data_5J7 # _chem_comp.id 5J7 _chem_comp.name "5,7-dihydroxy-4-oxo-2-(3,4,5-trihydroxyphenyl)-4H-chromen-3-yl 6-deoxy-2-O-{6-O-[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]-beta-D-glucopyranosyl}-alpha-L-mannopyranoside" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C36 H36 O20" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2015-09-29 _chem_comp.pdbx_modified_date 2016-09-02 _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 788.659 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 5J7 _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 5E0F _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 5J7 C01 C1 C 0 1 Y N N -10.565 6.843 -22.282 0.339 2.919 1.655 C01 5J7 1 5J7 C02 C2 C 0 1 Y N N -11.945 6.867 -22.187 0.146 3.931 2.576 C02 5J7 2 5J7 O03 O1 O 0 1 N N N -12.697 7.417 -23.251 -0.549 3.686 3.719 O03 5J7 3 5J7 C05 C3 C 0 1 Y N N -12.604 6.363 -21.080 0.663 5.201 2.335 C05 5J7 4 5J7 O06 O2 O 0 1 N N N -14.028 6.407 -21.019 0.472 6.195 3.244 O06 5J7 5 5J7 C08 C4 C 0 1 Y N N -11.858 5.824 -20.011 1.374 5.456 1.166 C08 5J7 6 5J7 O09 O3 O 0 1 N N N -12.498 5.340 -18.910 1.878 6.698 0.935 O09 5J7 7 5J7 C11 C5 C 0 1 Y N N -10.455 5.798 -20.087 1.570 4.448 0.241 C11 5J7 8 5J7 C12 C6 C 0 1 Y N N -9.833 6.280 -21.208 1.053 3.172 0.480 C12 5J7 9 5J7 C13 C7 C 0 1 N N N -8.295 6.273 -21.275 1.259 2.094 -0.505 C13 5J7 10 5J7 O14 O4 O 0 1 N N N -7.783 6.782 -20.036 2.492 1.902 -1.005 O14 5J7 11 5J7 C15 C8 C 0 1 Y N N -6.307 6.620 -19.852 2.762 0.938 -1.909 C15 5J7 12 5J7 C16 C9 C 0 1 Y N N -5.780 7.241 -18.711 4.046 0.768 -2.403 C16 5J7 13 5J7 C17 C10 C 0 1 Y N N -4.397 7.122 -18.470 4.307 -0.228 -3.332 C17 5J7 14 5J7 O18 O5 O 0 1 N N N -3.866 7.721 -17.349 5.568 -0.387 -3.810 O18 5J7 15 5J7 C20 C11 C 0 1 Y N N -3.544 6.400 -19.369 3.291 -1.065 -3.777 C20 5J7 16 5J7 C21 C12 C 0 1 Y N N -4.114 5.806 -20.502 2.003 -0.912 -3.297 C21 5J7 17 5J7 O22 O6 O 0 1 N N N -3.258 5.067 -21.420 1.010 -1.728 -3.731 O22 5J7 18 5J7 C24 C13 C 0 1 Y N N -5.511 5.900 -20.767 1.732 0.092 -2.359 C24 5J7 19 5J7 C25 C14 C 0 1 N N N -6.107 5.260 -21.947 0.376 0.289 -1.821 C25 5J7 20 5J7 O26 O7 O 0 1 N N N -5.405 4.589 -22.731 -0.555 -0.416 -2.177 O26 5J7 21 5J7 C27 C15 C 0 1 N N N -7.515 5.416 -22.168 0.195 1.327 -0.871 C27 5J7 22 5J7 O28 O8 O 0 1 N N N -8.243 4.578 -23.095 -1.035 1.559 -0.336 O28 5J7 23 5J7 C29 C16 C 0 1 N N S -7.829 4.733 -24.385 -2.085 0.666 -0.711 