data_QQ7 # _chem_comp.id QQ7 _chem_comp.name "cucurbit[7]uril" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C42 H42 N28 O14" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2010-02-01 _chem_comp.pdbx_modified_date 2011-06-04 _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 1162.962 _chem_comp.one_letter_code ? _chem_comp.three_letter_code QQ7 _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 3LEB _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 QQ7 N01 N1 N ? 1 N N R -23.732 15.753 6.889 -23.732 15.753 6.889 N01 QQ7 1 QQ7 C01 C1 C ? 1 N N N -22.764 16.401 6.060 -22.764 16.401 6.060 C01 QQ7 2 QQ7 C02 C2 C ? 1 N N N -22.520 15.400 4.895 -22.520 15.400 4.895 C02 QQ7 3 QQ7 N02 N2 N ? 1 N N N -21.463 16.618 6.616 -21.463 16.618 6.616 N02 QQ7 4 QQ7 N03 N3 N ? 1 N N S -23.381 14.298 5.195 -23.381 14.298 5.195 N03 QQ7 5 QQ7 N04 N4 N ? 1 N N N -21.114 15.161 4.924 -21.114 15.161 4.924 N04 QQ7 6 QQ7 C03 C3 C ? 1 N N N -23.674 13.229 4.283 -23.674 13.229 4.283 C03 QQ7 7 QQ7 C04 C4 C ? 1 N N N -24.436 16.391 7.962 -24.436 16.391 7.962 C04 QQ7 8 QQ7 C05 C5 C ? 1 N N N -24.148 14.550 6.328 -24.148 14.550 6.328 C05 QQ7 9 QQ7 C06 C6 C ? 1 N N N -20.386 14.477 3.894 -20.386 14.477 3.894 C06 QQ7 10 QQ7 C07 C7 C ? 1 N N N -21.152 17.644 7.569 -21.152 17.644 7.569 C07 QQ7 11 QQ7 C08 C8 C ? 1 N N N -20.488 15.942 5.892 -20.488 15.942 5.892 C08 QQ7 12 QQ7 O01 O1 O ? 1 N N N -25.100 13.888 6.697 -25.100 13.888 6.697 O01 QQ7 13 QQ7 O02 O2 O ? 1 N N N -19.286 16.102 6.005 -19.286 16.102 6.005 O02 QQ7 14 QQ7 N05 N5 N ? 1 N N R -22.692 12.184 4.250 -22.692 12.184 4.250 N05 QQ7 15 QQ7 N06 N6 N ? 1 N N N -20.422 13.046 3.980 -20.422 13.046 3.980 N06 QQ7 16 QQ7 C09 C9 C ? 1 N N N -21.486 12.233 3.481 -21.486 12.233 3.481 C09 QQ7 17 QQ7 C10 C10 C ? 1 N N N -22.954 10.892 4.692 -22.954 10.892 4.692 C10 QQ7 18 QQ7 C11 C11 C ? 1 N N N -19.294 12.279 4.259 -19.294 12.279 4.259 C11 QQ7 19 QQ7 O03 O3 O ? 1 N N N -18.182 12.720 4.498 -18.182 12.720 4.498 O03 QQ7 20 QQ7 N07 N7 N ? 1 N N N -19.610 10.937 4.081 -19.610 10.937 4.081 N07 QQ7 21 QQ7 O04 O4 O ? 1 N N N -24.001 10.512 5.188 -24.001 10.512 5.188 O04 QQ7 22 QQ7 N08 N8 N ? 1 N N S -21.881 10.077 4.350 -21.881 10.077 4.350 N08 QQ7 23 QQ7 C12 C12 C ? 