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 
# 
