data_6E1 # _chem_comp.id 6E1 _chem_comp.name "3-deoxy-3-[(2,3,5,6-tetrafluoro-4-methoxybenzene-1-carbonyl)amino]-beta-D-galactopyranosyl 3-deoxy-3-[(2,3,5,6-tetrafluoro-4-methoxybenzene-1-carbonyl)amino]-1-thio-beta-D-galactopyranoside" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C28 H28 F8 N2 O12 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2016-03-18 _chem_comp.pdbx_modified_date 2017-03-24 _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 768.580 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 6E1 _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 5IUQ _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site EBI # 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 6E1 C4A C1 C 0 1 Y N N -11.987 9.949 -1.030 -9.444 -0.682 -0.047 C4A 6E1 1 6E1 F45 F1 F 0 1 N N N -27.631 6.675 2.902 8.326 1.400 0.176 F45 6E1 2 6E1 C5F C2 C 0 1 Y N N -28.181 7.892 2.926 8.280 0.050 0.168 C5F 6E1 3 6E1 C6F C3 C 0 1 Y N N -29.051 8.121 4.012 9.443 -0.682 0.036 C6F 6E1 4 6E1 F49 F2 F 0 1 N N N -29.351 7.159 4.803 10.629 -0.046 -0.086 F49 6E1 5 6E1 C1G C4 C 0 1 Y N N -29.670 9.329 4.063 9.397 -2.071 0.027 C1G 6E1 6 6E1 O48 O1 O 0 1 N N N -30.548 9.669 5.108 10.545 -2.786 -0.104 O48 6E1 7 6E1 C49 C5 C 0 1 N N N -31.452 8.715 5.657 11.230 -3.139 1.100 C49 6E1 8 6E1 C2F C6 C 0 1 Y N N -29.367 10.325 3.178 8.180 -2.732 0.153 C2F 6E1 9 6E1 F47 F3 F 0 1 N N N -29.980 11.564 3.294 8.142 -4.082 0.145 F47 6E1 10 6E1 C3F C7 C 0 1 Y N N -28.486 10.124 2.137 7.010 -2.010 0.286 C3F 6E1 11 6E1 F46 F4 F 0 1 N N N -28.174 11.116 1.257 5.828 -2.654 0.408 F46 6E1 12 6E1 C4F C8 C 0 1 Y N N -27.860 8.877 2.035 7.052 -0.610 0.300 C4F 6E1 13 6E1 C1F C9 C 0 1 N N N -26.866 8.642 0.932 5.807 0.165 0.442 C1F 6E1 14 6E1 O1G O2 O 0 1 N N N -26.951 7.546 0.284 5.404 0.471 1.548 O1G 6E1 15 6E1 N1E N1 N 0 1 N N N -25.963 9.642 0.657 5.115 0.535 -0.654 N1E 6E1 16 6E1 C4D C10 C 0 1 N N S -24.933 9.469 -0.374 3.877 1.305 -0.513 C4D 6E1 17 6E1 C3D C11 C 0 1 N N R -23.620 10.054 -0.020 2.703 0.350 -0.275 C3D 6E1 18 6E1 O1 O3 O 0 1 N N N -23.214 9.350 1.160 2.897 -0.347 0.957 O1 6E1 19 6E1 C5D C12 C 0 1 N N R -25.438 10.024 -1.658 3.621 2.102 -1.796 C5D 6E1 20 6E1 O2D O4 O 0 1 N N N -25.683 11.463 -1.475 3.568 1.210 -2.910 O2D 6E1 21 6E1 C1D C13 C 0 1 N N R -24.382 9.830 -2.643 2.286 2.842 -1.669 C1D 6E1 22 6E1 C1E C14 C 0 1 N N N -24.924 10.478 -3.964 1.994 3.593 -2.970 C1E 6E1 23 6E1 O1F O5 O 0 1 N N N -23.967 10.352 -5.009 0.808 4.375 -2.812 O1F 6E1 24 6E1 O1D O6 O 0 1 N N N -23.129 10.495 -2.326 1.242 1.899 -1.418 O1D 6E1 25 6E1 C2D C15 C 0 1 N N S -22.485 9.833 -1.087 1.404 1.158 -0.207 C2D 6E1 26 6E1 S1C S1 S 0 