data_FVP # _chem_comp.id FVP _chem_comp.name "2-aminoethyl 5-{[(4-cyclohexyl-1H-1,2,3-triazol-1-yl)acetyl]amino}-3,5,9-trideoxy-9-[(4-hydroxy-3,5-dimethylbenzene-1-carbonyl)amino]-D-glycero-alpha-D-galacto-non-2-ulopyranonosyl-(2->6)-beta-D-galactopyranosyl-(1->4)-beta-D-glucopyranoside" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C42 H64 N6 O20" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2018-04-20 _chem_comp.pdbx_modified_date 2019-04-12 _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 972.986 _chem_comp.one_letter_code ? _chem_comp.three_letter_code FVP _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 6D49 _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 FVP C10 C1 C 0 1 N N N 22.769 17.804 5.191 -11.919 -5.328 -0.451 C10 FVP 1 FVP C13 C2 C 0 1 N N N 20.834 11.402 0.956 -4.867 -1.217 0.208 C13 FVP 2 FVP C17 C3 C 0 1 N N R 19.904 8.368 -0.880 -1.769 0.701 0.711 C17 FVP 3 FVP C20 C4 C 0 1 N N N 18.765 9.737 -3.139 -0.340 -1.683 -0.061 C20 FVP 4 FVP C21 C5 C 0 1 N N S 18.765 10.375 -1.763 -1.745 -1.788 0.539 C21 FVP 5 FVP C28 C6 C 0 1 N N R 19.629 6.135 -6.155 3.014 0.189 -2.054 C28 FVP 6 FVP C02 C7 C 0 1 Y N N 21.290 14.111 3.249 -7.877 -3.100 0.363 C02 FVP 7 FVP C03 C8 C 0 1 Y N N 20.585 15.316 3.234 -8.585 -3.466 -0.731 C03 FVP 8 FVP C06 C9 C 0 1 N N N 21.034 16.702 3.766 -9.556 -4.614 -0.834 C06 FVP 9 FVP C07 C10 C 0 1 N N N 19.924 17.197 4.720 -9.064 -5.777 0.030 C07 FVP 10 FVP C08 C11 C 0 1 N N N 20.275 18.442 5.543 -10.050 -6.943 -0.075 C08 FVP 11 FVP C09 C12 C 0 1 N N N 21.686 18.355 6.158 -11.427 -6.491 0.413 C09 FVP 12 FVP C11 C13 C 0 1 N N N 22.381 16.512 4.461 -10.933 -4.162 -0.346 C11 FVP 13 FVP C12 C14 C 0 1 N N N 20.774 11.782 2.465 -6.226 -1.275 0.857 C12 FVP 14 FVP C16 C15 C 0 1 N N R 19.932 9.887 -0.967 -2.532 -0.521 0.193 C16 FVP 15 FVP C19 C16 C 0 1 N N R 18.998 8.210 -3.103 0.338 -0.416 0.468 C19 FVP 16 FVP C23 C17 C 0 1 N N N 17.719 7.482 -2.569 0.486 -0.512 1.964 C23 FVP 17 FVP C27 C18 C 0 1 N N N 19.294 6.391 -4.660 1.596 -0.075 -1.544 C27 FVP 18 FVP C29 C19 C 0 1 N N R 20.816 6.921 -6.712 2.965 0.533 -3.545 C29 FVP 19 FVP C30 C20 C 0 1 N N S 21.186 6.193 -7.953 4.392 0.737 -4.062 C30 FVP 20 FVP C31 C21 C 0 1 N N R 20.101 6.148 -8.966 5.210 -0.529 -3.784 C31 FVP 21 FVP C32 C22 C 0 1 N N S 18.730 5.778 -8.421 5.173 -0.831 -2.284 C32 FVP 22 