data_50G # _chem_comp.id 50G _chem_comp.name DENDRON-D1 _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C31 H50 N10 O18" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2014-08-29 _chem_comp.pdbx_modified_date 2014-11-07 _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 850.785 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 50G _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag Y _chem_comp.pdbx_ideal_coordinates_details Corina _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 4UW3 _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 50G O40 O1 O 0 1 N N N -11.827 -7.906 13.846 6.792 -0.964 -1.964 O1 50G 1 50G C37 C1 C 0 1 N N R -12.274 -8.015 15.269 7.489 -2.069 -1.384 C1 50G 2 50G C36 C2 C 0 1 N N S -11.226 -8.581 16.087 7.995 -2.994 -2.495 C2 50G 3 50G O41 O2 O 0 1 N N N -10.059 -7.678 16.140 8.939 -2.294 -3.308 O2 50G 4 50G C35 C3 C 0 1 N N R -11.688 -8.895 17.473 8.672 -4.213 -1.860 C3 50G 5 50G O42 O3 O 0 1 N N N -12.061 -7.673 18.148 9.811 -3.789 -1.109 O3 50G 6 50G C34 C4 C 0 1 N N R -12.893 -9.849 17.435 7.677 -4.912 -0.929 C4 50G 7 50G C38 C5 C 0 1 N N N -13.452 -10.088 18.727 8.364 -6.095 -0.244 C5 50G 8 50G O39 O4 O 0 1 N N N -14.497 -11.011 18.572 7.406 -6.817 0.533 O4 50G 9 50G O33 O5 O 0 1 N N N -13.944 -9.131 16.618 7.222 -3.987 0.061 O5 50G 10 50G C32 C6 C 0 1 N N R -13.480 -8.856 15.264 6.540 -2.851 -0.472 C6 50G 11 50G N30 N1 N 0 1 Y N N -14.535 -8.115 14.619 6.096 -1.988 0.626 N1 50G 12 50G C29 C7 C 0 1 Y N N -15.360 -8.569 13.619 4.811 -1.726 0.959 C7 50G 13 50G N31 N2 N 0 1 Y N N -14.860 -6.886 14.922 6.862 -1.353 1.443 N2 50G 14 50G N28 N3 N 0 1 Y N N -15.872 -6.463 14.177 6.155 -0.688 2.287 N3 50G 15 50G C27 C8 C 0 1 Y N N -16.225 -7.465 13.334 4.860 -0.895 2.026 C8 50G 16 50G C26 C9 C 0 1 N N N -17.355 -7.411 12.295 3.685 -0.314 2.770 C9 50G 17 50G O25 O6 O 0 1 N N N -18.455 -8.155 12.812 2.470 -0.774 2.176 O6 50G 18 50G C22 C10 C 0 1 N N N -19.504 -7.486 13.533 1.289 -0.278 2.810 C10 50G 19 50G C21 C11 C 0 1 N N N -20.794 -7.639 13.135 0.055 -0.832 2.096 C11 50G 20 50G C23 C12 C 0 1 N N N -21.017 -8.564 11.958 0.072 -0.390 0.631 C12 50G 21 50G O43 O7 O 0 1 N N N -20.184 -8.163 10.907 0.059 1.038 0.565 O7 50G 22 50G N24 N4 N 0 1 N N N -21.768 -7.530 14.173 0.068 -2.300 2.164 N4 50G 23 50G C20 C13 C 0 1 N N N -21.142 -6.305 12.407 -1.209 -0.302 2.775 C13 50G 24 50G O19 O8 O 0 1 N N N -22.516 -6.060 12.525 -2.359 -0.910 2.183 O8 50G 25 50G C18 C14 C 0 1 N N N -22.918 -4.700 12.408 -3.599 -0.480 2.748 C14 50G 26 50G C17 C15 C 0 1 Y N N -22.109 -4.070 11.274 -4.738 -1.181 2.052 C15 50G 27 50G C14 C16 C 0 1 Y N N -21.112 -3.057 11.409 -4.640 -2.082 1.046 C16 50G 