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 #