C29 5J7 24 5J7 O30 O9 O 0 1 N N N -8.847 5.476 -25.128 -2.473 0.926 -2.061 O30 5J7 25 5J7 C31 C17 C 0 1 N N S -10.106 4.714 -25.200 -2.926 2.261 -2.291 C31 5J7 26 5J7 C32 C18 C 0 1 N N N -11.046 5.478 -26.040 -3.285 2.431 -3.769 C32 5J7 27 5J7 C33 C19 C 0 1 N N R -9.872 3.317 -25.757 -4.162 2.535 -1.430 C33 5J7 28 5J7 O34 O10 O 0 1 N N N -11.114 2.575 -25.764 -4.583 3.888 -1.615 O34 5J7 29 5J7 C36 C20 C 0 1 N N R -8.896 2.577 -24.944 -3.810 2.305 0.043 C36 5J7 30 5J7 O37 O11 O 0 1 N N N -8.641 1.297 -25.583 -4.977 2.486 0.847 O37 5J7 31 5J7 C39 C21 C 0 1 N N R -7.630 3.317 -24.882 -3.287 0.875 0.214 C39 5J7 32 5J7 O40 O12 O 0 1 N N N -7.124 3.297 -26.241 -4.318 -0.055 -0.126 O40 5J7 33 5J7 C41 C22 C 0 1 N N S -5.744 3.012 -26.338 -4.314 -1.243 0.668 C41 5J7 34 5J7 O42 O13 O 0 1 N N N -5.059 4.322 -26.336 -3.155 -2.019 0.359 O42 5J7 35 5J7 C43 C23 C 0 1 N N R -5.476 2.227 -27.600 -5.571 -2.063 0.366 C43 5J7 36 5J7 O44 O14 O 0 1 N N N -5.955 0.882 -27.357 -6.731 -1.311 0.730 O44 5J7 37 5J7 C46 C24 C 0 1 N N S -4.023 2.194 -27.974 -5.530 -3.363 1.176 C46 5J7 38 5J7 O47 O15 O 0 1 N N N -3.888 1.745 -29.324 -6.663 -4.168 0.845 O47 5J7 39 5J7 C49 C25 C 0 1 N N S -3.358 3.519 -27.870 -4.244 -4.123 0.836 C49 5J7 40 5J7 O50 O16 O 0 1 N N N -1.951 3.344 -28.028 -4.160 -5.302 1.638 O50 5J7 41 5J7 C52 C26 C 0 1 N N R -3.608 4.169 -26.521 -3.038 -3.223 1.119 C52 5J7 42 5J7 C53 C27 C 0 1 N N N -2.921 5.494 -26.485 -1.753 -3.953 0.725 C53 5J7 43 5J7 O54 O17 O 0 1 N N N -3.122 6.082 -25.137 -0.623 -3.162 1.097 O54 5J7 44 5J7 C55 C28 C 0 1 N N N -4.214 7.016 -25.106 0.597 -3.667 0.817 C55 5J7 45 5J7 O56 O18 O 0 1 N N N -4.974 7.217 -26.037 0.697 -4.750 0.272 O56 5J7 46 5J7 C57 C29 C 0 1 N N N -4.363 7.738 -23.750 1.763 -2.935 1.158 C57 5J7 47 5J7 C58 C30 C 0 1 N N N -5.516 8.458 -23.543 2.984 -3.441 0.878 C58 5J7 48 5J7 C59 C31 C 0 1 Y N N -5.724 9.208 -22.209 4.192 -2.682 1.232 C59 5J7 49 5J7 C60 C32 C 0 1 Y N N -7.028 9.483 -21.929 5.458 -3.204 0.942 C60 5J7 50 5J7 C61 C33 C 0 1 Y N N -7.311 10.161 -20.736 6.589 -2.486 1.277 C61 5J7 51 5J7 O62 O19 O 0 1 N N N -8.635 10.468 -20.411 7.821 -2.990 0.997 O62 5J7 52 5J7 C64 C34 C 0 1 Y N N -6.293 10.523 -19.913 6.469 -1.245 1.901 C64 5J7 53 5J7 O65 O20 O 0 1 N N N -6.638 11.191 -18.717 7.583 -0.540 2.227 O65 5J7 54 5J7 C67 C35 C 0 1 Y N N -4.963 10.233 -20.207 5.213 -0.726 2.188 C67 5J7 55 5J7 C68 C36 C 0 1 Y N N -4.669 9.549 -21.395 4.079 -1.433 1.854 C68 5J7 56 5J7 H011 H1 H 0 0 N N N -10.061 7.242 -23.150 -0.058 1.933 1.844 H011 5J7 57 5J7 H04 H2 H 0 1 N N N -13.623 7.365 -23.045 0.001 3.388 4.457 H04 5J7 58 5J7 H07 H3 H 0 1 N N N -14.322 6.024 -20.201 1.168 6.254 3.914 H07 5J7 59 5J7 H10 H4 H 0 1 N N N -11.857 5.016 -18.288 2.742 6.854 1.340 H10 5J7 60 5J7 H111 H5 H 0 0 N N N -9.872 5.401 -19.269 2.122 4.646 -0.666 H111 5J7 61 5J7 H161 H7 H 0 0 N N N -6.416 7.795 -18.036 4.844 1.412 -2.064 H161 5J7 62 5J7 H19 H8 H 0 1 N N N -4.558 8.155 -16.863 6.110 -0.999 -3.293 H19 5J7 63 5J7 H201 H9 H 0 0 N N N -2.485 6.316 -19.176 3.507 -1.837 -4.501 H201 5J7 64 5J7 H23 H10 H 0 1 N N N -3.785 4.704 -22.122 0.899 -2.529 -3.201 H23 5J7 65 5J7 H291 H12 H 0 0 N N N -6.869 5.268 -24.434 -1.735 -0.363 -0.624 H291 5J7 66 5J7 H311 H13 H 0 0 N N N -10.526 4.618 -24.188 -2.136 2.964 -2.026 H311 5J7 67 5J7 H322 H14 H 0 0 N N N -11.192 6.480 -25.610 -4.076 1.729 -4.033 H322 5J7 68 5J7 H321 H15 H 0 0 N N N -10.636 5.572 -27.057 -3.631 3.450 -3.944 H321 5J7 69 5J7 H323 H16 H 0 0 N N N -12.011 4.952 -26.081 -2.405 2.235 -4.381 H323 5J7 70 5J7 H331 H17 H 0 0 N N N -9.492 3.409 -26.785 -4.966 1.859 -1.723 H331 5J7 71 5J7 H35 H18 H 0 1 N N N -10.961 1.705 -26.113 -4.817 4.106 -2.528 H35 5J7 72 5J7 H361 H19 H 0 0 N N N -9.292 2.423 -23.929 -3.041 3.013 0.349 H361 5J7 73 5J7 H38 H20 H 0 1 N N N -8.011 0.806 -25.069 -5.366 3.369 0.782 H38 5J7 74 5J7 H391 H21 H 0 0 N N N -6.929 2.797 -24.213 -2.983 0.720 1.249 H391 5J7 75 5J7 H411 H22 H 0 0 N N N -5.412 2.423 -25.471 -4.300 -0.974 1.725 H411 5J7 76 5J7 H431 H23 H 0 0 N N N -6.046 2.678 -28.425 -5.607 -2.296 -0.698 H431 5J7 77 5J7 H45 H24 H 0 1 N N N -6.875 0.911 -27.121 -6.818 -0.471 0.258 H45 5J7 78 5J7 H461 H25 H 0 0 N N N -3.508 1.490 -27.303 -5.544 -3.130 2.241 H461 5J7 79 5J7 H48 H26 H 0 1 N N N -4.306 0.897 -29.419 -7.513 -3.748 1.035 H48 5J7 80 5J7 H491 H27 H 0 0 N N N -3.746 4.181 -28.659 -4.253 -4.399 -0.219 H491 5J7 81 5J7 H51 H28 H 0 1 N N N -1.517 4.187 -27.963 -4.896 -5.916 1.513 H51 5J7 82 5J7 H521 H29 H 0 0 N N N -3.199 3.524 -25.730 -3.008 -2.981 2.181 H521 5J7 83 5J7 H531 H30 H 0 0 N N N -1.846 5.362 -26.677 -1.709 -4.914 1.238 H531 5J7 84 5J7 H532 H31 H 0 0 N N N -3.351 6.158 -27.249 -1.744 -4.117 -0.353 H532 5J7 85 5J7 H571 H32 H 0 0 N N N -3.593 7.680 -22.995 1.674 -1.974 1.642 H571 5J7 86 5J7 H581 H33 H 0 0 N N N -6.274 8.499 -24.311 3.072 -4.402 0.394 H581 