data_DT0 # _chem_comp.id DT0 _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[22.3.1]octacosa-1(27),24(28),25-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 2019-08-23 _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 DT0 _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 6KPQ _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 DT0 C10 C1 C 0 1 N N N -5.419 6.749 -18.539 -5.948 0.107 -0.956 C10 DT0 1 DT0 N12 N1 N 0 1 N N N -4.582 4.971 -20.005 -5.674 0.213 1.453 N12 DT0 2 DT0 C13 C2 C 0 1 N N N -3.145 5.099 -19.835 -7.010 0.318 1.757 C13 DT0 3 DT0 C17 C3 C 0 1 N N N -7.914 5.221 -18.230 -4.306 2.897 1.062 C17 DT0 4 DT0 C21 C4 C 0 1 N N N -9.108 5.032 -14.983 -0.140 3.968 0.975 C21 DT0 5 DT0 C24 C5 C 0 1 N N N -9.048 5.136 -12.426 1.282 4.013 -1.058 C24 DT0 6 DT0 C26 C6 C 0 1 N N N -8.601 3.297 -10.759 2.743 3.971 -3.084 C26 DT0 7 DT0 C01 C7 C 0 1 Y N N 0.629 6.972 -16.403 2.119 -6.238 -0.192 C01 DT0 8 DT0 C02 C8 C 0 1 Y N N -0.422 7.781 -16.801 1.274 -5.259 -0.679 C02 DT0 9 DT0 C03 C9 C 0 1 N N N -0.223 8.819 -17.904 -0.215 -5.556 -0.829 C03 DT0 10 DT0 C05 C10 C 0 1 N N N -2.076 9.565 -19.450 -2.251 -4.267 -0.663 C05 DT0 11 DT0 C06 C11 C 0 1 N N N -3.041 9.245 -20.590 -3.072 -3.139 -0.094 C06 DT0 12 DT0 C07 C12 C 0 1 N N N -4.391 9.904 -20.325 -4.411 -3.060 -0.830 C07 DT0 13 DT0 C08 C13 C 0 1 N N N -5.113 9.151 -19.211 -5.340 -2.090 -0.096 C08 DT0 14 DT0 C11 C14 C 0 1 N N R -5.493 5.266 -18.912 -5.170 0.726 0.176 C11 DT0 15 DT0 C16 C15 C 0 1 N N N -6.893 4.770 -19.267 -5.337 2.247 0.137 C16 DT0 16 DT0 C18 C16 C 0 1 N N N -9.212 4.449 -18.451 -3.141 3.435 0.229 C18 DT0 17 DT0 C19 C17 C 0 1 N N N -10.138 4.675 -17.257 -2.467 4.587 0.977 C19 DT0 18 DT0 C23 C18 C 0 1 N N S -8.507 4.467 -13.693 1.275 4.084 0.470 C23 DT0 19 DT0 C25 C19 C 0 1 N N N -8.234 4.715 -11.200 2.714 4.187 -1.570 C25 DT0 20 DT0 C27 C20 C 0 1 N N N -7.869 2.975 -9.456 4.175 4.145 -3.596 C27 DT0 21 DT0 C30 C21 C 0 1 N N N -6.370 3.157 -13.794 2.444 1.995 0.146 C30 DT0 22 DT0 C32 C22 C 0 1 N N S -4.846 3.085 -13.753 3.245 0.823 0.651 C32 DT0 23 DT0 C33 C23 C 0 1 N N N -4.393 2.146 -12.626 4.570 1.319 1.231 C33 DT0 24 DT0 C34 C24 C 0 1 N N N -2.982 2.445 -12.123 5.326 0.144 1.855 C34 DT0 25 DT0 C35 C25 C 0 1 N N N -2.586 1.407 -11.071 6.652 0.641 2.436 C35 DT0 26 DT0 C36 C26 C 0 1 N N N -1.420 1.938 -10.232 7.407 -0.535 3.059 C36 DT0 27 DT0 C39 C27 C 0 1 N N N -3.784 5.165 -14.744 3.420 -1.425 -0.195 C39 DT0 28 DT0 C41 C28 C 0 1 N N N -3.227 6.571 -14.536 3.687 -2.421 -1.294 C41 DT0 29 DT0 C42 C29 C 0 1 Y N N -1.858 6.709 -15.197 3.133 -3.766 -0.903 C42 DT0 30 DT0 C43 C30 C 