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 ##