1 N N N -20.928 10.783 3.549 -20.928 10.783 3.549 C12 QQ7 24 QQ7 C13 C13 C ? 1 N N N -18.622 9.899 4.110 -18.622 9.899 4.110 C13 QQ7 25 QQ7 C14 C14 C ? 1 N N N -21.908 8.652 4.501 -21.908 8.652 4.501 C14 QQ7 26 QQ7 N09 N9 N ? 1 N N R -21.007 8.134 5.488 -21.007 8.134 5.488 N09 QQ7 27 QQ7 N10 N10 N ? 1 N N N -18.737 8.993 5.217 -18.737 8.993 5.217 N10 QQ7 28 QQ7 N11 N11 N ? 1 N N S -23.718 16.446 9.204 -23.718 16.446 9.204 N11 QQ7 29 QQ7 N12 N12 N ? 1 N N N -21.449 17.310 8.930 -21.449 17.310 8.930 N12 QQ7 30 QQ7 C15 C15 C ? 1 N N N -19.620 7.871 5.254 -19.620 7.871 5.254 C15 QQ7 31 QQ7 C16 C16 C ? 1 N N N -17.781 8.914 6.223 -17.781 8.914 6.223 C16 QQ7 32 QQ7 C17 C17 C ? 1 N N N -21.442 7.529 6.661 -21.442 7.529 6.661 C17 QQ7 33 QQ7 O05 O5 O ? 1 N N N -16.785 9.612 6.312 -16.785 9.612 6.312 O05 QQ7 34 QQ7 N13 N13 N ? 1 N N N -18.074 7.823 7.034 -18.074 7.823 7.034 N13 QQ7 35 QQ7 O06 O6 O ? 1 N N N -22.604 7.408 7.006 -22.604 7.408 7.006 O06 QQ7 36 QQ7 N14 N14 N ? 1 N N S -20.344 6.963 7.304 -20.344 6.963 7.304 N14 QQ7 37 QQ7 C18 C18 C ? 1 N N N -19.167 7.065 6.503 -19.167 7.065 6.503 C18 QQ7 38 QQ7 C19 C19 C ? 1 N N N -22.743 17.438 9.528 -22.743 17.438 9.528 C19 QQ7 39 QQ7 C20 C20 C ? 1 N N N -24.121 15.747 10.337 -24.121 15.747 10.337 C20 QQ7 40 QQ7 C21 C21 C ? 1 N N N -20.465 17.141 9.896 -20.465 17.141 9.896 C21 QQ7 41 QQ7 O07 O7 O ? 1 N N N -19.263 17.210 9.703 -19.263 17.210 9.703 O07 QQ7 42 QQ7 N15 N15 N ? 1 N N N -21.074 17.019 11.140 -21.074 17.019 11.140 N15 QQ7 43 QQ7 O08 O8 O ? 1 N N N -25.077 14.991 10.400 -25.077 14.991 10.400 O08 QQ7 44 QQ7 N16 N16 N ? 1 N N R -23.342 16.154 11.412 -23.342 16.154 11.412 N16 QQ7 45 QQ7 C22 C22 C ? 1 N N N -22.484 17.240 11.048 -22.484 17.240 11.048 C22 QQ7 46 QQ7 N17 N17 N ? 1 N N N -20.364 15.769 13.083 -20.364 15.769 13.083 N17 QQ7 47 QQ7 N18 N18 N ? 1 N N S -22.633 14.904 13.356 -22.633 14.904 13.356 N18 QQ7 48 QQ7 C23 C23 C ? 1 N N N -19.237 14.974 13.257 -19.237 14.974 13.257 C23 QQ7 49 QQ7 C24 C24 C ? 1 N N N -21.421 15.365 13.958 -21.421 15.365 13.958 C24 QQ7 50 QQ7 C25 C25 C ? 1 N N N -22.895 13.585 13.699 -22.895 13.585 13.699 C25 QQ7 51 QQ7 O09 O9 O ? 1 N N N -23.946 12.996 13.507 -23.946 12.996 13.507 O09 QQ7 52 QQ7 N19 N19 N ? 