5J7 87 5J7 H601 H34 H 0 0 N N N -7.818 9.188 -22.604 5.550 -4.166 0.460 H601 5J7 88 5J7 H63 H35 H 0 1 N N N -8.659 10.924 -19.578 8.160 -2.740 0.127 H63 5J7 89 5J7 H66 H36 H 0 1 N N N -5.849 11.392 -18.227 7.888 0.058 1.532 H66 5J7 90 5J7 H671 H37 H 0 0 N N N -4.173 10.529 -19.533 5.125 0.235 2.671 H671 5J7 91 5J7 H681 H38 H 0 0 N N N -3.652 9.299 -21.661 3.104 -1.025 2.074 H681 5J7 92 # 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 5J7 O47 C46 SING N N 1 5J7 O50 C49 SING N N 2 5J7 C46 C49 SING N N 3 5J7 C46 C43 SING N N 4 5J7 C49 C52 SING N N 5 5J7 C43 O44 SING N N 6 5J7 C43 C41 SING N N 7 5J7 C52 C53 SING N N 8 5J7 C52 O42 SING N N 9 5J7 C53 O54 SING N N 10 5J7 C41 O42 SING N N 11 5J7 C41 O40 SING N N 12 5J7 O40 C39 SING N N 13 5J7 C32 C31 SING N N 14 5J7 O56 C55 DOUB N N 15 5J7 O34 C33 SING N N 16 5J7 C33 C31 SING N N 17 5J7 C33 C36 SING N N 18 5J7 O37 C36 SING N N 19 5J7 C31 O30 SING N N 20 5J7 O54 C55 SING N N 21 5J7 O30 C29 SING N N 22 5J7 C55 C57 SING N N 23 5J7 C36 C39 SING N N 24 5J7 C39 C29 SING N N 25 5J7 C29 O28 SING N N 26 5J7 C57 C58 DOUB N E 27 5J7 C58 C59 SING N N 28 5J7 O03 C02 SING N N 29 5J7 O28 C27 SING N N 30 5J7 O26 C25 DOUB N N 31 5J7 C01 C02 DOUB Y N 32 5J7 C01 C12 SING Y N 33 5J7 C59 C60 DOUB Y N 34 5J7 C59 C68 SING Y N 35 5J7 C02 C05 SING Y N 36 5J7 C27 C25 SING N N 37 5J7 C27 C13 DOUB N N 38 5J7 C25 C24 SING N N 39 5J7 C60 C61 SING Y N 40 5J7 O22 C21 SING N N 41 5J7 C68 C67 DOUB Y N 42 5J7 C13 C12 SING N N 43 5J7 C13 O14 SING N N 44 5J7 C12 C11 DOUB Y N 45 5J7 C05 O06 SING N N 46 5J7 C05 C08 DOUB Y N 47 5J7 C24 C21 DOUB Y N 48 5J7 C24 C15 SING Y N 49 5J7 C61 O62 SING N N 50 5J7 C61 C64 DOUB Y N 51 5J7 C21 C20 SING Y N 52 5J7 C67 C64 SING Y N 53 5J7 C11 C08 SING Y N 54 5J7 O14 C15 SING N N 55 5J7 C08 O09 SING N N 56 5J7 C64 O65 SING N N 57 5J7 C15 C16 DOUB Y N 58 5J7 C20 C17 DOUB Y N 59 5J7 C16 C17 SING Y N 60 5J7 C17 O18 SING N N 61 5J7 C01 H011 SING N N 62 5J7 O03 H04 SING N N 63 5J7 O06 H07 SING N N 64 5J7 O09 H10 SING N N 65 5J7 C11 H111 SING N N 66 5J7 C16 H161 SING N N 67 5J7 O18 H19 SING N N 68 5J7 C20 H201 SING N N 69 5J7 O22 H23 SING N N 70 5J7 C29 H291 SING N N 71 5J7 C31 H311 SING N N 72 5J7 C32 H322 SING N N 73 5J7 C32 H321 SING N N 74 5J7 C32 H323 SING N N 75 5J7 C33 H331 SING N N 76 5J7 O34 H35 SING N N 77 5J7 C36 H361 SING N N 78 5J7 O37 H38 SING N N 79 5J7 C39 H391 SING N N 80 5J7 C41 H411 SING N N 81 5J7 C43 H431 SING