data_A6J
# 
_chem_comp.id                                    A6J 
_chem_comp.name                                  "(3-Deoxy-3-(2,3,5,6-tetra-fluoro-4-methoxy-benzamido)-b-D-galactopyranosyl)-(3-deoxy-3-(2,3,5,6-tetra-fluoro-4-methoxy-benzamido)-2-O-sulfo-b-D-galactopyranosyl)-sulfide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C28 H28 F8 N2 O15 S2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2013-05-07 
_chem_comp.pdbx_modified_date                    2014-09-05 
_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                        848.644 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A6J 
_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        4bm8 
_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 
A6J F1  F49 F 0 1 N N N -28.189 9.288  5.699  11.053  0.282  0.253  F1  A6J 1  
A6J C1  C6F C 0 1 Y N N -27.615 10.204 4.885  9.884   -0.390 0.343  C1  A6J 2  
A6J C2  C5F C 0 1 Y N N -27.403 9.822  3.544  8.691   0.305  0.388  C2  A6J 3  
A6J F2  F45 F 0 1 N N N -27.660 8.555  3.112  8.693   1.655  0.347  F2  A6J 4  
A6J C3  C1G C 0 1 Y N N -27.316 11.520 5.342  9.885   -1.780 0.384  C3  A6J 5  
A6J O1  O48 O 0 1 N N N -27.509 12.026 6.615  11.060  -2.458 0.335  O1  A6J 6  
A6J C4  C49 C 0 1 N N N -28.120 11.256 7.639  11.697  -2.744 1.582  C4  A6J 7  
A6J C5  C2F C 0 1 Y N N -26.744 12.426 4.428  8.686   -2.478 0.477  C5  A6J 8  
A6J F3  F47 F 0 1 N N N -26.448 13.700 4.790  8.693   -3.828 0.517  F3  A6J 9  
A6J C6  C3F C 0 1 Y N N -26.487 12.043 3.095  7.487   -1.793 0.528  C6  A6J 10 
A6J F4  F46 F 0 1 N N N -25.926 12.974 2.286  6.323   -2.472 0.618  F4  A6J 11 
A6J C7  C4F C 0 1 Y N N -26.861 10.769 2.639  7.481   -0.393 0.475  C7  A6J 12 
A6J C8  C1F C 0 1 N N N -26.505 10.286 1.249  6.206   0.342  0.530  C8  A6J 13 
A6J O2  O1G O 0 1 N N N -26.798 9.120  0.938  5.747   0.686  1.603  O2  A6J 14 
A6J N1  N1E N 0 1 N N N -25.268 10.718 0.896  5.547   0.635  -0.609 N1  A6J 15 
A6J C9  C4D C 0 1 N N S -24.578 10.153 -0.259 4.279   1.366  -0.554 C9  A6J 16 
A6J C10 C5D C 0 1 N N R -25.061 10.874 -1.546 4.048   2.092  -1.883 C10 A6J 17 
A6J O3  O2D O 0 1 N N N -24.840 12.283 -1.454 4.071   1.145  -2.954 O3  A6J 18 
A6J C11 C1D C 0 1 N N R -24.248 10.280 -2.733 2.685   2.788  -1.846 C11 A6J 19 
A6J C12 C1E C 0 1 N N N -24.670 10.903 -4.083 2.421   3.465  -3.193 C12 A6J 20 
A6J O4  O1F O 0 1 N N N -23.646 10.725 -5.047 1.204   4.211  -3.120 O4  A6J 21 
A6J O5  O1D O 0 1 N N N -22.881 10.590 -2.483 1.664   1.821  -1.590 O5  A6J 22 
A6J C13 C3D C 0 1 N N R -23.072 10.326 -0.054 3.129   0.382  -0.316 C13 A6J 23 
A6J O6  O1  O 0 1 N N N -22.622 9.559  1.029  3.296   -0.248 0.956  O6  A6J 24 
A6J C14 C2D C 0 1 N N S -22.310 9.937  -1.328 1.802   1.145  -0.339 C14 A6J 25 
A6J S1  S1C S 0 1 N N N -20.609 10.512 -1.190 0.430   -0.023 -0.129 S1  A6J 26 