1 N N R -21.815 13.089 14.419 -21.815 13.089 14.419 N19 QQ7 53 QQ7 O10 O10 O ? 1 N N N -18.130 15.207 12.800 -18.130 15.207 12.800 O10 QQ7 54 QQ7 N20 N20 N ? 1 N N N -19.545 13.949 14.144 -19.545 13.949 14.144 N20 QQ7 55 QQ7 C26 C26 C ? 1 N N N -21.840 11.812 15.077 -21.840 11.812 15.077 C26 QQ7 56 QQ7 C27 C27 C ? 1 N N N -20.856 14.116 14.690 -20.856 14.116 14.690 C27 QQ7 57 QQ7 C28 C28 C ? 1 N N N -18.553 13.061 14.678 -18.553 13.061 14.678 C28 QQ7 58 QQ7 N21 N21 N ? 1 N N S -20.948 10.836 14.526 -20.948 10.836 14.526 N21 QQ7 59 QQ7 N22 N22 N ? 1 N N N -18.677 11.697 14.252 -18.677 11.697 14.252 N22 QQ7 60 QQ7 C29 C29 C ? 1 N N N -21.394 9.687 13.883 -21.394 9.687 13.883 C29 QQ7 61 QQ7 C30 C30 C ? 1 N N N -19.608 10.791 14.812 -19.608 10.791 14.812 C30 QQ7 62 QQ7 C31 C31 C ? 1 N N N -17.734 11.075 13.439 -17.734 11.075 13.439 C31 QQ7 63 QQ7 O11 O11 O ? 1 N N N -16.743 11.607 12.971 -16.743 11.607 12.971 O11 QQ7 64 QQ7 N23 N23 N ? 1 N N N -18.033 9.718 13.368 -18.033 9.718 13.368 N23 QQ7 65 QQ7 O12 O12 O ? 1 N N N -22.559 9.399 13.678 -22.559 9.399 13.678 O12 QQ7 66 QQ7 N24 N24 N ? 1 N N R -20.302 8.857 13.644 -20.302 8.857 13.644 N24 QQ7 67 QQ7 C32 C32 C ? 1 N N N -17.154 8.763 12.761 -17.154 8.763 12.761 C32 QQ7 68 QQ7 C33 C33 C ? 1 N N N -20.440 7.516 13.157 -20.440 7.516 13.157 C33 QQ7 69 QQ7 C34 C34 C ? 1 N N N -19.114 9.382 14.241 -19.114 9.382 14.241 C34 QQ7 70 QQ7 N25 N25 N ? 1 N N S -19.930 7.300 11.834 -19.930 7.300 11.834 N25 QQ7 71 QQ7 N26 N26 N ? 1 N N N -17.657 8.160 11.560 -17.657 8.160 11.560 N26 QQ7 72 QQ7 C35 C35 C ? 1 N N N -20.747 6.993 10.752 -20.747 6.993 10.752 C35 QQ7 73 QQ7 C36 C36 C ? 1 N N N -18.556 7.047 11.532 -18.556 7.047 11.532 C36 QQ7 74 QQ7 C37 C37 C ? 1 N N N -17.088 8.377 10.312 -17.088 8.377 10.312 C37 QQ7 75 QQ7 O13 O13 O ? 1 N N N -16.145 9.115 10.084 -16.145 9.115 10.084 O13 QQ7 76 QQ7 N27 N27 N ? 1 N N N -17.673 7.513 9.394 -17.673 7.513 9.394 N27 QQ7 77 QQ7 O O14 O ? 1 N N N -21.963 6.914 10.784 -21.963 6.914 10.784 O QQ7 78 QQ7 N N28 N ? 1 N N R -19.944 6.655 9.668 -19.944 6.655 9.668 N QQ7 79 QQ7 C38 C38 C ? 1 N N N -18.564 6.599 10.042 -18.564 6.599 10.042 C38 QQ7 80 QQ7 C39 C39 C ? 