1 N N N -21.096 10.417 -0.877 0.000 0.029 0.003 S1C 6E1 27 6E1 C1C C16 C 0 1 N N S -20.041 9.082 -1.436 -1.404 1.158 0.212 C1C 6E1 28 6E1 C2C C17 C 0 1 N N R -18.646 9.444 -1.239 -2.703 0.351 0.279 C2C 6E1 29 6E1 O01 O7 O 0 1 N N N -18.290 10.524 -2.099 -2.895 -0.348 -0.952 O01 6E1 30 6E1 O5C O8 O 0 1 N N N -20.496 7.851 -0.744 -1.243 1.901 1.422 O5C 6E1 31 6E1 C5C C18 C 0 1 N N R -19.695 6.679 -1.141 -2.287 2.844 1.672 C5C 6E1 32 6E1 C6C C19 C 0 1 N N N -20.297 5.526 -0.407 -1.995 3.595 2.972 C6C 6E1 33 6E1 O83 O9 O 0 1 N N N -21.655 5.347 -0.685 -0.810 4.378 2.815 O83 6E1 34 6E1 C4C C20 C 0 1 N N R -18.264 6.947 -0.852 -3.621 2.104 1.798 C4C 6E1 35 6E1 O4C O10 O 0 1 N N N -18.088 7.131 0.547 -3.569 1.212 2.913 O4C 6E1 36 6E1 C3C C21 C 0 1 N N S -17.784 8.223 -1.520 -3.877 1.306 0.516 C3C 6E1 37 6E1 NA N2 N 0 1 N N N -16.518 8.558 -1.011 -5.115 0.535 0.657 NA 6E1 38 6E1 C1A C22 C 0 1 N N N -15.347 8.207 -1.623 -5.806 0.164 -0.439 C1A 6E1 39 6E1 OA O11 O 0 1 N N N -15.341 7.603 -2.696 -5.403 0.470 -1.545 OA 6E1 40 6E1 C2A C23 C 0 1 Y N N -14.059 8.718 -0.871 -7.051 -0.610 -0.298 C2A 6E1 41 6E1 C3A C24 C 0 1 Y N N -13.158 9.392 -1.636 -8.280 0.050 -0.179 C3A 6E1 42 6E1 F50 F5 F 0 1 N N N -13.386 9.549 -2.942 -8.327 1.400 -0.193 F50 6E1 43 6E1 F51 F6 F 0 1 N N N -11.135 10.601 -1.808 -10.632 -0.046 0.063 F51 6E1 44 6E1 C5A C25 C 0 1 Y N N -11.781 9.722 0.313 -9.397 -2.071 -0.031 C5A 6E1 45 6E1 O54 O12 O 0 1 N N N -10.701 10.238 0.980 -10.545 -2.786 0.099 O54 6E1 46 6E1 C55 C26 C 0 1 N N N -9.997 9.390 1.811 -11.226 -3.145 -1.105 C55 6E1 47 6E1 C6A C27 C 0 1 Y N N -12.723 8.988 1.079 -8.180 -2.732 -0.150 C6A 6E1 48 6E1 F53 F7 F 0 1 N N N -12.561 8.812 2.372 -8.141 -4.082 -0.135 F53 6E1 49 6E1 C7A C28 C 0 1 Y N N -13.857 8.503 0.508 -7.010 -2.010 -0.282 C7A 6E1 50 6E1 F52 F8 F 0 1 N N N -14.779 7.814 1.227 -5.827 -2.654 -0.396 F52 6E1 51 6E1 H1 H1 H 0 1 N N N -32.042 9.186 6.457 10.576 -3.747 1.725 H1 6E1 52 6E1 H2 H2 H 0 1 N N N -32.128 8.354 4.868 12.127 -3.706 0.854 H2 6E1 53 6E1 H3 H3 H 0 1 N N N -30.885 7.868 6.070 11.508 -2.234 1.639 H3 6E1 54 6E1 H4 H4 H 0 1 N N N -26.009 10.501 1.168 5.436 0.291 -1.536 H4 6E1 55 6E1 H5 H5 H 0 1 N N N -24.785 8.389 -0.519 3.967 1.989 0.331 H5 6E1 56 6E1 H6 H6 H 0 1 N N N -23.722 11.131 0.178 2.645 -0.367 -1.094 H6 6E1 57 6E1 H7 H7 H 0 1 N N N -23.874 9.456 1.835 2.189 -0.970 1.172 H7 6E1 58 6E1 H8 H8 H 0 1 N N N -26.360 9.508 -1.964 4.425 2.823 -1.944 H8 6E1 59 6E1 H9 H9 H 0 1 N N N -26.372 11.588 -0.833 3.408 1.647 -3.757 H9 6E1 60 6E1 H10 H10 H 0 1 N N N -24.213 8.757 -2.817 2.341 3.552 -0.844 H10 6E1 61 6E1 H11 H11 H 0 1 N N N -25.129 11.544 -3.787 2.832 