3.411  -3.918   1.270  -0.082  CAL  EJN  22  
EJN  FAH  F1   F  0  1  N  N  N  60.447   1.392  -2.149  -2.587  -2.126   0.021  FAH  EJN  23  
EJN  FAI  F2   F  0  1  N  N  N  61.238   3.773  -1.199  -5.273  -2.625   0.131  FAI  EJN  24  
EJN  FAJ  F3   F  0  1  N  N  N  59.765   6.014  -1.713  -7.056  -0.551   0.095  FAJ  EJN  25  
EJN  FAK  F4   F  0  1  N  N  N  57.496   5.820  -3.212  -6.161   2.028  -0.051  FAK  EJN  26  
EJN  FAL  F5   F  0  1  N  N  N  56.698   3.434  -4.156  -3.477   2.545  -0.148  FAL  EJN  27  
EJN  O1   O5   O  0  1  N  N  N  56.624  -2.752  -4.766   2.506   1.252  -0.299  O1   EJN  28  
EJN  O2   O6   O  0  1  N  N  N  54.991  -5.787  -3.684   5.454   1.158   1.876  O2   EJN  29  
EJN  H32  H1   H  0  1  N  N  N  52.789  -4.751  -6.463   6.788   2.276  -0.710  H32  EJN  30  
EJN  H41  H2   H  0  1  N  N  N  52.931  -4.189  -3.609   5.961  -0.959   0.501  H41  EJN  31  
EJN  H5   H3   H  0  1  N  N  N  54.493  -1.635  -4.202   3.346  -0.924  -1.074  H5   EJN  32  
EJN  H42  H4   H  0  1  N  N  N  51.729  -2.341  -4.367   6.842  -1.012  -1.719  H42  EJN  33  
EJN  H61  H5   H  0  1  N  N  N  54.019  -1.116  -1.822   4.447  -3.166  -0.801  H61  EJN  34  
EJN  H62  H6   H  0  1  N  N  N  52.544  -1.171  -2.846   4.433  -2.920   0.961  H62  EJN  35  
EJN  H63  H7   H  0  1  N  N  N  52.290  -2.294  -0.844   2.501  -4.109   0.213  H63  EJN  36  
EJN  H1   H8   H  0  1  N  N  N  57.015  -4.132  -3.272   2.813   1.305   1.744  H1   EJN  37  
EJN  H21  H9   H  0  1  N  N  N  56.119  -5.199  -5.324   4.640   2.549   0.583  H21  EJN  38  
EJN  H31  H10  H  0  1  N  N  N  54.632  -3.405  -6.010   4.817   1.123  -1.419  H31  EJN  39  
EJN  HAB  H11  H  0  1  N  N  N  57.226  -2.043  -2.258   0.791   1.776  -2.204  HAB  EJN  40  
EJN  HAC  H12  H  0  1  N  N  N  58.022   0.178  -1.582  -1.624   1.321  -2.110  HAC  EJN  41  
EJN  HAE  H13  H  0  1  N  N  N  57.909   1.464  -5.647  -1.159  -0.282   1.837  HAE  EJN  42  
EJN  HAF  H14  H  0  1  N  N  N  57.105  -0.753  -6.329   1.255   0.177   1.733  HAF  EJN  43  
EJN  H22  H15  H  0  1  N  N  N  55.740  -6.165  -3.238   5.082   1.518   2.693  H22  EJN  44  
#   #
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
EJN  O3   C3   SING  N  N   1  
EJN  C3   C2   SING  N  N   2  
EJN  C3   C4   SING  N  N   3  
EJN  CAF  CAE  DOUB  Y  N   4  
EJN  CAF  CAA  SING  Y  N   5  
EJN  O4   C4   SING  N  N   6  
EJN  CAE  CAD  SING  Y  N   7  
EJN  O1   CAA  SING  N  N   8  
EJN  O1   C1   SING  N  N   9  
EJN  C2   C1   SING  N  N  10  
EJN  C2   O2   SING  N  N  11  
EJN  CAA  CAB  DOUB  Y  N  12  