1 N N N -20.334 17.014 12.369 -20.334 17.014 12.369 C39 QQ7 81 QQ7 C40 C40 C ? 1 N N N -23.620 15.763 12.764 -23.620 15.763 12.764 C40 QQ7 82 QQ7 C41 C41 C ? 1 N N N -20.474 6.110 8.450 -20.474 6.110 8.450 C41 QQ7 83 QQ7 C C42 C ? 1 N N N -17.187 7.353 8.056 -17.187 7.353 8.056 C QQ7 84 QQ7 H1 H1 H ? 1 N N N -23.173 17.396 5.829 -23.173 17.396 5.829 H1 QQ7 85 QQ7 H2 H2 H ? 1 N N N -22.758 15.709 3.867 -22.758 15.709 3.867 H2 QQ7 86 QQ7 H3 H3 H ? 1 N N N -23.741 13.659 3.273 -23.741 13.659 3.273 H3 QQ7 87 QQ7 H4 H4 H ? 1 N N N -24.631 12.781 4.588 -24.631 12.781 4.588 H4 QQ7 88 QQ7 H5 H5 H ? 1 N N N -24.652 17.425 7.654 -24.652 17.425 7.654 H5 QQ7 89 QQ7 H6 H6 H ? 1 N N N -25.364 15.827 8.136 -25.364 15.827 8.136 H6 QQ7 90 QQ7 H7 H7 H ? 1 N N N -19.334 14.790 3.963 -19.334 14.790 3.963 H7 QQ7 91 QQ7 H8 H8 H ? 1 N N N -20.823 14.765 2.927 -20.823 14.765 2.927 H8 QQ7 92 QQ7 H9 H9 H ? 1 N N N -20.073 17.848 7.502 -20.073 17.848 7.502 H9 QQ7 93 QQ7 H10 H10 H ? 1 N N N -21.741 18.535 7.306 -21.741 18.535 7.306 H10 QQ7 94 QQ7 H11 H11 H ? 1 N N N -21.760 12.652 2.502 -21.760 12.652 2.502 H11 QQ7 95 QQ7 H12 H12 H ? 1 N N N -20.820 10.209 2.617 -20.820 10.209 2.617 H12 QQ7 96 QQ7 H13 H13 H ? 1 N N N -18.723 9.313 3.185 -18.723 9.313 3.185 H13 QQ7 97 QQ7 H14 H14 H ? 1 N N N -17.634 10.378 4.169 -17.633 10.378 4.169 H14 QQ7 98 QQ7 H15 H15 H ? 1 N N N -22.928 8.366 4.796 -22.928 8.366 4.796 H15 QQ7 99 QQ7 H16 H16 H ? 1 N N N -21.635 8.207 3.533 -21.635 8.208 3.533 H16 QQ7 100 QQ7 H17 H17 H ? 1 N N N -19.557 7.397 4.263 -19.557 7.397 4.264 H17 QQ7 101 QQ7 H18 H18 H ? 1 N N N -18.796 6.038 6.368 -18.796 6.038 6.368 H18 QQ7 102 QQ7 H19 H19 H ? 1 N N N -23.151 18.397 9.177 -23.151 18.397 9.177 H19 QQ7 103 QQ7 H20 H20 H ? 1 N N N -22.714 18.064 11.739 -22.714 18.064 11.739 H20 QQ7 104 QQ7 H21 H21 H ? 1 N N N -21.689 16.253 14.549 -21.689 16.253 14.549 H21 QQ7 105 QQ7 H22 H22 H ? 1 N N N -21.556 11.971 16.128 -21.556 11.971 16.128 H22 QQ7 106 QQ7 H23 H23 H ? 1 N N N -22.862 11.414 14.998 -22.862 11.414 14.998 H23 QQ7 107 QQ7 H24 H24 H ? 1 N N N -20.733 14.148 15.783 -20.733 14.148 15.783 H24 QQ7 108 QQ7 H25 H25 H ? 1 N N N -17.567 13.425 14.354 -17.567 13.425 14.354 H25 QQ7 109 QQ7 H26 H26 H ? 