4.248 -3.208 H11 6E1 62 6E1 H12 H12 H 0 1 N N N -25.854 9.971 -4.261 1.852 2.876 -3.779 H12 6E1 63 6E1 H13 H13 H 0 1 N N N -24.309 10.749 -5.802 0.562 4.879 -3.600 H13 6E1 64 6E1 H14 H14 H 0 1 N N N -22.393 8.753 -1.274 1.447 1.846 0.637 H14 6E1 65 6E1 H15 H15 H 0 1 N N N -20.241 8.979 -2.513 -1.446 1.845 -0.633 H15 6E1 66 6E1 H16 H16 H 0 1 N N N -18.494 9.741 -0.191 -2.645 -0.365 1.099 H16 6E1 67 6E1 H17 H17 H 0 1 N N N -18.839 11.276 -1.908 -2.185 -0.968 -1.167 H17 6E1 68 6E1 H18 H18 H 0 1 N N N -19.815 6.512 -2.222 -2.341 3.553 0.846 H18 6E1 69 6E1 H19 H19 H 0 1 N N N -19.758 4.610 -0.691 -2.834 4.250 3.210 H19 6E1 70 6E1 H20 H20 H 0 1 N N N -20.181 5.700 0.673 -1.853 2.879 3.782 H20 6E1 71 6E1 H21 H21 H 0 1 N N N -21.984 4.604 -0.193 -0.565 4.883 3.602 H21 6E1 72 6E1 H22 H22 H 0 1 N N N -17.653 6.104 -1.208 -4.425 2.825 1.946 H22 6E1 73 6E1 H23 H23 H 0 1 N N N -18.377 6.352 1.008 -3.405 1.650 3.760 H23 6E1 74 6E1 H24 H24 H 0 1 N N N -17.735 8.062 -2.607 -3.967 1.989 -0.329 H24 6E1 75 6E1 H25 H25 H 0 1 N N N -16.471 9.079 -0.159 -5.437 0.292 1.539 H25 6E1 76 6E1 H26 H26 H 0 1 N N N -9.164 9.939 2.275 -10.569 -3.756 -1.725 H26 6E1 77 6E1 H27 H27 H 0 1 N N N -10.666 9.007 2.596 -12.124 -3.711 -0.860 H27 6E1 78 6E1 H28 H28 H 0 1 N N N -9.600 8.548 1.225 -11.503 -2.242 -1.649 H28 6E1 79 # 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 6E1 O1F C1E SING N N 1 6E1 C1E C1D SING N N 2 6E1 F50 C3A SING N N 3 6E1 OA C1A DOUB N N 4 6E1 C1D O1D SING N N 5 6E1 C1D C5D SING N N 6 6E1 O1D C2D SING N N 7 6E1 O01 C2C SING N N 8 6E1 F51 C4A SING N N 9 6E1 C5D O2D SING N N 10 6E1 C5D C4D SING N N 11 6E1 C3A C4A DOUB Y N 12 6E1 C3A C2A SING Y N 13 6E1 C1A NA SING N N 14 6E1 C1A C2A SING N N 15 6E1 C3C C2C SING N N 16 6E1 C3C NA SING N N 17 6E1 C3C C4C SING N N 18 6E1 C1C C2C SING N N 19 6E1 C1C S1C SING N N 20 6E1 C1C O5C SING N N 21 6E1 C5C C4C SING N N 22 6E1 C5C O5C SING N N 23 6E1 C5C C6C SING N N 24 6E1 C2D S1C SING N N 25 6E1 C2D C3D SING N N 26 6E1 C4A C5A SING Y N 27 6E1 C2A C7A DOUB Y N 28 6E1 C4C O4C SING N N 29 6E1 O83 C6C SING N N 30 6E1 C4D C3D SING N N 31 6E1 C4D N1E SING N N 32 6E1 C3D O1 SING N N 33 6E1 O1G C1F DOUB N N 34 6E1 C5A O54 SING N N 35 6E1 C5A C6A DOUB Y N 36 6E1 C7A C6A SING Y N 37 6E1 C7A F52 SING N N 38 6E1 N1E C1F SING N N 39 6E1 C1F C4F SING N N 40 6E1 O54 C55 SING N N 41 6E1 C6A F53 SING N N 42 6E1 F46 C3F SING N N 43 6E1 C4F C3F DOUB Y N 44 6E1 C4F C5F SING Y N 45 6E1 C3F C2F SING Y N 46 6E1 F45 C5F SING N N 47 6E1 C5F C6F DOUB Y N 48 6E1 C2F F47 SING N N 49 6E1 C2F C1G DOUB Y N 50 6E1 C6F C1G SING Y N 51 6E1 C6F F49 SING N N 52 6E1 C1G O48 SING N N 53 6E1 O48 C49 SING N N 