28 50G N16 N5 N 0 1 Y N N -22.168 -4.362 9.948 -6.042 -1.039 2.310 N5 50G 29 50G N15 N6 N 0 1 Y N N -21.287 -3.591 9.299 -6.709 -1.802 1.518 N6 50G 30 50G N13 N7 N 0 1 Y N N -20.658 -2.814 10.134 -5.908 -2.441 0.738 N7 50G 31 50G C4 C17 C 0 1 N N R -19.647 -1.900 9.799 -6.301 -3.400 -0.298 C17 50G 32 50G O5 O9 O 0 1 N N N -20.105 -1.017 8.726 -7.046 -2.725 -1.314 O9 50G 33 50G C6 C18 C 0 1 N N R -19.038 -0.084 8.310 -7.458 -3.568 -2.391 C18 50G 34 50G C11 C19 C 0 1 N N N -19.561 0.734 7.178 -8.218 -2.737 -3.427 C19 50G 35 50G O12 O10 O 0 1 N N N -20.589 1.596 7.624 -7.332 -1.780 -4.013 O10 50G 36 50G C7 C20 C 0 1 N N R -17.800 -0.857 7.901 -8.372 -4.672 -1.853 C20 50G 37 50G O8 O11 O 0 1 N N N -18.107 -1.632 6.715 -9.547 -4.087 -1.288 O11 50G 38 50G C2 C21 C 0 1 N N S -17.366 -1.781 8.977 -7.624 -5.462 -0.774 C21 50G 39 50G O9 O12 O 0 1 N N N -16.182 -2.542 8.546 -8.494 -6.447 -0.214 O12 50G 40 50G C3 C22 C 0 1 N N R -18.463 -2.698 9.306 -7.168 -4.497 0.325 C22 50G 41 50G O10 O13 O 0 1 N N N -18.086 -3.672 10.313 -6.407 -5.211 1.301 O13 50G 42 50G H1 H1 H 0 1 N N N -11.045 -7.368 13.799 7.333 -0.426 -2.559 H1 50G 43 50G H2 H2 H 0 1 N N N -12.532 -7.012 15.640 8.334 -1.701 -0.803 H2 50G 44 50G H3 H3 H 0 1 N N N -10.900 -9.524 15.624 7.156 -3.320 -3.109 H3 50G 45 50G H4 H4 H 0 1 N N N -9.382 -8.066 16.681 8.579 -1.505 -3.737 H4 50G 46 50G H5 H5 H 0 1 N N N -10.871 -9.387 18.021 8.987 -4.903 -2.642 H5 50G 47 50G H6 H6 H 0 1 N N N -12.354 -7.874 19.029 10.482 -3.333 -1.635 H6 50G 48 50G H7 H7 H 0 1 N N N -12.608 -10.790 16.942 6.827 -5.271 -1.509 H7 50G 49 50G H8 H8 H 0 1 N N N -12.684 -10.500 19.398 8.789 -6.755 -1.000 H8 50G 50 50G H9 H9 H 0 1 N N N -13.840 -9.149 19.147 9.158 -5.728 0.406 H9 50G 51 50G H10 H10 H 0 1 N N N -14.890 -11.190 19.418 7.773 -7.583 0.997 H10 50G 52 50G H11 H11 H 0 1 N N N -13.284 -9.797 14.728 5.675 -3.182 -1.046 H11 50G 53 50G H12 H12 H 0 1 N N N -15.357 -9.543 13.152 3.925 -2.105 0.471 H12 50G 54 50G H13 H13 H 0 1 N N N -17.015 -7.855 11.348 3.723 -0.630 3.812 H13 50G 55 50G H14 H14 H 0 1 N N N -17.656 -6.367 12.123 3.726 0.775 2.719 H14 50G 56 50G H15 H15 H 0 1 N N N -19.448 -7.834 14.575 1.277 -0.594 3.854 H15 50G 57 50G H16 H16 H 0 1 N N N -19.283 -6.409 13.493 1.279 0.811 2.760 H16 50G 58 50G H17 H17 H 0 1 N N N -22.068 -8.509 11.638 0.973 -0.768 0.148 H17 50G 59 50G H18 H18 H 0 1 N N N -20.775 -9.597 12.248 -0.807 -0.785 0.122 H18 50G 60 50G H20 H20 H 0 1 N N N -21.451 -6.877 14.861 0.057 -2.618 3.121 H20 50G 61 50G H21 H21 H 0 1 N N N -22.634 -7.212 13.786 -0.702 -2.693 1.644 H21 50G 62 50G H23 H23 H 0 1 N N N -20.873 -6.385 11.343 -1.178 -0.541 3.838 H23 50G 63 50G H24 H24 H 0 1 N N N -20.580 -5.478 12.866 -1.263 0.780 2.647 H24 50G 64 50G H25 H25 H 0 1 N N N -22.719 -4.168 13.350 -3.618 -0.723 3.810 H25 50G 65 50G H26 H26 H 0 1 N N N -23.992 -4.646 12.177 -3.703 0.597 2.619 H26 50G 66 50G H27 H27 H 0 1 N N N -20.783 -2.581 12.321 -3.734 -2.441 0.583 H27 50G 67 50G H28 H28 H 0 1 N N N -19.348 -1.306 10.675 -5.409 -3.846 -0.737 H28 50G 68 50G H29 H29 H 0 1 N N N -18.783 0.579 9.150 -6.582 -4.017 -2.858 H29 50G 69 50G H30 H30 H 0 1 N N N -19.961 0.065 6.402 -8.609 -3.394 -4.204 H30 50G 70 50G H31 H31 H 0 1 N N N -18.742 1.335 6.757 -9.044 -2.217 -2.941 H31 50G 71 50G H32 H32 H 0 1 N N N -20.912 2.110 6.893 -7.748 -1.217 -4.680 H32 50G 72 50G H33 H33 H 0 1 N N N -16.990 -0.145 7.683 -8.652 -5.342 -2.666 H33 50G 73 50G H34 H34 H 0 1 N N N -17.338 -2.122 6.448 -10.172 -4.730 -0.927 H34 50G 74 50G H35 H35 H 0 1 N N N -17.109 -1.192 9.870 -6.755 -5.949 -1.215 H35 50G 75 50G H36 H36 H 0 1 N N N -15.913 -3.130 9.242 -8.085 -6.985 0.478 H36 50G 76 50G H37 H37 H 0 1 N N N -18.765 -3.229 8.391 -8.040 -4.047 0.800 H37 50G 77 50G H38 H38 H 0 1 N N N -18.824 -4.243 10.494 -6.893 -5.926 1.734 H38 50G 78 50G C1 C23 C 0 1 N N N ? ? ? 0.073 1.558 -0.766 C23 50G 79 50G C5 C24 C 0 1 Y N N ? ? ? 0.058 3.064 -0.716 C24 50G 80 50G C8 C25 C 0 1 Y N N ? ? ? 0.035 3.838 0.394 C25 50G 81 50G N2 N8 N 0 1 Y N N ? ? ? 0.029 5.120 -0.040 N8 50G 82 50G N3 N9 N 0 1 Y N N ? ? ? 0.048 5.110 -1.327 N9 50G 83 50G N1 N10 N 0 1 Y N N ? ? ? 0.071 3.899 -1.761 N10 50G 84 50G C13 C26 C 0 1 N N N ? ? ? 0.005 6.313 0.809 C26 50G 85 50G O1 O14 O 0 1 N N N ? ? ? 1.219 7.048 0.634 O14 50G 86 50G C16 C27 C 0 1 N N N ? ? ? 1.457 7.467 -0.711 C27 50G 87 50G C19 C28 C 0 1 N N N ? ? ? 0.326 8.394 -1.163 C28 50G 88 50G C24 C29 C 0 1 N N N ? ? ? -1.011 7.659 -1.031 C29 50G 89 50G C9 C30 C 0 1 N N N ? ? ? -1.184 7.194 0.419 C30 50G 90 50G C10 C31 C 0 1 N N N ? ? ? -2.480 6.391 0.547 C31 50G 91 50G O3 O15 O 0 1 N N N ? ? ? -2.079 8.541 -1.381 O15 50G 92 50G O4 O16 O 0 1 N N N ? ? ? 0.311 9.564 -0.343 O16 50G 93 50G O6 O17 O 0 1 N N N ? ? ? 2.702 8.165 -0.779 O17 50G 94 50G O2 O18 O 0 1 N N N ? ? ? -3.596 7.243 0.287 O18 50G 95 50G H19 H19 H 0 1 N N N ? ? ? 0.974 1.220 -1.278 H19 50G 96 50G H22 H22 H 0 1 N N N ? ? ? -0.806 1.204 -1.304 H22 50G 97 50G H42 H42 H 0 1 N N N ? ? ? -0.091 6.015 1.853 H42 50G 98 50G H43 H43 H 0 1 N N N ? ? ? 1.494 6.594 -1.363 H43 50G 99 50G H44 H44 H 0 1 N N N ? ? ? 0.483 8.680 -2.204 H44 50G 100 50G H45 H45 H 0 1 N N N ? ? ? -1.018 6.793 -1.694 H45 50G 101 50G H46 H46 H 0 1 N N N ? ? ? -1.226 8.062 1.077 H46 50G 102 50G H47 H47 H 0 1 N N N ? ? ? -2.472 5.572 -0.173 H47 50G 103 50G H48 H48 H 0 1 N N N ? ? ? -2.558 5.986 1.556 H48 50G 104 50G H49 H49 H 0 1 N N N ? ? ? -2.029 8.880 -2.285 H49 50G 105 50G H50 H50 H 0 1 N N N ? ? ? 