1 N N N -18.642 13.079 15.774 -18.642 13.079 15.774 H26 QQ7 110 QQ7 H27 H27 H ? 1 N N N -19.596 11.024 15.887 -19.597 11.024 15.887 H27 QQ7 111 QQ7 H28 H28 H ? 1 N N N -16.977 7.959 13.491 -16.977 7.959 13.491 H28 QQ7 112 QQ7 H29 H29 H ? 1 N N N -16.218 9.283 12.508 -16.218 9.283 12.508 H29 QQ7 113 QQ7 H30 H30 H ? 1 N N N -21.513 7.272 13.146 -21.513 7.272 13.146 H30 QQ7 114 QQ7 H31 H31 H ? 1 N N N -19.889 6.853 13.841 -19.889 6.853 13.840 H31 QQ7 115 QQ7 H32 H32 H ? 1 N N N -18.722 8.617 14.927 -18.722 8.616 14.927 H32 QQ7 116 QQ7 H33 H33 H ? 1 N N N -18.199 6.344 12.299 -18.199 6.344 12.299 H33 QQ7 117 QQ7 H34 H34 H ? 1 N N N -18.212 5.589 9.787 -18.212 5.589 9.787 H34 QQ7 118 QQ7 H35 H35 H ? 1 N N N -19.284 17.238 12.129 -19.284 17.238 12.129 H35 QQ7 119 QQ7 H36 H36 H ? 1 N N N -20.765 17.786 13.023 -20.765 17.786 13.023 H36 QQ7 120 QQ7 H37 H37 H ? 1 N N N -23.677 16.677 13.373 -23.677 16.677 13.373 H37 QQ7 121 QQ7 H38 H38 H ? 1 N N N -24.579 15.224 12.767 -24.579 15.224 12.767 H38 QQ7 122 QQ7 H39 H39 H ? 1 N N N -21.546 5.920 8.606 -21.546 5.919 8.606 H39 QQ7 123 QQ7 H40 H40 H ? 1 N N N -19.932 5.177 8.237 -19.932 5.177 8.237 H40 QQ7 124 QQ7 H41 H41 H ? 1 N N N -17.020 6.279 7.887 -17.020 6.279 7.886 H41 QQ7 125 QQ7 H42 H42 H ? 1 N N N -16.248 7.919 7.971 -16.248 7.919 7.971 H42 QQ7 126 # 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 QQ7 C09 C12 SING N N 1 QQ7 C09 N06 SING N N 2 QQ7 C09 N05 SING N N 3 QQ7 C12 N07 SING N N 4 QQ7 C12 N08 SING N N 5 QQ7 C06 N06 SING N N 6 QQ7 C06 N04 SING N N 7 QQ7 N06 C11 SING N N 8 QQ7 N07 C13 SING N N 9 QQ7 N07 C11 SING N N 10 QQ7 C13 N10 SING N N 11 QQ7 N05 C03 SING N N 12 QQ7 N05 C10 SING N N 13 QQ7 C11 O03 DOUB N N 14 QQ7 C03 N03 SING N N 15 QQ7 N08 C14 SING N N 16 QQ7 N08 C10 SING N N 17 QQ7 C14 N09 SING N N 18 QQ7 C10 O04 DOUB N N 19 QQ7 C02 N04 SING N N 20 QQ7 C02 N03 SING N N 21 QQ7 C02 C01 SING N N 22 QQ7 N04 C08 SING N N 23 QQ7 N03 C05 SING N N 24 QQ7 N10 C15 SING N N 25 QQ7 N10 C16 SING N N 26 QQ7 C15 N09 SING N N 27 QQ7 C15 C18 SING N N 28 QQ7 N09 C17 SING N N 29 QQ7 C08 O02 DOUB N N 30 QQ7 C08 N02 SING N N 31 QQ7 C01 N02 SING N N 32 QQ7 C01 N01 SING N N 33 QQ7 C16 O05 DOUB N N 34 QQ7 C16 N13 SING N N 35 QQ7 C05 O01 DOUB N