54 6E1 C49 H1 SING N N 55 6E1 C49 H2 SING N N 56 6E1 C49 H3 SING N N 57 6E1 N1E H4 SING N N 58 6E1 C4D H5 SING N N 59 6E1 C3D H6 SING N N 60 6E1 O1 H7 SING N N 61 6E1 C5D H8 SING N N 62 6E1 O2D H9 SING N N 63 6E1 C1D H10 SING N N 64 6E1 C1E H11 SING N N 65 6E1 C1E H12 SING N N 66 6E1 O1F H13 SING N N 67 6E1 C2D H14 SING N N 68 6E1 C1C H15 SING N N 69 6E1 C2C H16 SING N N 70 6E1 O01 H17 SING N N 71 6E1 C5C H18 SING N N 72 6E1 C6C H19 SING N N 73 6E1 C6C H20 SING N N 74 6E1 O83 H21 SING N N 75 6E1 C4C H22 SING N N 76 6E1 O4C H23 SING N N 77 6E1 C3C H24 SING N N 78 6E1 NA H25 SING N N 79 6E1 C55 H26 SING N N 80 6E1 C55 H27 SING N N 81 6E1 C55 H28 SING N N 82 # 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 6E1 SMILES ACDLabs 12.01 "c4(c(OC)c(F)c(c(C(NC3C(C(SC2C(C(NC(c1c(F)c(c(OC)c(F)c1F)F)=O)C(O)C(O2)CO)O)OC(C3O)CO)O)=O)c4F)F)F" 6E1 InChI InChI 1.03 ;InChI=1S/C28H28F8N2O12S/c1-47-23-13(33)9(29)7(10(30)14(23)34)25(45)37-17-19(41)5(3-39)49-27(21(17)43)51-28-22(44)18(20(42)6(4-40)50-28)38-26(46)8-11(31)15(35)24(48-2)16(36)12(8)32/h5-6,17-22,27-28,39-44H,3-4H2,1-2H3,(H,37,45)(H,38,46)/t5-,6-,17+,18+,19+,20+,21-,22-,27+,28+/m1/s1 ; 6E1 InChIKey InChI 1.03 ZLQVWZMNOBVEMR-RIEDQWIWSA-N 6E1 SMILES_CANONICAL CACTVS 3.385 "COc1c(F)c(F)c(C(=O)N[C@H]2[C@@H](O)[C@@H](CO)O[C@@H](S[C@@H]3O[C@H](CO)[C@H](O)[C@H](NC(=O)c4c(F)c(F)c(OC)c(F)c4F)[C@H]3O)[C@@H]2O)c(F)c1F" 6E1 SMILES CACTVS 3.385 "COc1c(F)c(F)c(C(=O)N[CH]2[CH](O)[CH](CO)O[CH](S[CH]3O[CH](CO)[CH](O)[CH](NC(=O)c4c(F)c(F)c(OC)c(F)c4F)[CH]3O)[CH]2O)c(F)c1F" 6E1 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.4 "COc1c(c(c(c(c1F)F)C(=O)N[C@H]2[C@H]([C@H](O[C@H]([C@@H]2O)S[C@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)NC(=O)c4c(c(c(c(c4F)F)OC)F)F)O)CO)O)F)F" 6E1 SMILES "OpenEye OEToolkits" 2.0.4 "COc1c(c(c(c(c1F)F)C(=O)NC2C(C(OC(C2O)SC3C(C(C(C(O3)CO)O)NC(=O)c4c(c(c(c(c4F)F)OC)F)F)O)CO)O)F)F" # 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 6E1 "SYSTEMATIC NAME" ACDLabs 12.01 "3-deoxy-3-[(2,3,5,6-tetrafluoro-4-methoxybenzene-1-carbonyl)amino]-beta-D-galactopyranosyl 3-deoxy-3-[(2,3,5,6-tetrafluoro-4-methoxybenzene-1-carbonyl)amino]-1-thio-beta-D-galactopyranoside" 6E1 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.4 ;2,3,5,6-tetrakis(fluoranyl)-~{N}-[(2~{R},3~{R},4~{S},5~{R},6~{S})-2-(hydroxymethyl)-6-[(2~{S},3~{R},4~{S},5~{R},6~{R})-6-(hydroxymethyl)-3,5-bis(oxidanyl)-4-[[2,3,5,6-tetrakis(fluoranyl)-4-methoxy-phenyl]carbonylamino]oxan-2-yl]sulfanyl-3,5-bis(oxidanyl)oxan-4-yl]-4-methoxy-benzamide ; # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 6E1 "Create component" 2016-03-18 EBI 6E1 "Initial release" 2017-03-29 RCSB #