A6J C15 C1C C 0 1 N N S -19.763 8.982  -1.623 -1.020  1.064  -0.031 C15 A6J 27 
A6J C16 C2C C 0 1 N N R -18.266 9.285  -1.502 -2.292  0.215  0.025  C16 A6J 28 
A6J O7  O4K O 0 1 N N N -17.911 10.095 -2.620 -2.410  -0.549 -1.177 O7  A6J 29 
A6J S2  S2K S 0 1 N N N -17.188 11.550 -2.257 -2.390  -2.055 -0.958 S2  A6J 30 
A6J O8  O2K O 0 1 N N N -15.773 11.217 -2.059 -1.427  -2.300 0.057  O8  A6J 31 
A6J O9  O1K O 0 1 N N N -17.899 12.040 -1.057 -3.740  -2.443 -0.373 O9  A6J 32 
A6J O10 O3K O 0 1 N N N -17.514 12.334 -3.453 -2.327  -2.647 -2.249 O10 A6J 33 
A6J O11 O5C O 0 1 N N N -20.161 7.921  -0.772 -0.933  1.869  1.147  O11 A6J 34 
A6J C17 C5C C 0 1 N N R -19.534 6.676  -1.065 -2.018  2.785  1.309  C17 A6J 35 
A6J C18 C6C C 0 1 N N N -20.200 5.556  -0.264 -1.806  3.607  2.582  C18 A6J 36 
A6J O12 O83 O 0 1 N N N -21.564 5.414  -0.606 -0.642  4.423  2.433  O12 A6J 37 
A6J C19 C4C C 0 1 N N R -18.038 6.862  -0.724 -3.331  2.004  1.419  C19 A6J 38 
A6J O13 O4C O 0 1 N N N -17.890 7.081  0.667  -3.294  1.169  2.578  O13 A6J 39 
A6J C20 C3C C 0 1 N N S -17.425 8.019  -1.526 -3.507  1.137  0.168  C20 A6J 40 
A6J N2  NA  N 0 1 N N N -16.101 8.390  -1.030 -4.722  0.331  0.298  N2  A6J 41 
A6J C21 C1A C 0 1 N N N -14.955 8.081  -1.632 -5.909  0.831  -0.098 C21 A6J 42 
A6J O14 OA  O 0 1 N N N -14.938 7.591  -2.762 -5.971  1.953  -0.564 O14 A6J 43 
A6J C22 C2A C 0 1 Y N N -13.764 8.660  -0.942 -7.131  0.020  0.032  C22 A6J 44 
A6J C23 C3A C 0 1 Y N N -12.813 9.402  -1.674 -7.898  0.088  1.202  C23 A6J 45 
A6J F5  F50 F 0 1 N N N -13.039 9.631  -2.991 -7.519  0.899  2.214  F5  A6J 46 
A6J C24 C4A C 0 1 Y N N -11.667 9.917  -1.058 -9.044  -0.675 1.319  C24 A6J 47 
A6J F6  F51 F 0 1 N N N -10.789 10.613 -1.798 -9.785  -0.611 2.447  F6  A6J 48 
A6J C25 C7A C 0 1 Y N N -13.545 8.476  0.437  -7.534  -0.818 -1.015 C25 A6J 49 
A6J F7  F52 F 0 1 N N N -14.409 7.760  1.194  -6.802  -0.884 -2.148 F7  A6J 50 
A6J C26 C6A C 0 1 Y N N -12.379 8.970  1.049  -8.681  -1.577 -0.887 C26 A6J 51 
A6J F8  F53 F 0 1 N N N -12.235 8.737  2.369  -9.071  -2.385 -1.897 F8  A6J 52 
A6J C27 C5A C 0 1 Y N N -11.414 9.694  0.309  -9.436  -1.509 0.278  C27 A6J 53 
A6J O15 O54 O 0 1 N N N -10.255 10.238 0.824  -10.563 -2.257 0.399  O15 A6J 54 
A6J C28 C55 C 0 1 N N N -9.709  9.559  1.945  -11.785 -1.665 -0.047 C28 A6J 55 
A6J H1  H1  H 0 1 N N N -28.172 11.850 8.563  11.034  -3.352 2.197  H1  A6J 56 
A6J H2  H2  H 0 1 N N N -29.136 10.972 7.327  12.624  -3.288 1.400  H2  A6J 57 
A6J H3  H3  H 0 1 N N N -27.525 10.349 7.820  11.919  -1.811 2.099  H3  A6J 58 
A6J H4  H4  H 0 1 N N N -24.823 11.433 1.435  5.912   0.360  -1.464 H4  A6J 59 
A6J H5  H5  H 0 1 N N N -24.807 9.081  -0.347 4.311   2.092  0.258  H5  A6J 60 
A6J H6  H6  H 0 1 N N N -26.128 10.657 -1.700 4.833   2.832  -2.035 H6  A6J 61 
A6J H7  H7  H 0 1 N N N -25.340 12.636 -0.727 3.931   1.536  -3.828 H7  A6J 62 