0 1 Y N N -1.665 7.647 -16.199 1.781 -4.023 -1.035 C43 DT0 31 DT0 C44 C31 C 0 1 Y N N -0.806 5.902 -14.797 3.978 -4.746 -0.414 C44 DT0 32 DT0 C45 C32 C 0 1 Y N N 0.436 6.034 -15.401 3.471 -5.981 -0.059 C45 DT0 33 DT0 N04 N2 N 0 1 N N N -1.154 8.544 -18.984 -0.970 -4.435 -0.235 N04 DT0 34 DT0 N09 N3 N 0 1 N N N -5.191 7.747 -19.569 -6.020 -1.234 -1.070 N09 DT0 35 DT0 N14 N4 N 0 1 N N N -2.658 5.461 -18.738 -7.501 -0.254 2.907 N14 DT0 36 DT0 N15 N5 N 0 1 N N N -2.268 4.799 -20.948 -7.813 0.959 0.955 N15 DT0 37 DT0 N20 N6 N 0 1 N N N -9.556 4.137 -16.036 -1.103 4.770 0.432 N20 DT0 38 DT0 N28 N7 N 0 1 N N N -8.599 1.968 -8.706 4.204 3.938 -5.050 N28 DT0 39 DT0 N29 N8 N 0 1 N N N -7.054 4.430 -13.673 2.069 2.967 1.021 N29 DT0 40 DT0 N37 N9 N 0 1 N N N -1.704 1.785 -8.812 8.680 -0.058 3.617 N37 DT0 41 DT0 N38 N10 N 0 1 N N N -4.304 4.426 -13.598 3.510 -0.092 -0.481 N38 DT0 42 DT0 O22 O1 O 0 1 N N N -9.219 6.203 -15.131 -0.420 3.175 1.849 O22 DT0 43 DT0 O31 O2 O 0 1 N N N -7.001 2.164 -13.917 2.137 2.071 -1.025 O31 DT0 44 DT0 O40 O3 O 0 1 N N N -3.797 4.690 -15.831 3.131 -1.799 0.922 O40 DT0 45 DT0 O46 O4 O 0 1 N N N -5.530 7.088 -17.412 -6.512 0.815 -1.763 O46 DT0 46 DT0 O47 O5 O 0 1 N N N -2.079 10.639 -18.951 -2.726 -5.016 -1.491 O47 DT0 47 DT0 H1 H1 H 0 1 N N N -4.950 4.676 -20.887 -5.064 -0.202 2.083 H1 DT0 48 DT0 H2 H2 H 0 1 N N N -7.530 5.017 -17.220 -4.773 3.717 1.607 H2 DT0 49 DT0 H3 H3 H 0 1 N N N -8.102 6.299 -18.340 -3.934 2.156 1.770 H3 DT0 50 DT0 H4 H4 H 0 1 N N N -8.988 6.228 -12.541 0.896 3.046 -1.379 H4 DT0 51 DT0 H5 H5 H 0 1 N N N -10.097 4.840 -12.281 0.654 4.807 -1.461 H5 DT0 52 DT0 H6 H6 H 0 1 N N N -9.687 3.231 -10.598 2.395 2.965 -3.315 H6 DT0 53 DT0 H7 H7 H 0 1 N N N -8.301 2.580 -11.537 2.094 4.701 -3.568 H7 DT0 54 DT0 H8 H8 H 0 1 N N N 1.597 7.072 -16.872 1.723 -7.204 0.085 H8 DT0 55 DT0 H9 H9 H 0 1 N N N 0.808 8.762 -18.282 -0.465 -5.648 -1.886 H9 DT0 56 DT0 H10 H10 H 0 1 N N N -0.411 9.825 -17.502 -0.455 -6.487 -0.315 H10 DT0 57 DT0 H11 H11 H 0 1 N N N -3.174 8.155 -20.661 -3.251 -3.319 0.967 H11 DT0 58 DT0 H12 H12 H 0 1 N N N -2.628 9.626 -21.536 -2.534 -2.200 -0.217 H12 DT0 59 DT0 H13 H13 H 0 1 N N N -4.235 10.949 -20.020 -4.246 -2.705 -1.847 H13 DT0 60 DT0 H14 H14 H 0 1 N N N -4.999 9.876 -21.241 -4.869 -4.049 -0.859 H14 DT0 61 DT0 H15 H15 H 0 1 N N N -4.556 9.262 -18.269 -6.080 -2.655 0.471 H15 DT0 62 DT0 H16 H16 H 0 1 N N N -6.128 9.558 -19.087 -4.755 -1.472 0.585 H16 DT0 63 DT0 H17 H17 H 0 1 N N N -5.162 4.696 -18.031 -4.115 0.474 0.074 H17 DT0 64 DT0 H18 H18 H 0 1 N N N -7.178 5.172 -20.250 -6.341 2.511 0.470 H18 DT0 65 DT0 H19 H19 H 