N N 82 5J7 O44 H45 SING N N 83 5J7 C46 H461 SING N N 84 5J7 O47 H48 SING N N 85 5J7 C49 H491 SING N N 86 5J7 O50 H51 SING N N 87 5J7 C52 H521 SING N N 88 5J7 C53 H531 SING N N 89 5J7 C53 H532 SING N N 90 5J7 C57 H571 SING N N 91 5J7 C58 H581 SING N N 92 5J7 C60 H601 SING N N 93 5J7 O62 H63 SING N N 94 5J7 O65 H66 SING N N 95 5J7 C67 H671 SING N N 96 5J7 C68 H681 SING N N 97 # 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 5J7 SMILES ACDLabs 12.01 "c1c(c(O)c(O)cc1C=3Oc2cc(O)cc(O)c2C(=O)C=3OC4OC(C)C(C(C4OC5OC(C(C(C5O)O)O)COC(\C=C\c6cc(O)c(O)cc6)=O)O)O)O" 5J7 InChI InChI 1.03 ;InChI=1S/C36H36O20/c1-12-25(44)30(49)34(56-35-31(50)29(48)27(46)22(54-35)11-51-23(43)5-3-13-2-4-16(38)17(39)6-13)36(52-12)55-33-28(47)24-18(40)9-15(37)10-21(24)53-32(33)14-7-19(41)26(45)20(42)8-14/h2-10,12,22,25,27,29-31,34-42,44-46,48-50H,11H2,1H3/b5-3+/t12-,22+,25-,27+,29-,30+,31+,34+,35-,36-/m0/s1 ; 5J7 InChIKey InChI 1.03 YHIHWLPOKDIYGF-ZLGVOOGTSA-N 5J7 SMILES_CANONICAL CACTVS 3.385 "C[C@@H]1O[C@@H](OC2=C(Oc3cc(O)cc(O)c3C2=O)c4cc(O)c(O)c(O)c4)[C@H](O[C@@H]5O[C@H](COC(=O)\C=C\c6ccc(O)c(O)c6)[C@@H](O)[C@H](O)[C@H]5O)[C@H](O)[C@H]1O" 5J7 SMILES CACTVS 3.385 "C[CH]1O[CH](OC2=C(Oc3cc(O)cc(O)c3C2=O)c4cc(O)c(O)c(O)c4)[CH](O[CH]5O[CH](COC(=O)C=Cc6ccc(O)c(O)c6)[CH](O)[CH](O)[CH]5O)[CH](O)[CH]1O" 5J7 SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC2=C(Oc3cc(cc(c3C2=O)O)O)c4cc(c(c(c4)O)O)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)COC(=O)/C=C/c6ccc(c(c6)O)O)O)O)O)O)O" 5J7 SMILES "OpenEye OEToolkits" 1.9.2 "CC1C(C(C(C(O1)OC2=C(Oc3cc(cc(c3C2=O)O)O)c4cc(c(c(c4)O)O)O)OC5C(C(C(C(O5)COC(=O)C=Cc6ccc(c(c6)O)O)O)O)O)O)O" # 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 5J7 "SYSTEMATIC NAME" ACDLabs 12.01 "5,7-dihydroxy-4-oxo-2-(3,4,5-trihydroxyphenyl)-4H-chromen-3-yl 6-deoxy-2-O-{6-O-[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]-beta-D-glucopyranosyl}-alpha-L-mannopyranoside" 5J7 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "[(2R,3S,4S,5R,6S)-6-[(2S,3R,4R,5R,6S)-2-[5,7-bis(oxidanyl)-4-oxidanylidene-2-[3,4,5-tris(oxidanyl)phenyl]chromen-3-yl]oxy-6-methyl-4,5-bis(oxidanyl)oxan-3-yl]oxy-3,4,5-tris(oxidanyl)oxan-2-yl]methyl (E)-3-[3,4-bis(oxidanyl)phenyl]prop-2-enoate" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 5J7 "Create component" 2015-09-29 RCSB 5J7 "Modify formula" 2015-10-15 RCSB 5J7 "Modify name" 2015-10-15 RCSB 5J7 "Initial release" 2016-09-07 RCSB #