data_DUU # _chem_comp.id DUU _chem_comp.name "1-[(10~{R},17~{S},20~{S})-17,20-bis(4-azanylbutyl)-4,9,16,19,22-pentakis(oxidanylidene)-3,8,15,18,21-pentazabicyclo[22.2.2]octacosa-1(26),24,27-trien-10-yl]guanidine" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C32 H54 N10 O5" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2019-09-03 _chem_comp.pdbx_modified_date 2020-06-12 _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 658.835 _chem_comp.one_letter_code ? _chem_comp.three_letter_code ? _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 6KK3 _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site PDBJ # # 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 DUU C10 C1 C 0 1 N N N -9.105 5.643 -14.858 -2.679 -2.553 0.059 C10 DUU 1 DUU N12 N1 N 0 1 N N N -9.688 4.732 -15.858 -2.366 -3.711 0.702 N12 DUU 2 DUU C13 C2 C 0 1 N N N -10.211 5.284 -17.158 -1.272 -4.515 0.121 C13 DUU 3 DUU C15 C3 C 0 1 N N N -7.806 5.423 -17.768 1.213 -4.772 0.053 C15 DUU 4 DUU C17 C4 C 0 1 N N R -5.523 6.284 -18.556 3.675 -4.346 0.104 C17 DUU 5 DUU C22 C5 C 0 1 N N N -5.525 7.795 -18.275 4.371 -3.182 0.759 C22 DUU 6 DUU C26 C6 C 0 1 N N N -4.596 10.082 -21.098 5.547 -0.302 0.399 C26 DUU 7 DUU C28 C7 C 0 1 N N N -2.254 10.432 -20.126 5.237 2.117 0.843 C28 DUU 8 DUU C01 C8 C 0 1 N N S -4.991 3.476 -13.899 -3.462 2.033 -0.094 C01 DUU 9 DUU C02 C9 C 0 1 N N N -6.536 3.457 -13.799 -3.491 0.690 0.587 C02 DUU 10 DUU C04 C10 C 0 1 N N S -8.608 4.980 -13.569 -3.802 -1.699 0.589 C04 DUU 11 DUU C05 C11 C 0 1 N N N -8.886 5.812 -12.303 -5.136 -2.418 0.380 C05 DUU 12 DUU C06 C12 C 0 1 N N N -8.252 5.097 -11.057 -6.260 -1.608 1.029 C06 DUU 13 DUU C07 C13 C 0 1 N N N -8.963 3.766 -10.627 -7.594 -2.327 0.821 C07 DUU 14 DUU C08 C14 C 0 1 N N N -8.471 3.436 -9.192 -8.717 -1.516 1.470 C08 DUU 15 DUU C14 C15 C 0 1 N N N -9.210 4.911 -18.283 0.043 -4.131 0.802 C14 DUU 16 DUU C16 C16 C 0 1 N N N -6.859 5.653 -18.947 2.459 -4.751 0.940 C16 DUU 17 DUU C19 C17 C 0 1 N N N -3.291 5.563 -19.625 3.361 -4.844 -2.285 C19 DUU 18 DUU C25 C18 C 0 1 N N N -5.062 8.657 -20.644 6.171 -1.592 0.934 C25 DUU 19 DUU C27 C19 C 0 1 N N N -3.056 10.093 -21.434 5.706 0.813 1.435 C27 DUU 20 DUU C31 C20 C 0 1 N N N -0.448 9.786 -18.420 4.658 4.454 1.005 C31 DUU 21 DUU C32 C21 C 0 1 Y N N -1.043 8.940 -17.241 3.153 4.508 1.078 C32 DUU 22 DUU C33 C22 C 0 1 Y N N -2.249 9.384 -16.686 2.403 4.547 -0.082 C33 DUU 23 DUU C34 C23 C 0 1 Y N N -2.831 8.676 -15.639 1.023 4.599 -0.012 C34 DUU 24 