N 36 QQ7 C05 N01 SING N N 37 QQ7 C18 N13 SING N N 38 QQ7 C18 N14 SING N N 39 QQ7 N02 C07 SING N N 40 QQ7 C17 O06 DOUB N N 41 QQ7 C17 N14 SING N N 42 QQ7 N01 C04 SING N N 43 QQ7 N13 C SING N N 44 QQ7 N14 C41 SING N N 45 QQ7 C07 N12 SING N N 46 QQ7 C04 N11 SING N N 47 QQ7 C N27 SING N N 48 QQ7 C41 N SING N N 49 QQ7 N12 C19 SING N N 50 QQ7 N12 C21 SING N N 51 QQ7 N11 C19 SING N N 52 QQ7 N11 C20 SING N N 53 QQ7 N27 C38 SING N N 54 QQ7 N27 C37 SING N N 55 QQ7 C19 C22 SING N N 56 QQ7 N C38 SING N N 57 QQ7 N C35 SING N N 58 QQ7 O07 C21 DOUB N N 59 QQ7 C21 N15 SING N N 60 QQ7 C38 C36 SING N N 61 QQ7 O13 C37 DOUB N N 62 QQ7 C37 N26 SING N N 63 QQ7 C20 O08 DOUB N N 64 QQ7 C20 N16 SING N N 65 QQ7 C35 O DOUB N N 66 QQ7 C35 N25 SING N N 67 QQ7 C22 N15 SING N N 68 QQ7 C22 N16 SING N N 69 QQ7 N15 C39 SING N N 70 QQ7 N16 C40 SING N N 71 QQ7 C36 N26 SING N N 72 QQ7 C36 N25 SING N N 73 QQ7 N26 C32 SING N N 74 QQ7 N25 C33 SING N N 75 QQ7 C39 N17 SING N N 76 QQ7 C32 N23 SING N N 77 QQ7 C40 N18 SING N N 78 QQ7 O10 C23 DOUB N N 79 QQ7 O11 C31 DOUB N N 80 QQ7 N17 C23 SING N N 81 QQ7 N17 C24 SING N N 82 QQ7 C33 N24 SING N N 83 QQ7 C23 N20 SING N N 84 QQ7 N18 C25 SING N N 85 QQ7 N18 C24 SING N N 86 QQ7 N23 C31 SING N N 87 QQ7 N23 C34 SING N N 88 QQ7 C31 N22 SING N N 89 QQ7 O09 C25 DOUB N N 90 QQ7 N24 C29 SING N N 91 QQ7 N24 C34 SING N N 92 QQ7 O12 C29 DOUB N N 93 QQ7 C25 N19 SING N N 94 QQ7 C29 N21 SING N N 95 QQ7 C24 C27 SING N N 96 QQ7 N20 C28 SING N N 97 QQ7 N20 C27 SING N N 98 QQ7 C34 C30 SING N N 99 QQ7 N22 C28 SING N N 100 QQ7 N22 C30 SING N N 101 QQ7 N19 C27 SING N N 102 QQ7 N19 C26 SING N N 103 QQ7 N21 C30 SING N N 104 QQ7 N21 C26 SING N N 105 QQ7 C01 H1 SING N N 106 QQ7 C02 H2 SING N N 107 QQ7 C03 H3 SING N N 108 QQ7 C03 H4 SING N N 109 QQ7 C04 H5 SING N N 110 QQ7 C04 H6 SING N N 111 QQ7 C06 H7 SING N N 112 QQ7 C06 H8 SING N N 113 QQ7 C07 H9 SING N N 114 QQ7 C07 H10 SING N N 115 QQ7 C09 H11 SING N N 116 QQ7 C12 H12 SING N N 117 QQ7 C13 H13 SING N N 118 QQ7 C13 H14 SING N N 119 QQ7 C14 H15 SING N N 120 QQ7 C14 H16 SING N N 121 QQ7 C15 H17 SING N N 122 QQ7 C18 H18 SING N N 123 QQ7 C19 H19 SING N N 124 QQ7 C22 H20 SING N N 125 QQ7 C24 H21 SING N N 126 QQ7 C26 H22 SING N N 127 QQ7 C26 H23 SING