FVP C35 C23 C 0 1 N N S 16.617 5.469 -9.395 6.009 -2.358 -0.636 C35 FVP 23 FVP C36 C24 C 0 1 N N R 15.605 6.336 -9.991 4.818 -3.216 -0.199 C36 FVP 24 FVP C37 C25 C 0 1 N N R 14.498 5.603 -10.638 5.000 -3.613 1.269 C37 FVP 25 FVP C38 C26 C 0 1 N N R 15.022 4.749 -11.797 6.335 -4.346 1.429 C38 FVP 26 FVP C40 C27 C 0 1 N N R 17.060 4.290 -10.280 7.305 -3.138 -0.402 C40 FVP 27 FVP C41 C28 C 0 1 N N N 16.948 2.932 -9.646 8.503 -2.264 -0.780 C41 FVP 28 FVP C44 C29 C 0 1 N N N 14.349 2.875 -13.160 7.705 -5.458 3.051 C44 FVP 29 FVP C45 C30 C 0 1 N N N 15.569 1.936 -13.308 7.822 -5.744 4.550 C45 FVP 30 FVP C52 C31 C 0 1 N N R 20.932 7.818 0.074 -2.519 1.976 0.317 C52 FVP 31 FVP C53 C32 C 0 1 N N R 20.845 6.270 0.132 -1.695 3.199 0.725 C53 FVP 32 FVP C54 C33 C 0 1 N N N 21.745 5.782 1.247 -2.444 4.473 0.330 C54 FVP 33 FVP C56 C34 C 0 1 N N N 22.554 3.477 0.481 -2.061 6.879 0.343 C56 FVP 34 FVP C58 C35 C 0 1 Y N N 22.411 1.927 0.551 -1.215 8.055 0.626 C58 FVP 35 FVP C59 C36 C 0 1 Y N N 23.334 1.145 -0.190 0.062 7.885 1.167 C59 FVP 36 FVP C60 C37 C 0 1 Y N N 23.230 -0.235 -0.175 0.848 8.985 1.430 C60 FVP 37 FVP C61 C38 C 0 1 Y N N 22.192 -0.850 0.598 0.373 10.262 1.158 C61 FVP 38 FVP C62 C39 C 0 1 Y N N 21.267 -0.058 1.326 -0.896 10.436 0.619 C62 FVP 39 FVP C63 C40 C 0 1 Y N N 21.375 1.341 1.300 -1.687 9.341 0.348 C63 FVP 40 FVP C64 C41 C 0 1 N N N 20.122 -0.760 2.153 -1.406 11.823 0.325 C64 FVP 41 FVP C66 C42 C 0 1 N N N 24.269 -1.036 -1.007 2.225 8.803 2.015 C66 FVP 42 FVP N01 N1 N 0 1 Y N N 20.481 13.201 2.676 -7.147 -2.021 -0.004 N01 FVP 43 FVP N04 N2 N 0 1 Y N N 19.382 15.103 2.679 -8.254 -2.607 -1.702 N04 FVP 44 FVP N05 N3 N 0 1 Y N N 19.301 13.790 2.311 -7.400 -1.764 -1.239 N05 FVP 45 FVP N15 N4 N 0 1 N N N 19.905 10.365 0.469 -3.853 -0.577 0.823 N15 FVP 46 FVP N46 N5 N 0 1 N N N 15.308 0.541 -12.933 6.693 -6.580 4.978 N46 FVP 47 FVP N55 N6 N 0 1 N N N 21.635 4.298 1.312 -1.604 5.640 0.612 N55 FVP 48 FVP O14 O1 O 0 1 N N N 21.574 11.930 0.183 -4.686 -1.747 -0.867 O14 FVP 49 FVP O18 O2 O 0 1 N N N 20.107 7.791 -2.257 -0.460 0.722 0.139 O18 FVP 50 FVP O22 O3 O 0 1 N N N 18.866 11.822 -1.862 -2.413 -2.929 -0.005 O22 FVP 51 FVP O24 O4 O 0 1 N N N 16.560 7.928 -2.817 1.576 -0.396 2.473 O24 FVP 52 FVP O25 O5 O 0 1 N N N 17.836 6.431 -1.848 -0.594 -0.727 2.732 O25 FVP 53 FVP O26 O6 O 0 1 N N N 19.346 7.790 -4.361 1.629 -0.282 -0.131 O26 FVP 54 FVP O33 O7 O 0 1 N N N 18.484 6.330 -7.067 3.815 -0.979 -1.862 O33 FVP 55 FVP O34 O8 O 0 1 N N N 17.742 6.409 -9.205 5.886 -2.042 -2.024 O34 FVP 56 FVP O39 O9 O 0 1 N N N 16.433 4.239 -11.620 7.397 -3.504 0.976 O39 FVP 57 FVP O42 O10 O 0 1 N N N 16.360 2.949 -8.317 9.705 -3.030 -0.672 O42 FVP 58 FVP O43 O11 O 0 1 N N N 14.306 3.599 -11.911 6.538 -4.671 2.806 O43 FVP 59 FVP O47 O12 O 0 1 N N N 13.619 6.668 -11.081 3.931 -4.472 1.668 O47 FVP 60 FVP O48 O13 O 0 1 N N N 15.050 7.128 -8.891 3.610 -2.467 -0.345 O48 FVP 61 FVP O49 O14 O 0 1 N N N 20.529 5.122 -9.884 6.562 -0.323 -4.197 O49 FVP 62 FVP O50 O15 O 0 1 N N N 22.328 6.817 -8.647 4.360 0.988 -5.469 O50 FVP 63 FVP O51 O16 O 0 1 N N N 20.515 8.286 -7.074 2.345 -0.537 -4.262 O51 FVP 64 FVP O57 O17 O 0 1 N N N 23.364 3.969 -0.252 -3.170 7.029 -0.133 O57 FVP 65 FVP O65 O18 O 0 1 N N N 22.022 -2.261 0.663 1.151 11.344 1.418 O65 FVP 66 FVP O67 O19 O 0 1 N N N 19.526 5.843 0.379 -1.489 3.185 2.139 O67 FVP 67 FVP O68 O20 O 0 1 N N N 22.252 8.153 -0.335 -2.724 1.990 -1.097 O68 FVP 68 FVP H1 H1 H 0 1 N N N 23.681 17.607 5.774 -11.990 -5.652 -1.490 H1 FVP 69 FVP H2 H2 H 0 1 N N N 22.977 18.575 4.435 -12.901 -5.006 -0.103 H2 FVP 70 FVP H3 H3 H 0 1 N N N 18.908 8.066 -0.524 -1.691 0.647 1.797 H3 FVP 71 FVP H4 H4 H 0 1 N N N 19.564 10.198 -3.738 0.245 -2.557 0.227 H4 FVP 72 FVP H5 H5 H 0 1 N N N 17.792 9.931 -3.614 -0.410 -1.633 -1.147 H5 FVP 73 FVP H6 H6 H 0 1 N N N 17.834 10.102 -1.244 -1.673 -1.889 1.622 H6 FVP 74 FVP H7 H7 H 0 1 N N N 19.908 5.073 -6.222 3.449 1.023 -1.503 H7 FVP 75 FVP H8 H8 H 0 1 N N N 22.282 13.943 3.641 -7.894 -3.572 1.334 H8 FVP 76 FVP H9 H9 H 0 1 N N N 21.141 17.404 2.926 -9.626 -4.938 -1.873 H9 FVP 77 FVP H10 H10 H 0 1 N N N 19.035 17.429 4.115 -8.082 -6.099 -0.318 H10 FVP 78 FVP H11 H11 H 0 1 N N N 19.689 16.382 5.420 -8.993 -5.453 1.068 H11 FVP 79 FVP H12 H12 H 0 1 N N N 20.228 19.324 4.888 -10.120 -7.266 -1.114 H12 FVP 80 FVP H13 H13 H 0 1 N N N 19.541 18.548 6.355 -9.699 -7.771 0.540 H13 FVP 81 FVP H14 H14 H 0 1 N N N 21.639 17.694 7.036 -11.357 -6.167 1.452 H14 FVP 82 FVP H15 H15 H 0 1 N N N 21.987 19.365 6.474 -12.130 -7.321 0.338 H15 FVP 83 FVP H16 H16 H 0 1 N N N 22.306 15.689 5.187 -11.284 -3.334 -0.962 H16 FVP 84 FVP H17 H17 H 0 1 N N N 23.149 16.270 3.712 -10.863 -3.839 0.692 H17 