EJN  C4   C5   SING  N  N  13  
EJN  FAL  CAL  SING  N  N  14  
EJN  C1   O5   SING  N  N  15  
EJN  CAD  CAG  SING  N  N  16  
EJN  CAD  CAC  DOUB  Y  N  17  
EJN  C5   O5   SING  N  N  18  
EJN  C5   C6   SING  N  N  19  
EJN  CAL  CAG  DOUB  Y  N  20  
EJN  CAL  CAK  SING  Y  N  21  
EJN  FAK  CAK  SING  N  N  22  
EJN  CAG  CAH  SING  Y  N  23  
EJN  CAB  CAC  SING  Y  N  24  
EJN  CAK  CAJ  DOUB  Y  N  25  
EJN  CAH  FAH  SING  N  N  26  
EJN  CAH  CAI  DOUB  Y  N  27  
EJN  C6   O6   SING  N  N  28  
EJN  CAJ  CAI  SING  Y  N  29  
EJN  CAJ  FAJ  SING  N  N  30  
EJN  CAI  FAI  SING  N  N  31  
EJN  O3   H32  SING  N  N  32  
EJN  C4   H41  SING  N  N  33  
EJN  C5   H5   SING  N  N  34  
EJN  O4   H42  SING  N  N  35  
EJN  C6   H61  SING  N  N  36  
EJN  C6   H62  SING  N  N  37  
EJN  O6   H63  SING  N  N  38  
EJN  C1   H1   SING  N  N  39  
EJN  C2   H21  SING  N  N  40  
EJN  C3   H31  SING  N  N  41  
EJN  CAB  HAB  SING  N  N  42  
EJN  CAC  HAC  SING  N  N  43  
EJN  CAE  HAE  SING  N  N  44  
EJN  CAF  HAF  SING  N  N  45  
EJN  O2   H22  SING  N  N  46  
#   #
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
EJN  InChI             InChI                 1.03   "InChI=1S/C18H15F5O6/c19-10-9(11(20)13(22)14(23)12(10)21)6-1-3-7(4-2-6)28-18-17(27)16(26)15(25)8(5-24)29-18/h1-4,8,15-18,24-27H,5H2/t8-,15-,16+,17+,18+/m1/s1"  
EJN  InChIKey          InChI                 1.03   WCSHODXKNWBNJL-VYMSMKAZSA-N  
EJN  SMILES_CANONICAL  CACTVS                3.385  "OC[C@H]1O[C@H](Oc2ccc(cc2)c3c(F)c(F)c(F)c(F)c3F)[C@@H](O)[C@@H](O)[C@@H]1O"  
EJN  SMILES            CACTVS                3.385  "OC[CH]1O[CH](Oc2ccc(cc2)c3c(F)c(F)c(F)c(F)c3F)[CH](O)[CH](O)[CH]1O"  
EJN  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.6  "c1cc(ccc1c2c(c(c(c(c2F)F)F)F)F)O[C@@H]3[C@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O"  
EJN  SMILES            "OpenEye OEToolkits"  2.0.6  "c1cc(ccc1c2c(c(c(c(c2F)F)F)F)F)OC3C(C(C(C(O3)CO)O)O)O"  
#
_pdbx_chem_comp_identifier.comp_id          EJN
_pdbx_chem_comp_identifier.type             "SYSTEMATIC NAME"
_pdbx_chem_comp_identifier.program          "OpenEye OEToolkits"
_pdbx_chem_comp_identifier.program_version  2.0.6
_pdbx_chem_comp_identifier.identifier       "(2~{R},3~{S},4~{S},5~{S},6~{R})-2-(hydroxymethyl)-6-[4-[2,3,4,5,6-pentakis(fluoranyl)phenyl]phenoxy]oxane-3,4,5-triol"
#   #
loop_
_pdbx_chem_comp_audit.comp_id
_pdbx_chem_comp_audit.action_type
_pdbx_chem_comp_audit.date
_pdbx_chem_comp_audit.processing_site
EJN  "Create component"  2018-03-23  RCSB  
EJN  "Initial release"   2019-03-20  RCSB  
##