N N 128 QQ7 C27 H24 SING N N 129 QQ7 C28 H25 SING N N 130 QQ7 C28 H26 SING N N 131 QQ7 C30 H27 SING N N 132 QQ7 C32 H28 SING N N 133 QQ7 C32 H29 SING N N 134 QQ7 C33 H30 SING N N 135 QQ7 C33 H31 SING N N 136 QQ7 C34 H32 SING N N 137 QQ7 C36 H33 SING N N 138 QQ7 C38 H34 SING N N 139 QQ7 C39 H35 SING N N 140 QQ7 C39 H36 SING N N 141 QQ7 C40 H37 SING N N 142 QQ7 C40 H38 SING N N 143 QQ7 C41 H39 SING N N 144 QQ7 C41 H40 SING N N 145 QQ7 C H41 SING N N 146 QQ7 C H42 SING N N 147 # 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 QQ7 SMILES_CANONICAL CACTVS 3.352 ;O=C1[N@@]2C[N@]3C4C5[N@](C[N@]6C7C8[N@](C[N@]9C%10C%11[N@](C[N@]%12C%13C%14[N@](C[N@]%15C%16C%17[N@](C[N@]%18C%19C%20[N@](C[N@]1C%21C2N%22CN4C(=O)N5CN7C(=O)N8CN%10C(=O)N%11CN%13C(=O)N%14CN%16C(=O)N%17CN%19C(=O)N%20CN%21C%22=O)C%18=O)C%15=O)C%12=O)C9=O)C6=O)C3=O ; QQ7 SMILES CACTVS 3.352 "O=C1[N]2C[N]3C4C5[N](C[N]6C7C8[N](C[N]9C%10C%11[N](C[N]%12C%13C%14[N](C[N]%15C%16C%17[N](C[N]%18C%19C%20[N](C[N]1C%21C2N%22CN4C(=O)N5CN7C(=O)N8CN%10C(=O)N%11CN%13C(=O)N%14CN%16C(=O)N%17CN%19C(=O)N%20CN%21C%22=O)C%18=O)C%15=O)C%12=O)C9=O)C6=O)C3=O" QQ7 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "C1N2C3C4N(C2=O)CN5C6C7N(C5=O)CN8C9C2N(C8=O)CN5C8C%10N(C5=O)CN5C%11C%12N(C5=O)CN5C%13C%14N(C5=O)CN5C%15C(N1C5=O)N1CN3C(=O)N4CN6C(=O)N7CN9C(=O)N2CN8C(=O)N%10CN%11C(=O)N%12CN%13C(=O)N%14CN%15C1=O" QQ7 SMILES "OpenEye OEToolkits" 1.7.0 "C1N2C3C4N(C2=O)CN5C6C7N(C5=O)CN8C9C2N(C8=O)CN5C8C%10N(C5=O)CN5C%11C%12N(C5=O)CN5C%13C%14N(C5=O)CN5C%15C(N1C5=O)N1CN3C(=O)N4CN6C(=O)N7CN9C(=O)N2CN8C(=O)N%10CN%11C(=O)N%12CN%13C(=O)N%14CN%15C1=O" QQ7 InChI InChI 1.03 ;InChI=1S/C42H42N28O14/c71-29-43-1-44-16-18-48(30(44)72)4-52-20-22-56(34(52)76)8-60-24-26-64(38(60)80)12-68-28-27-67(41(68)83)11-63-25-23-59(37(63)79)7-55-21-19-51(33(55)75)3-47(29)17-15(43)45-2-46(16)32(74)50(18)6-54(20)36(78)58(22)10-62(24)40(82)66(26)14-70(28)42(84)69(27)13-65(25)39(81)61(23)9-57(21)35(77)53(19)5-49(17)31(45)73/h15-28H,1-14H2/t15-,16+,17+,18-,19-,20+,21+,22-,23-,24+,25+,26-,27-,28+ ; QQ7 InChIKey InChI 1.03 ZDOBFUIMGBWEAB-XGFHMVPTSA-N # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site QQ7 "Create component" 2010-02-01 RCSB QQ7 "Modify descriptor" 2011-06-04 RCSB #