1.130 10.077 -0.374 H50 50G 106 50G H51 H51 H 0 1 N N N ? ? ? 3.465 7.637 -0.506 H51 50G 107 50G H52 H52 H 0 1 N N N ? ? ? -4.453 6.799 0.351 H52 50G 108 50G H40 H40 H 0 1 N N N ? ? ? 0.023 3.500 1.420 H40 50G 109 # 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 50G O8 C7 SING N N 1 50G C11 O12 SING N N 2 50G C11 C6 SING N N 3 50G C7 C6 SING N N 4 50G C7 C2 SING N N 5 50G C6 O5 SING N N 6 50G O9 C2 SING N N 7 50G O5 C4 SING N N 8 50G C2 C3 SING N N 9 50G N15 N16 DOUB Y N 10 50G N15 N13 SING Y N 11 50G C3 C4 SING N N 12 50G C3 O10 SING N N 13 50G C4 N13 SING N N 14 50G N16 C17 SING Y N 15 50G N13 C14 SING Y N 16 50G O43 C23 SING N N 17 50G C17 C14 DOUB Y N 18 50G C17 C18 SING N N 19 50G C23 C21 SING N N 20 50G C26 O25 SING N N 21 50G C26 C27 SING N N 22 50G C20 O19 SING N N 23 50G C20 C21 SING N N 24 50G C18 O19 SING N N 25 50G O25 C22 SING N N 26 50G C21 C22 SING N N 27 50G C21 N24 SING N N 28 50G C27 C29 DOUB Y N 29 50G C27 N28 SING Y N 30 50G C29 N30 SING Y N 31 50G O40 C37 SING N N 32 50G N28 N31 DOUB Y N 33 50G N30 N31 SING Y N 34 50G N30 C32 SING N N 35 50G C32 C37 SING N N 36 50G C32 O33 SING N N 37 50G C37 C36 SING N N 38 50G C36 O41 SING N N 39 50G C36 C35 SING N N 40 50G O33 C34 SING N N 41 50G C34 C35 SING N N 42 50G C34 C38 SING N N 43 50G C35 O42 SING N N 44 50G O39 C38 SING N N 45 50G O40 H1 SING N N 46 50G C37 H2 SING N N 47 50G C36 H3 SING N N 48 50G O41 H4 SING N N 49 50G C35 H5 SING N N 50 50G O42 H6 SING N N 51 50G C34 H7 SING N N 52 50G C38 H8 SING N N 53 50G C38 H9 SING N N 54 50G O39 H10 SING N N 55 50G C32 H11 SING N N 56 50G C29 H12 SING N N 57 50G C26 H13 SING N N 58 50G C26 H14 SING N N 59 50G C22 H15 SING N N 60 50G C22 H16 SING N N 61 50G C23 H17 SING N N 62 50G C23 H18 SING N N 63 50G N24 H20 SING N N 64 50G N24 H21 SING N N 65 50G C20 H23 SING N N 66 50G C20 H24 SING N N 67 50G C18 H25 SING N N 68 50G C18 H26 SING N N 69 50G C14 H27 SING N N 70 50G C4 H28 SING N N 71 50G C6 H29 SING N N 72 50G C11 H30 SING N N 73 50G C11 H31 SING N N 74 50G O12 H32 SING N N 75 50G C7 H33 SING N N 76 50G O8 H34 SING N N 77 50G C2 H35 SING N N 78 50G O9 H36 SING N N 79 50G C3 H37 SING N N 80 50G O10 H38 SING N N 81 50G O43 C1 SING N N 82 50G C1 C5 SING N N 83 50G C5 C8 DOUB Y N 84 50G C8 N2 SING Y N 85 50G N2 N3 SING Y N 86 50G N3 N1 DOUB Y N 87 50G N1 C5 SING Y N 88 50G N2 C13 SING N N 89 50G C13 O1 SING N N 90 50G O1 C16 SING N N 91 50G C16 C19 SING N N 92 50G C19 C24 SING N N 93 50G C24 C9 SING N N 94 50G C9 C13 SING N N 95 50G C9 C10 SING N N 96 50G C24 O3 SING N N 97 50G C19 O4 SING N N 98 50G