DUU C35 C24 C 0 1 Y N N -2.236 7.530 -15.142 0.394 4.615 1.219 C35 DUU 25 DUU C36 C25 C 0 1 Y N N -1.025 7.053 -15.691 1.146 4.569 2.379 C36 DUU 26 DUU C37 C26 C 0 1 Y N N -0.434 7.776 -16.755 2.525 4.518 2.309 C37 DUU 27 DUU C38 C27 C 0 1 N N N -3.031 6.872 -14.001 -1.108 4.687 1.307 C38 DUU 28 DUU C39 C28 C 0 1 N N N -3.649 5.527 -14.492 -1.732 3.638 0.424 C39 DUU 29 DUU C43 C29 C 0 1 N N N -4.510 2.341 -12.947 -2.608 1.947 -1.360 C43 DUU 30 DUU C44 C30 C 0 1 N N N -3.014 2.332 -12.490 -2.759 3.238 -2.167 C44 DUU 31 DUU C45 C31 C 0 1 N N N -2.865 1.698 -11.039 -1.796 3.213 -3.355 C45 DUU 32 DUU C46 C32 C 0 1 N N N -1.367 1.287 -10.780 -1.947 4.505 -4.162 C46 DUU 33 DUU N03 N2 N 0 1 N N N -7.170 4.801 -13.691 -3.809 -0.416 -0.149 N03 DUU 34 DUU N09 N3 N 0 1 N N N -8.836 2.096 -8.751 -9.998 -2.207 1.269 N09 DUU 35 DUU N18 N4 N 0 1 N N N -4.719 5.820 -19.694 3.236 -3.960 -1.240 N18 DUU 36 DUU N20 N5 N 0 1 N N N -2.632 5.752 -18.558 2.949 -4.481 -3.545 N20 DUU 37 DUU N21 N6 N 0 1 N N N -2.621 5.111 -20.818 3.869 -6.027 -2.080 N21 DUU 38 DUU N24 N7 N 0 1 N N N -5.296 8.857 -19.239 5.552 -2.741 0.236 N24 DUU 39 DUU N30 N8 N 0 1 N N N -1.224 9.495 -19.655 5.123 3.209 1.646 N30 DUU 40 DUU N41 N9 N 0 1 N N N -4.445 4.756 -13.505 -2.879 3.028 0.829 N41 DUU 41 DUU N47 N10 N 0 1 N N N -1.144 0.813 -9.405 -1.022 4.481 -5.302 N47 DUU 42 DUU O11 O1 O 0 1 N N N -9.017 6.826 -15.049 -2.058 -2.209 -0.924 O11 DUU 43 DUU O23 O2 O 0 1 N N N -5.691 8.141 -17.140 3.890 -2.645 1.735 O23 DUU 44 DUU O29 O3 O 0 1 N N N -2.466 11.436 -19.523 4.964 2.192 -0.336 O29 DUU 45 DUU O40 O4 O 0 1 N N N -3.491 5.130 -15.623 -1.218 3.342 -0.634 O40 DUU 46 DUU O42 O5 O 0 1 N N N -7.151 2.432 -13.783 -3.237 0.591 1.769 O42 DUU 47 DUU H121 H1 H 0 0 N N N -9.736 3.750 -15.674 -2.837 -3.994 1.501 H121 DUU 48 DUU H132 H2 H 0 0 N N N -10.301 6.378 -17.088 -1.472 -5.574 0.283 H132 DUU 49 DUU H131 H3 H 0 0 N N N -11.197 4.848 -17.378 -1.202 -4.316 -0.949 H131 DUU 50 DUU H151 H4 H 0 0 N N N -7.370 4.671 -17.094 0.962 -5.803 -0.197 H151 DUU 51 DUU H152 H5 H 0 0 N N N -7.942 6.368 -17.223 1.409 -4.214 -0.862 H152 DUU 52 DUU H171 H6 H 0 0 N N N -5.166 5.777 -17.647 4.363 -5.188 0.033 H171 DUU 53 DUU H262 H7 H 0 0 N N N -4.792 10.800 -20.288 6.049 -0.013 -0.525 H262 DUU 54 DUU H261 H8 H 0 0 N N N -5.162 10.377 -21.994 4.488 -0.465 0.201 H261 DUU 55 DUU H011 H9 H 0 0 N N N -4.693 3.230 -14.929 -4.477 2.331 -0.357 H011 DUU 56 DUU H041 H10 H 0 0 N N N -9.098 4.001 -13.462 -3.649 -1.512 1.652 