0 1 N N N -6.885 3.671 -19.309 -5.186 2.603 -0.882 H19 DT0 66 DT0 H20 H20 H 0 1 N N N -9.701 4.806 -19.369 -2.417 2.638 0.059 H20 DT0 67 DT0 H21 H21 H 0 1 N N N -8.990 3.376 -18.547 -3.516 3.795 -0.729 H21 DT0 68 DT0 H22 H22 H 0 1 N N N -10.305 5.755 -17.130 -3.043 5.501 0.837 H22 DT0 69 DT0 H24 H24 H 0 1 N N N -8.846 3.422 -13.643 1.703 5.032 0.797 H24 DT0 70 DT0 H25 H25 H 0 1 N N N -7.163 4.748 -11.450 3.062 5.194 -1.339 H25 DT0 71 DT0 H26 H26 H 0 1 N N N -8.439 5.413 -10.375 3.363 3.457 -1.086 H26 DT0 72 DT0 H27 H27 H 0 1 N N N -6.863 2.596 -9.689 4.524 5.151 -3.365 H27 DT0 73 DT0 H28 H28 H 0 1 N N N -7.786 3.890 -8.851 4.825 3.415 -3.112 H28 DT0 74 DT0 H29 H29 H 0 1 N N N -4.497 2.664 -14.708 2.679 0.298 1.421 H29 DT0 75 DT0 H30 H30 H 0 1 N N N -5.093 2.248 -11.784 5.174 1.758 0.437 H30 DT0 76 DT0 H31 H31 H 0 1 N N N -4.419 1.112 -13.001 4.374 2.072 1.995 H31 DT0 77 DT0 H32 H32 H 0 1 N N N -2.276 2.402 -12.965 4.723 -0.295 2.650 H32 DT0 78 DT0 H33 H33 H 0 1 N N N -2.957 3.449 -11.675 5.523 -0.608 1.091 H33 DT0 79 DT0 H34 H34 H 0 1 N N N -3.446 1.205 -10.415 7.255 1.079 1.641 H34 DT0 80 DT0 H35 H35 H 0 1 N N N -2.281 0.477 -11.573 6.455 1.393 3.200 H35 DT0 81 DT0 H36 H36 H 0 1 N N N -0.508 1.375 -10.482 6.804 -0.974 3.854 H36 DT0 82 DT0 H37 H37 H 0 1 N N N -1.267 3.004 -10.458 7.604 -1.287 2.295 H37 DT0 83 DT0 H38 H38 H 0 1 N N N -3.129 6.765 -13.458 3.206 -2.084 -2.213 H38 DT0 84 DT0 H39 H39 H 0 1 N N N -3.918 7.303 -14.979 4.761 -2.504 -1.456 H39 DT0 85 DT0 H40 H40 H 0 1 N N N -2.485 8.276 -16.512 1.121 -3.257 -1.414 H40 DT0 86 DT0 H41 H41 H 0 1 N N N -0.952 5.171 -14.016 5.034 -4.545 -0.311 H41 DT0 87 DT0 H42 H42 H 0 1 N N N 1.256 5.403 -15.089 4.131 -6.746 0.323 H42 DT0 88 DT0 H43 H43 H 0 1 N N N -1.160 7.640 -19.412 -0.573 -3.847 0.427 H43 DT0 89 DT0 H44 H44 H 0 1 N N N -5.088 7.467 -20.523 -6.524 -1.632 -1.797 H44 DT0 90 DT0 H45 H45 H 0 1 N N N -3.261 5.666 -17.967 -6.903 -0.731 3.504 H45 DT0 91 DT0 H46 H46 H 0 1 N N N -1.667 5.545 -18.634 -8.444 -0.180 3.122 H46 DT0 92 DT0 H47 H47 H 0 1 N N N -1.305 4.920 -20.709 -8.740 1.096 1.204 H47 DT0 93 DT0 H48 H48 H 0 1 N N N -9.464 3.148 -15.922 -0.906 5.416 -0.264 H48 DT0 94 DT0 H49 H49 H 0 1 N N N -8.111 1.766 -7.857 5.139 4.047 -5.412 H49 DT0 95 DT0 H50 H50 H 0 1 N N N -9.514 2.310 -8.492 3.824 3.035 -5.294 H50 DT0 96 DT0 H52 H52 H 0 1 N N N -6.530 5.276 -13.577 2.310 2.928 1.960 H52 DT0 97 DT0 H53 H53 H 0 1 N N N -0.935 2.136 -8.278 9.198 -0.816 4.035 H53 DT0 98 DT0 H54 H54 H 0 1 N N N -2.531 2.297 -8.581 9.230 0.411 2.913 H54 DT0 99 DT0 H56 H56 H 0 1 N N N -4.287 4.848 -12.692 3.733 0.232 -1.368 H56 DT0 100 