A6J H8  H8  H 0 1 N N N -24.406 9.192  -2.770 2.682   3.538  -1.055 H8  A6J 63 
A6J H9  H9  H 0 1 N N N -24.855 11.978 -3.945 3.246   4.137  -3.429 H9  A6J 64 
A6J H10 H10 H 0 1 N N N -25.590 10.415 -4.436 2.337   2.706  -3.970 H10 A6J 65 
A6J H11 H11 H 0 1 N N N -23.916 11.111 -5.872 0.973   4.667  -3.941 H11 A6J 66 
A6J H12 H12 H 0 1 N N N -22.878 11.391 0.142  3.129   -0.375 -1.100 H12 A6J 67 
A6J H13 H13 H 0 1 N N N -23.099 9.806  1.813  2.602   -0.885 1.173  H13 A6J 68 
A6J H14 H14 H 0 1 N N N -22.281 8.844  -1.445 1.787   1.873  0.472  H14 A6J 69 
A6J H15 H15 H 0 1 N N N -20.014 8.769  -2.673 -1.051  1.709  -0.910 H15 A6J 70 
A6J H16 H16 H 0 1 N N N -18.083 9.824  -0.561 -2.243  -0.458 0.881  H16 A6J 71 
A6J H17 H17 H 0 1 N N N -19.624 6.447  -2.137 -2.063  3.451  0.448  H17 A6J 72 
A6J H18 H18 H 0 1 N N N -19.679 4.610  -0.472 -2.675  4.242  2.753  H18 A6J 73 
A6J H19 H19 H 0 1 N N N -20.123 5.789  0.808  -1.673  2.936  3.430  H19 A6J 74 
A6J H20 H20 H 0 1 N N N -21.948 4.713  -0.093 -0.446  4.973  3.203  H20 A6J 75 
A6J H21 H21 H 0 1 N N N -17.512 5.938  -1.007 -4.164  2.703  1.499  H21 A6J 76 
A6J H22 H22 H 0 1 N N N -18.275 6.356  1.145  -3.180  1.652  3.408  H22 A6J 77 
A6J H23 H23 H 0 1 N N N -17.332 7.692  -2.572 -3.585  1.776  -0.711 H23 A6J 78 
A6J H24 H24 H 0 1 N N N -16.053 8.913  -0.179 -4.673  -0.564 0.670  H24 A6J 79 
A6J H25 H25 H 0 1 N N N -8.793  10.072 2.274  -11.706 -1.423 -1.107 H25 A6J 80 
A6J H26 H26 H 0 1 N N N -10.442 9.556  2.765  -12.606 -2.367 0.105  H26 A6J 81 
A6J H27 H27 H 0 1 N N N -9.469  8.523  1.665  -11.976 -0.754 0.521  H27 A6J 82 
A6J H28 H28 H 0 1 N N N -18.442 12.783 -1.292 -3.834  -3.388 -0.194 H28 A6J 83 
# 
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 
A6J O4  C12 SING N N 1  
A6J C12 C11 SING N N 2  
A6J O10 S2  DOUB N N 3  
A6J F5  C23 SING N N 4  
A6J O14 C21 DOUB N N 5  
A6J C11 O5  SING N N 6  
A6J C11 C10 SING N N 7  
A6J O7  S2  SING N N 8  
A6J O7  C16 SING N N 9  
A6J O5  C14 SING N N 10 
A6J S2  O8  DOUB N N 11 
A6J S2  O9  SING N N 12 
A6J F6  C24 SING N N 13 
A6J C23 C24 DOUB Y N 14 
A6J C23 C22 SING Y N 15 
A6J C21 N2  SING N N 16 
A6J C21 C22 SING N N 17 
A6J C15 C16 SING N N 18 
A6J C15 S1  SING N N 19 
A6J C15 O11 SING N N 20 
A6J C10 O3  SING N N 21 
A6J C10 C9  SING N N 22 
A6J C20 C16 SING N N 23 
A6J C20 N2  SING N N 24 
A6J C20 C19 SING N N 25 
A6J C14 S1  SING N N 26 
A6J C14 C13 SING N N 27 
A6J C17 O11 SING N N 28 
A6J C17 C19 SING N N 29 
A6J C17 C18 SING N N 30 
A6J C24 C27 SING Y N 31 
A6J C22 C25 DOUB Y N 32 
A6J C19 O13 SING N N 33 
A6J O12 C18 SING N N 34 
A6J C9  C13 SING N N 35 
A6J C9  N1  SING N N 36 
A6J C13 O6  SING N N 37 
A6J C27 O15 SING N N 38 
A6J C27 C26 DOUB Y N 39 
A6J C25 C26 SING Y N 40 
A6J C25 F7  SING N N 41 
A6J O15 C28 SING N N 42 
A6J N1  C8  SING N N 43 
A6J O2  C8  DOUB N N 44 
A6J C26 F8  SING N N 45 
A6J C8  C7  SING N N 46 