H041 DUU 57 DUU H052 H11 H 0 0 N N N -8.442 6.812 -12.417 -5.331 -2.520 -0.688 H052 DUU 58 DUU H051 H12 H 0 0 N N N -9.972 5.907 -12.158 -5.091 -3.407 0.837 H051 DUU 59 DUU H061 H13 H 0 0 N N N -7.204 4.863 -11.294 -6.065 -1.507 2.097 H061 DUU 60 DUU H062 H14 H 0 0 N N N -8.289 5.794 -10.207 -6.305 -0.619 0.573 H062 DUU 61 DUU H072 H15 H 0 0 N N N -10.055 3.902 -10.631 -7.789 -2.428 -0.247 H072 DUU 62 DUU H071 H16 H 0 0 N N N -8.692 2.953 -11.316 -7.549 -3.316 1.277 H071 DUU 63 DUU H081 H17 H 0 0 N N N -7.375 3.524 -9.170 -8.522 -1.415 2.537 H081 DUU 64 DUU H082 H18 H 0 0 N N N -8.912 4.165 -8.496 -8.762 -0.528 1.013 H082 DUU 65 DUU H141 H19 H 0 0 N N N -9.482 5.411 -19.224 0.155 -3.046 0.790 H141 DUU 66 DUU H142 H20 H 0 0 N N N -9.191 3.822 -18.438 0.034 -4.483 1.833 H142 DUU 67 DUU H161 H21 H 0 0 N N N -7.358 6.318 -19.667 2.318 -4.033 1.748 H161 DUU 68 DUU H162 H22 H 0 0 N N N -6.657 4.682 -19.423 2.622 -5.744 1.361 H162 DUU 69 DUU H251 H23 H 0 0 N N N -5.982 8.352 -21.164 7.244 -1.585 0.747 H251 DUU 70 DUU H252 H24 H 0 0 N N N -4.277 7.905 -20.816 5.984 -1.672 2.005 H252 DUU 71 DUU H272 H25 H 0 0 N N N -2.752 9.104 -21.808 5.109 0.578 2.316 H272 DUU 72 DUU H271 H26 H 0 0 N N N -2.851 10.854 -22.201 6.755 0.899 1.719 H271 DUU 73 DUU H312 H27 H 0 0 N N N 0.607 9.516 -18.574 4.974 4.468 -0.038 H312 DUU 74 DUU H311 H28 H 0 0 N N N -0.521 10.857 -18.181 5.080 5.314 1.525 H311 DUU 75 DUU H331 H29 H 0 0 N N N -2.726 10.274 -17.069 2.895 4.536 -1.044 H331 DUU 76 DUU H341 H30 H 0 0 N N N -3.758 9.025 -15.209 0.437 4.630 -0.918 H341 DUU 77 DUU H361 H31 H 0 0 N N N -0.560 6.157 -15.308 0.654 4.575 3.341 H361 DUU 78 DUU H371 H32 H 0 0 N N N 0.490 7.429 -17.194 3.112 4.485 3.215 H371 DUU 79 DUU H381 H33 H 0 0 N N N -2.358 6.676 -13.153 -1.418 4.521 2.339 H381 DUU 80 DUU H382 H34 H 0 0 N N N -3.837 7.548 -13.681 -1.442 5.674 0.986 H382 DUU 81 DUU H431 H35 H 0 0 N N N -5.127 2.397 -12.038 -1.562 1.812 -1.084 H431 DUU 82 DUU H432 H36 H 0 0 N N N -4.698 1.386 -13.459 -2.936 1.101 -1.964 H432 DUU 83 DUU H441 H37 H 0 0 N N N -2.423 1.739 -13.204 -3.783 3.320 -2.531 H441 DUU 84 DUU H442 H38 H 0 0 N N N -2.637 3.365 -12.471 -2.530 4.093 -1.531 H442 DUU 85 DUU H451 H39 H 0 0 N N N -3.175 2.437 -10.285 -0.772 3.131 -2.990 H451 DUU 86 DUU H452 H40 H 0 0 N N N -3.505 0.807 -10.964 -2.025 2.359 -3.991 H452 DUU 87 DUU H461 H41 H 0 0 N N N -1.096 0.482 -11.479 -2.971 4.587 -4.526 H461 DUU 88 DUU H462 H42 H 0 0 N N N -0.725 2.162 -10.960 -1.718 5.359 -3.526 