FVP 85 FVP H18 H18 H 0 1 N N N 19.987 11.184 2.948 -6.146 -1.774 1.823 H18 FVP 86 FVP H19 H19 H 0 1 N N N 21.746 11.550 2.926 -6.603 -0.263 1.001 H19 FVP 87 FVP H20 H20 H 0 1 N N N 20.869 10.209 -1.444 -2.647 -0.447 -0.889 H20 FVP 88 FVP H21 H21 H 0 1 N N N 18.283 6.014 -4.447 0.963 0.782 -1.771 H21 FVP 89 FVP H22 H22 H 0 1 N N N 20.023 5.860 -4.031 1.194 -0.963 -2.032 H22 FVP 90 FVP H23 H23 H 0 1 N N N 21.648 6.886 -5.993 2.391 1.448 -3.689 H23 FVP 91 FVP H24 H24 H 0 1 N N N 21.458 5.161 -7.685 4.847 1.585 -3.550 H24 FVP 92 FVP H25 H25 H 0 1 N N N 20.035 7.118 -9.481 4.783 -1.366 -4.336 H25 FVP 93 FVP H26 H26 H 0 1 N N N 18.609 4.685 -8.419 5.636 -0.011 -1.736 H26 FVP 94 FVP H27 H27 H 0 1 N N N 16.272 5.087 -8.423 6.028 -1.437 -0.053 H27 FVP 95 FVP H28 H28 H 0 1 N N N 16.078 7.005 -10.725 4.768 -4.112 -0.817 H28 FVP 96 FVP H29 H29 H 0 1 N N N 13.989 4.958 -9.907 5.000 -2.718 1.891 H29 FVP 97 FVP H30 H30 H 0 1 N N N 14.970 5.342 -12.722 6.319 -5.262 0.838 H30 FVP 98 FVP H31 H31 H 0 1 N N N 18.134 4.448 -10.456 7.304 -4.038 -1.017 H31 FVP 99 FVP H32 H32 H 0 1 N N N 16.324 2.298 -10.293 8.387 -1.912 -1.805 H32 FVP 100 FVP H33 H33 H 0 1 N N N 17.957 2.500 -9.573 8.555 -1.409 -0.106 H33 FVP 101 FVP H34 H34 H 0 1 N N N 14.375 3.606 -13.982 8.588 -4.913 2.715 H34 FVP 102 FVP H35 H35 H 0 1 N N N 13.435 2.268 -13.238 7.630 -6.399 2.507 H35 FVP 103 FVP H36 H36 H 0 1 N N N 15.893 1.955 -14.359 8.757 -6.268 4.748 H36 FVP 104 FVP H37 H37 H 0 1 N N N 16.378 2.319 -12.668 7.808 -4.804 5.101 H37 FVP 105 FVP H38 H38 H 0 1 N N N 20.735 8.215 1.081 -3.483 2.002 0.824 H38 FVP 106 FVP H39 H39 H 0 1 N N N 21.208 5.864 -0.824 -0.730 3.173 0.217 H39 FVP 107 FVP H40 H40 H 0 1 N N N 22.786 6.070 1.039 -2.679 4.442 -0.734 H40 FVP 108 FVP H41 H41 H 0 1 N N N 21.426 6.222 2.203 -3.368 4.543 0.904 H41 FVP 109 FVP H42 H42 H 0 1 N N N 24.114 1.624 -0.763 0.432 6.893 1.380 H42 FVP 110 FVP H43 H43 H 0 1 N N N 20.675 1.957 1.845 -2.671 9.476 -0.075 H43 FVP 111 FVP H44 H44 H 0 1 N N N 20.476 -0.958 3.175 -1.135 12.102 -0.693 H44 FVP 112 FVP H45 H45 H 0 1 N N N 19.241 -0.102 2.191 -2.491 11.841 0.430 H45 FVP 113 FVP H46 H46 H 0 1 N N N 19.850 -1.710 1.669 -0.962 12.529 1.026 H46 FVP 114 FVP H47 H47 H 0 1 N N N 25.145 -1.262 -0.381 2.952 8.703 1.208 H47 FVP 115 FVP H48 H48 H 0 1 N N N 23.815 -1.976 -1.354 2.478 9.669 2.626 H48 FVP 