A6J F4  C6  SING N N 47 
A6J C7  C6  DOUB Y N 48 
A6J C7  C2  SING Y N 49 
A6J C6  C5  SING Y N 50 
A6J F2  C2  SING N N 51 
A6J C2  C1  DOUB Y N 52 
A6J C5  F3  SING N N 53 
A6J C5  C3  DOUB Y N 54 
A6J C1  C3  SING Y N 55 
A6J C1  F1  SING N N 56 
A6J C3  O1  SING N N 57 
A6J O1  C4  SING N N 58 
A6J C4  H1  SING N N 59 
A6J C4  H2  SING N N 60 
A6J C4  H3  SING N N 61 
A6J N1  H4  SING N N 62 
A6J C9  H5  SING N N 63 
A6J C10 H6  SING N N 64 
A6J O3  H7  SING N N 65 
A6J C11 H8  SING N N 66 
A6J C12 H9  SING N N 67 
A6J C12 H10 SING N N 68 
A6J O4  H11 SING N N 69 
A6J C13 H12 SING N N 70 
A6J O6  H13 SING N N 71 
A6J C14 H14 SING N N 72 
A6J C15 H15 SING N N 73 
A6J C16 H16 SING N N 74 
A6J C17 H17 SING N N 75 
A6J C18 H18 SING N N 76 
A6J C18 H19 SING N N 77 
A6J O12 H20 SING N N 78 
A6J C19 H21 SING N N 79 
A6J O13 H22 SING N N 80 
A6J C20 H23 SING N N 81 
A6J N2  H24 SING N N 82 
A6J C28 H25 SING N N 83 
A6J C28 H26 SING N N 84 
A6J C28 H27 SING N N 85 
A6J O9  H28 SING N N 86 
# 
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 
A6J SMILES           ACDLabs              12.01 "Fc1c(F)c(OC)c(F)c(F)c1C(=O)NC2C(O)C(OC(CO)C2O)SC4OC(C(O)C(NC(=O)c3c(F)c(F)c(OC)c(F)c3F)C4OS(=O)(=O)O)CO" 
A6J InChI            InChI                1.03  
;InChI=1S/C28H28F8N2O15S2/c1-49-22-13(33)9(29)7(10(30)14(22)34)25(44)37-17-19(41)5(3-39)51-27(21(17)43)54-28-24(53-55(46,47)48)18(20(42)6(4-40)52-28)38-26(45)8-11(31)15(35)23(50-2)16(36)12(8)32/h5-6,17-21,24,27-28,39-43H,3-4H2,1-2H3,(H,37,44)(H,38,45)(H,46,47,48)/t5-,6-,17+,18+,19+,20+,21-,24-,27+,28+/m1/s1
;
A6J InChIKey         InChI                1.03  AQVNDVRBIXSQST-KZXKKSJMSA-N 
A6J 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[S](O)(=O)=O)[C@@H]2O)c(F)c1F" 
A6J 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[S](O)(=O)=O)[CH]2O)c(F)c1F" 
A6J SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "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)OS(=O)(=O)O)CO)O)F)F" 
A6J SMILES           "OpenEye OEToolkits" 1.9.2 "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)OS(=O)(=O)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 
A6J "SYSTEMATIC NAME" ACDLabs              12.01 "3-deoxy-3-[(2,3,5,6-tetrafluoro-4-methoxybenzoyl)amino]-beta-D-galactopyranosyl 3-deoxy-2-O-sulfo-3-[(2,3,5,6-tetrafluoro-4-methoxybenzoyl)amino]-1-thio-beta-D-galactopyranoside" 
A6J "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 
;[(2S,3R,4S,5R,6R)-6-(hydroxymethyl)-2-[(2S,3R,4S,5R,6R)-6-(hydroxymethyl)-3,5-bis(oxidanyl)-4-[[2,3,5,6-tetrakis(fluoranyl)-4-methoxy-phenyl]carbonylamino]oxan-2-yl]sulfanyl-5-oxidanyl-4-[[2,3,5,6-tetrakis(fluoranyl)-4-methoxy-phenyl]carbonylamino]oxan-3-yl] hydrogen sulfate
;
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A6J "Create component"  2013-05-07 EBI  
A6J "Initial release"   2014-05-21 RCSB 
A6J "Modify descriptor" 2014-09-05 RCSB 
# 