H462 DUU 89 DUU H031 H43 H 0 0 N N N -6.584 5.611 -13.703 -4.024 -0.364 -1.093 H031 DUU 90 DUU H2 H44 H 0 1 N N N -8.493 1.944 -7.824 -9.960 -3.150 1.627 H2 DUU 91 DUU H1 H45 H 0 1 N N N -9.832 2.003 -8.757 -10.757 -1.691 1.689 H1 DUU 92 DUU H181 H47 H 0 0 N N N -5.182 5.672 -20.568 2.858 -3.079 -1.391 H181 DUU 93 DUU H3 H48 H 0 1 N N N -3.095 6.086 -17.737 2.571 -3.601 -3.697 H3 DUU 94 DUU H201 H49 H 0 0 N N N -1.649 5.567 -18.538 3.037 -5.105 -4.283 H201 DUU 95 DUU H241 H51 H 0 0 N N N -5.301 9.798 -18.900 5.959 -3.154 -0.542 H241 DUU 96 DUU H301 H52 H 0 0 N N N -1.044 8.656 -20.169 5.337 3.171 2.592 H301 DUU 97 DUU H411 H53 H 0 0 N N N -4.601 5.115 -12.585 -3.293 3.236 1.681 H411 DUU 98 DUU H4 H54 H 0 1 N N N -0.182 0.565 -9.289 -1.103 5.324 -5.851 H4 DUU 99 DUU H471 H55 H 0 0 N N N -1.381 1.539 -8.760 -0.072 4.340 -4.994 H471 DUU 100 DUU H212 H57 H 0 0 N N N -1.640 4.985 -20.672 3.957 -6.651 -2.818 H212 DUU 101 # # 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 DUU C27 C26 SING N N 1 DUU C27 C28 SING N N 2 DUU C26 C25 SING N N 3 DUU N21 C19 DOUB N N 4 DUU C25 N24 SING N N 5 DUU C28 N30 SING N N 6 DUU C28 O29 DOUB N N 7 DUU N18 C19 SING N N 8 DUU N18 C17 SING N N 9 DUU N30 C31 SING N N 10 DUU C19 N20 SING N N 11 DUU N24 C22 SING N N 12 DUU C16 C17 SING N N 13 DUU C16 C15 SING N N 14 DUU C17 C22 SING N N 15 DUU C31 C32 SING N N 16 DUU C14 C15 SING N N 17 DUU C14 C13 SING N N 18 DUU C22 O23 DOUB N N 19 DUU C32 C37 DOUB Y N 20 DUU C32 C33 SING Y N 21 DUU C13 N12 SING N N 22 DUU C37 C36 SING Y N 23 DUU C33 C34 DOUB Y N 24 DUU N12 C10 SING N N 25 DUU C36 C35 DOUB Y N 26 DUU C34 C35 SING Y N 27 DUU O40 C39 DOUB N N 28 DUU C35 C38 SING N N 29 DUU O11 C10 DOUB N N 30 DUU C10 C04 SING N N 31 DUU C39 C38 SING N N 32 DUU C39 N41 SING N N 33 DUU C01 C02 SING N N 34 DUU C01 N41 SING N N 35 DUU C01 C43 SING N N 36 DUU C02 O42 DOUB N N 37 DUU C02 N03 SING N N 38 DUU N03 C04 SING N N 39 DUU C04 C05 SING N N 40 DUU C43 C44 SING N N 41 DUU C44 C45 SING N N 42 DUU C05 C06 SING N N 43 DUU C06 C07 SING N N 44 DUU C45 C46 SING N N 45 DUU C46 N47 SING N N 46 DUU C07 C08 SING N N 47 DUU C08 N09 SING N N 48 DUU N12 H121 SING N N 49 DUU C13 H132 SING N N 50 DUU C13 H131 SING N N 51 DUU C15 H151 SING N N 52 DUU C15 H152 SING N N 53 DUU C17 H171 SING N N 54 DUU C26 H262 SING N N 55 DUU C26 H261 SING N N 56 DUU C01 H011 SING N N 57 DUU C04 H041 SING N N 58 DUU C05 H052 SING N N 59 DUU C05 H051 SING N N 60 DUU C06 H061 SING N N 61 DUU C06 H062 SING N N 62 DUU