116 FVP H49 H49 H 0 1 N N N 24.583 -0.438 -1.875 2.242 7.905 2.632 H49 FVP 117 FVP H50 H50 H 0 1 N N N 19.241 9.968 1.103 -3.998 -0.153 1.684 H50 FVP 118 FVP H51 H51 H 0 1 N N N 16.141 0.001 -13.056 6.747 -6.783 5.965 H51 FVP 119 FVP H52 H52 H 0 1 N N N 15.023 0.501 -11.975 5.812 -6.145 4.747 H52 FVP 120 FVP H54 H54 H 0 1 N N N 20.956 3.863 1.903 -0.720 5.521 0.991 H54 FVP 121 FVP H55 H55 H 0 1 N N N 18.864 12.200 -0.991 -1.965 -3.768 0.170 H55 FVP 122 FVP H56 H56 H 0 1 N N N 16.974 6.125 -1.591 -0.450 -0.780 3.687 H56 FVP 123 FVP H57 H57 H 0 1 N N N 16.319 2.063 -7.977 10.506 -2.538 -0.897 H57 FVP 124 FVP H58 H58 H 0 1 N N N 13.322 7.167 -10.329 3.982 -4.763 2.588 H58 FVP 125 FVP H59 H59 H 0 1 N N N 15.749 7.608 -8.462 2.814 -2.950 -0.086 H59 FVP 126 FVP H60 H60 H 0 1 N N N 21.385 5.344 -10.231 7.139 -1.084 -4.045 H60 FVP 127 FVP H61 H61 H 0 1 N N N 23.066 6.878 -8.052 5.232 1.127 -5.863 H61 FVP 128 FVP H62 H62 H 0 1 N N N 20.275 8.775 -6.296 2.279 -0.386 -5.215 H62 FVP 129 FVP H63 H63 H 0 1 N N N 21.283 -2.466 1.224 1.715 11.609 0.680 H63 FVP 130 FVP H64 H64 H 0 1 N N N 19.500 4.894 0.410 -2.307 3.207 2.655 H64 FVP 131 FVP H65 H65 H 0 1 N N N 22.877 7.794 0.284 -3.240 1.241 -1.427 H65 FVP 132 # # 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 FVP C45 C44 SING N N 1 FVP C45 N46 SING N N 2 FVP C44 O43 SING N N 3 FVP O43 C38 SING N N 4 FVP C38 O39 SING N N 5 FVP C38 C37 SING N N 6 FVP O39 C40 SING N N 7 FVP O47 C37 SING N N 8 FVP C37 C36 SING N N 9 FVP C40 C41 SING N N 10 FVP C40 C35 SING N N 11 FVP C36 C35 SING N N 12 FVP C36 O48 SING N N 13 FVP O49 C31 SING N N 14 FVP C41 O42 SING N N 15 FVP C35 O34 SING N N 16 FVP O34 C32 SING N N 17 FVP C31 C32 SING N N 18 FVP C31 C30 SING N N 19 FVP O50 C30 SING N N 20 FVP C32 O33 SING N N 21 FVP C30 C29 SING N N 22 FVP O51 C29 SING N N 23 FVP O33 C28 SING N N 24 FVP C29 C28 SING N N 25 FVP C28 C27 SING N N 26 FVP C27 O26 SING N N 27 FVP O26 C19 SING N N 28 FVP C20 C19 SING N N 29 FVP C20 C21 SING N N 30 FVP C19 C23 SING N N 31 FVP C19 O18 SING N N 32 FVP O24 C23 DOUB N N 33 FVP C23 O25 SING N N 34 FVP O18 C17 SING N N 35 FVP O22 C21 SING N N 36 FVP C21 C16 SING N N 37 FVP C66 C60 SING N N 38 FVP C16 C17 SING N N 39 FVP C16 N15 SING N N 40 FVP C17 C52 SING N N 41 FVP O68 C52 SING N N 42 FVP O57 C56 DOUB N N 43 FVP C59 C60 DOUB Y N 44 FVP C59 C58 SING Y