C16 O6 SING N N 99 50G C10 O2 SING N N 100 50G C1 H19 SING N N 101 50G C1 H22 SING N N 102 50G C8 H40 SING N N 103 50G C13 H42 SING N N 104 50G C16 H43 SING N N 105 50G C19 H44 SING N N 106 50G C24 H45 SING N N 107 50G C9 H46 SING N N 108 50G C10 H47 SING N N 109 50G C10 H48 SING N N 110 50G O3 H49 SING N N 111 50G O4 H50 SING N N 112 50G O6 H51 SING N N 113 50G O2 H52 SING N N 114 # 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 50G SMILES ACDLabs 12.01 "OC1C(C(OC(O)C1O)n2nnc(c2)COCC(N)(COCc3nnn(c3)C4OC(CO)C(O)C(O)C4O)COCc5nnn(c5)C6OC(CO)C(O)C(O)C6O)CO" 50G InChI InChI 1.03 ;InChI=1S/C31H50N10O18/c32-31(10-54-7-13-1-39(36-33-13)27-16(4-42)19(45)26(52)30(53)59-27,11-55-8-14-2-40(37-34-14)28-24(50)22(48)20(46)17(5-43)57-28)12-56-9-15-3-41(38-35-15)29-25(51)23(49)21(47)18(6-44)58-29/h1-3,16-30,42-53H,4-12,32H2/t16?,17-,18-,19?,20+,21+,22+,23+,24-,25-,26?,27?,28-,29-,30?/m1/s1 ; 50G InChIKey InChI 1.03 VLZLQHDSQRKRHA-NBVMFUKPSA-N 50G SMILES_CANONICAL CACTVS 3.385 "N[C@](COCc1cn(nn1)[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)(COCc3cn(nn3)[C@@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)COCc5cn(nn5)C6OC(O)C(O)C(O)C6CO" 50G SMILES CACTVS 3.385 "N[C](COCc1cn(nn1)[CH]2O[CH](CO)[CH](O)[CH](O)[CH]2O)(COCc3cn(nn3)[CH]4O[CH](CO)[CH](O)[CH](O)[CH]4O)COCc5cn(nn5)C6OC(O)C(O)C(O)C6CO" 50G SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "c1c(nnn1[C@H]2[C@@H]([C@@H]([C@@H]([C@@H](O2)O)O)O)CO)COCC(COCc3cn(nn3)[C@H]4[C@@H]([C@H]([C@H]([C@H](O4)CO)O)O)O)(COCc5cn(nn5)[C@H]6[C@@H]([C@H]([C@H]([C@H](O6)CO)O)O)O)N" 50G SMILES "OpenEye OEToolkits" 1.7.6 "c1c(nnn1C2C(C(C(C(O2)O)O)O)CO)COCC(COCc3cn(nn3)C4C(C(C(C(O4)CO)O)O)O)(COCc5cn(nn5)C6C(C(C(C(O6)CO)O)O)O)N" # 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 50G "SYSTEMATIC NAME" ACDLabs 12.01 ;6-[4-({2-amino-3-({1-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl]-1H-1,2,3-triazol-4-yl}methoxy)-2-[({1-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl]-1H-1,2,3-triazol-4-yl}methoxy)methyl]propoxy}methyl)-1H-1,2,3-triazol-1-yl]-5-(hydroxymethyl)tetrahydro-2H-pyran-2,3,4-triol (non-preferred name) ; 50G "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 ;(2R,3S,4S,5R,6R)-6-[4-[[2-azanyl-3-[[1-[(2R,3R,4S,5R,6R)-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]-1,2,3-triazol-4-yl]methoxy]-2-[[1-[(2R,3R,4S,5R,6R)-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]-1,2,3-triazol-4-yl]methoxymethyl]propoxy]methyl]-1,2,3-triazol-1-yl]-5-(hydroxymethyl)oxane-2,3,4-triol ; # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 50G "Create component" 2014-08-29 EBI 50G "Other modification" 2014-08-29 EBI 50G "Initial release" 2014-11-12 RCSB #