C07 H072 SING N N 63 DUU C07 H071 SING N N 64 DUU C08 H081 SING N N 65 DUU C08 H082 SING N N 66 DUU C14 H141 SING N N 67 DUU C14 H142 SING N N 68 DUU C16 H161 SING N N 69 DUU C16 H162 SING N N 70 DUU C25 H251 SING N N 71 DUU C25 H252 SING N N 72 DUU C27 H272 SING N N 73 DUU C27 H271 SING N N 74 DUU C31 H312 SING N N 75 DUU C31 H311 SING N N 76 DUU C33 H331 SING N N 77 DUU C34 H341 SING N N 78 DUU C36 H361 SING N N 79 DUU C37 H371 SING N N 80 DUU C38 H381 SING N N 81 DUU C38 H382 SING N N 82 DUU C43 H431 SING N N 83 DUU C43 H432 SING N N 84 DUU C44 H441 SING N N 85 DUU C44 H442 SING N N 86 DUU C45 H451 SING N N 87 DUU C45 H452 SING N N 88 DUU C46 H461 SING N N 89 DUU C46 H462 SING N N 90 DUU N03 H031 SING N N 91 DUU N09 H2 SING N N 92 DUU N09 H1 SING N N 93 DUU N18 H181 SING N N 94 DUU N20 H3 SING N N 95 DUU N20 H201 SING N N 96 DUU N21 H212 SING N N 97 DUU N24 H241 SING N N 98 DUU N30 H301 SING N N 99 DUU N41 H411 SING N N 100 DUU N47 H4 SING N N 101 DUU N47 H471 SING N N 102 # # 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 DUU InChI InChI 1.03 "InChI=1S/C32H54N10O5/c33-16-4-1-8-24-29(45)37-18-6-3-10-25(42-32(35)36)30(46)38-19-7-11-27(43)39-21-23-14-12-22(13-15-23)20-28(44)40-26(31(47)41-24)9-2-5-17-34/h12-15,24-26H,1-11,16-21,33-34H2,(H,37,45)(H,38,46)(H,39,43)(H,40,44)(H,41,47)(H4,35,36,42)/t24-,25+,26-/m0/s1" DUU InChIKey InChI 1.03 NYYOECQKOMJJPT-NXCFDTQHSA-N DUU SMILES_CANONICAL CACTVS 3.385 "NCCCC[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)Cc2ccc(CNC(=O)CCCNC(=O)[C@@H](CCCCNC1=O)NC(N)=N)cc2" DUU SMILES CACTVS 3.385 "NCCCC[CH]1NC(=O)[CH](CCCCN)NC(=O)Cc2ccc(CNC(=O)CCCNC(=O)[CH](CCCCNC1=O)NC(N)=N)cc2" DUU SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "[H]/N=C(\N)/N[C@@H]1CCCCNC(=O)[C@@H](NC(=O)[C@@H](NC(=O)Cc2ccc(cc2)CNC(=O)CCCNC1=O)CCCCN)CCCCN" DUU SMILES "OpenEye OEToolkits" 2.0.7 "c1cc2ccc1CC(=O)NC(C(=O)NC(C(=O)NCCCCC(C(=O)NCCCC(=O)NC2)NC(=N)N)CCCCN)CCCCN" # _pdbx_chem_comp_identifier.comp_id DUU _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program "OpenEye OEToolkits" _pdbx_chem_comp_identifier.program_version 2.0.7 _pdbx_chem_comp_identifier.identifier "1-[(10~{R},17~{S},20~{S})-17,20-bis(4-azanylbutyl)-4,9,16,19,22-pentakis(oxidanylidene)-3,8,15,18,21-pentazabicyclo[22.2.2]octacosa-1(26),24,27-trien-10-yl]guanidine" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site DUU "Create component" 2019-09-03 PDBJ DUU "Other modification" 2019-09-17 PDBJ DUU "Initial release" 2020-06-17 RCSB ##