N 45 FVP C60 C61 SING Y N 46 FVP C52 C53 SING N N 47 FVP C53 O67 SING N N 48 FVP C53 C54 SING N N 49 FVP O14 C13 DOUB N N 50 FVP N15 C13 SING N N 51 FVP C56 C58 SING N N 52 FVP C56 N55 SING N N 53 FVP C58 C63 DOUB Y N 54 FVP C61 O65 SING N N 55 FVP C61 C62 DOUB Y N 56 FVP C13 C12 SING N N 57 FVP C54 N55 SING N N 58 FVP C63 C62 SING Y N 59 FVP C62 C64 SING N N 60 FVP N05 N01 SING Y N 61 FVP N05 N04 DOUB Y N 62 FVP C12 N01 SING N N 63 FVP N01 C02 SING Y N 64 FVP N04 C03 SING Y N 65 FVP C03 C02 DOUB Y N 66 FVP C03 C06 SING N N 67 FVP C06 C11 SING N N 68 FVP C06 C07 SING N N 69 FVP C11 C10 SING N N 70 FVP C07 C08 SING N N 71 FVP C10 C09 SING N N 72 FVP C08 C09 SING N N 73 FVP C10 H1 SING N N 74 FVP C10 H2 SING N N 75 FVP C17 H3 SING N N 76 FVP C20 H4 SING N N 77 FVP C20 H5 SING N N 78 FVP C21 H6 SING N N 79 FVP C28 H7 SING N N 80 FVP C02 H8 SING N N 81 FVP C06 H9 SING N N 82 FVP C07 H10 SING N N 83 FVP C07 H11 SING N N 84 FVP C08 H12 SING N N 85 FVP C08 H13 SING N N 86 FVP C09 H14 SING N N 87 FVP C09 H15 SING N N 88 FVP C11 H16 SING N N 89 FVP C11 H17 SING N N 90 FVP C12 H18 SING N N 91 FVP C12 H19 SING N N 92 FVP C16 H20 SING N N 93 FVP C27 H21 SING N N 94 FVP C27 H22 SING N N 95 FVP C29 H23 SING N N 96 FVP C30 H24 SING N N 97 FVP C31 H25 SING N N 98 FVP C32 H26 SING N N 99 FVP C35 H27 SING N N 100 FVP C36 H28 SING N N 101 FVP C37 H29 SING N N 102 FVP C38 H30 SING N N 103 FVP C40 H31 SING N N 104 FVP C41 H32 SING N N 105 FVP C41 H33 SING N N 106 FVP C44 H34 SING N N 107 FVP C44 H35 SING N N 108 FVP C45 H36 SING N N 109 FVP C45 H37 SING N N 110 FVP C52 H38 SING N N 111 FVP C53 H39 SING N N 112 FVP C54 H40 SING N N 113 FVP C54 H41 SING N N 114 FVP C59 H42 SING N N 115 FVP C63 H43 SING N N 116 FVP C64 H44 SING N N 117 FVP C64 H45 SING N N 118 FVP C64 H46 SING N N 119 FVP C66 H47 SING N N 120 FVP C66 H48 SING N N 121 FVP C66 H49 SING N N 122 FVP N15 H50 SING N N 123 FVP N46 H51 SING N N 124 FVP N46 H52 SING N N 125 FVP N55 H54 SING N N 126 FVP O22 H55 SING N N 127 FVP O25 H56 SING N N 128 FVP O42 H57 SING N N 129 FVP O47 H58 SING N N 130 FVP O48 H59 SING N N 131 FVP O49 H60 SING N N 132 FVP O50 H61 SING N N 133 FVP O51 H62 SING N N 134 FVP O65 H63 SING N N 135 FVP O67 H64 SING N N 136 FVP O68 H65 SING N N 137 # # 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 FVP SMILES ACDLabs 12.01 "C6CCCC(c5cn(CC(NC2C(C(C(O)CNC(c1cc(c(c(c1)C)O)C)=O)O)OC(CC2O)(C(O)=O)OCC3C(C(C(C(O3)OC4C(O)C(C(OC4CO)OCCN)O)O)O)O)=O)nn5)C6" FVP InChI InChI 1.03 "InChI=1S/C42H64N6O20/c1-18-10-21(11-19(2)29(18)53)38(60)44-13-24(51)30(54)37-28(45-27(52)15-48-14-22(46-47-48)20-6-4-3-5-7-20)23(50)12-42(68-37,41(61)62)64-17-26-31(55)32(56)34(58)40(66-26)67-36-25(16-49)65-39(63-9-8-43)35(59)33(36)57/h10-11,14,20,23-26,28,30-37,39-40,49-51,53-59H,3-9,12-13,15-17,43H2,1-2H3,(H,44,60)(H,45,52)(H,61,62)/t23-,24+,25+,26+,28+,30+,31-,32-,33+,34+,35+,36+,37+,39+,40-,42+/m0/s1" FVP InChIKey InChI 1.03 DQZXNLDRAKHEEK-XCGJJDHASA-N FVP SMILES_CANONICAL CACTVS 3.385 "Cc1cc(cc(C)c1O)C(=O)NC[C@@H](O)[C@@H](O)[C@@H]2O[C@@](C[C@H](O)[C@H]2NC(=O)Cn3cc(nn3)C4CCCCC4)(OC[C@H]5O[C@@H](O[C@H]6[C@H](O)[C@@H](O)[C@H](OCCN)O[C@@H]6CO)[C@H](O)[C@@H](O)[C@H]5O)C(O)=O" FVP SMILES CACTVS 3.385 "Cc1cc(cc(C)c1O)C(=O)NC[CH](O)[CH](O)[CH]2O[C](C[CH](O)[CH]2NC(=O)Cn3cc(nn3)C4CCCCC4)(OC[CH]5O[CH](O[CH]6[CH](O)[CH](O)[CH](OCCN)O[CH]6CO)[CH](O)[CH](O)[CH]5O)C(O)=O" FVP SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "Cc1cc(cc(c1O)C)C(=O)NC[C@H]([C@H]([C@H]2[C@@H]([C@H](C[C@@](O2)(C(=O)O)OC[C@@H]3[C@@H]([C@@H]([C@H]([C@@H](O3)O[C@@H]4[C@H](O[C@H]([C@@H]([C@H]4O)O)OCCN)CO)O)O)O)O)NC(=O)Cn5cc(nn5)C6CCCCC6)O)O" FVP SMILES "OpenEye OEToolkits" 2.0.6 "Cc1cc(cc(c1O)C)C(=O)NCC(C(C2C(C(CC(O2)(C(=O)O)OCC3C(C(C(C(O3)OC4C(OC(C(C4O)O)OCCN)CO)O)O)O)O)NC(=O)Cn5cc(nn5)C6CCCCC6)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 FVP "SYSTEMATIC NAME" ACDLabs 12.01 "2-aminoethyl 5-{[(4-cyclohexyl-1H-1,2,3-triazol-1-yl)acetyl]amino}-3,5,9-trideoxy-9-[(4-hydroxy-3,5-dimethylbenzene-1-carbonyl)amino]-D-glycero-alpha-D-galacto-non-2-ulopyranonosyl-(2->6)-beta-D-galactopyranosyl-(1->4)-beta-D-glucopyranoside" FVP "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "(2~{R},4~{S},5~{R},6~{R})-2-[[(2~{R},3~{R},4~{S},5~{R},6~{S})-6-[(2~{R},3~{S},4~{R},5~{R},6~{R})-6-(2-azanylethoxy)-2-(hydroxymethyl)-4,5-bis(oxidanyl)oxan-3-yl]oxy-3,4,5-tris(oxidanyl)oxan-2-yl]methoxy]-5-[2-(4-cyclohexyl-1,2,3-triazol-1-yl)ethanoylamino]-6-[(1~{R},2~{R})-3-[(3,5-dimethyl-4-oxidanyl-phenyl)carbonylamino]-1,2-bis(oxidanyl)propyl]-4-oxidanyl-oxane-2-carboxylic acid" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site FVP "Create component" 2018-04-20 RCSB FVP "Initial release" 2019-04-17 RCSB ##