DT0 H23 H23 H 0 1 N N N -11.099 4.175 -17.448 -2.407 4.347 2.039 H23 DT0 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 DT0 N15 C13 DOUB N N 1 DT0 C06 C07 SING N N 2 DT0 C06 C05 SING N N 3 DT0 C07 C08 SING N N 4 DT0 N12 C13 SING N N 5 DT0 N12 C11 SING N N 6 DT0 C13 N14 SING N N 7 DT0 N09 C08 SING N N 8 DT0 N09 C10 SING N N 9 DT0 C05 N04 SING N N 10 DT0 C05 O47 DOUB N N 11 DT0 C16 C11 SING N N 12 DT0 C16 C17 SING N N 13 DT0 N04 C03 SING N N 14 DT0 C11 C10 SING N N 15 DT0 C10 O46 DOUB N N 16 DT0 C18 C17 SING N N 17 DT0 C18 C19 SING N N 18 DT0 C03 C02 SING N N 19 DT0 C19 N20 SING N N 20 DT0 C02 C01 DOUB Y N 21 DT0 C02 C43 SING Y N 22 DT0 C01 C45 SING Y N 23 DT0 C43 C42 DOUB Y N 24 DT0 N20 C21 SING N N 25 DT0 O40 C39 DOUB N N 26 DT0 C45 C44 DOUB Y N 27 DT0 C42 C44 SING Y N 28 DT0 C42 C41 SING N N 29 DT0 O22 C21 DOUB N N 30 DT0 C21 C23 SING N N 31 DT0 C39 C41 SING N N 32 DT0 C39 N38 SING N N 33 DT0 O31 C30 DOUB N N 34 DT0 C30 C32 SING N N 35 DT0 C30 N29 SING N N 36 DT0 C32 N38 SING N N 37 DT0 C32 C33 SING N N 38 DT0 C23 N29 SING N N 39 DT0 C23 C24 SING N N 40 DT0 C33 C34 SING N N 41 DT0 C24 C25 SING N N 42 DT0 C34 C35 SING N N 43 DT0 C25 C26 SING N N 44 DT0 C35 C36 SING N N 45 DT0 C26 C27 SING N N 46 DT0 C36 N37 SING N N 47 DT0 C27 N28 SING N N 48 DT0 N12 H1 SING N N 49 DT0 C17 H2 SING N N 50 DT0 C17 H3 SING N N 51 DT0 C24 H4 SING N N 52 DT0 C24 H5 SING N N 53 DT0 C26 H6 SING N N 54 DT0 C26 H7 SING N N 55 DT0 C01 H8 SING N N 56 DT0 C03 H9 SING N N 57 DT0 C03 H10 SING N N 58 DT0 C06 H11 SING N N 59 DT0 C06 H12 SING N N 60 DT0 C07 H13 SING N N 61 DT0 C07 H14 SING N N 62 DT0 C08 H15 SING N N 63 DT0 C08 H16 SING N N 64 DT0 C11 H17 SING N N 65 DT0 C16 H18 SING N N 66 DT0 C16 H19 SING N N 67 DT0 C18 H20 SING N N 68 DT0 C18 H21 SING N N 69 DT0 C19 H22 SING N N 70 DT0 C23 H24 SING N N 71 DT0 C25 H25 SING N N 72 DT0 C25 H26 SING N N 73 DT0 C27 H27 SING N N 74 DT0 C27 H28 SING N N 75 DT0 C32 H29 SING N N 76 DT0 C33 H30 SING N N 77 DT0 C33 H31 SING N N 78 DT0 C34 H32 SING N N 79 DT0 C34 H33 SING N N 80 DT0 C35 H34 SING N N 81 DT0 C35 H35 SING N N 82 DT0 C36 H36 SING N N 83 DT0 C36 H37 SING N N 84 DT0 C41 H38 SING N N 85 DT0 C41 H39 SING N N 86 DT0 C43 H40 SING N N 87 DT0 C44 H41 SING N N 88 DT0 C45 H42 SING N N 89 DT0 N04 H43 SING N N 90 DT0 N09 H44 SING N N 91 DT0 N14 H45 SING N N 92 DT0 N14 H46 SING N N 93 DT0 N15 H47 SING N N 94 DT0 N20 H48 SING N N 95 DT0 N28 H49 SING N N 96 DT0 N28 H50 SING N N 97 DT0 N29 H52 SING N N 98 DT0 N37 H53 SING N N 99 DT0 N37 H54 SING N N 100 DT0 N38 H56 SING N N 101 DT0 C19 H23 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 DT0 InChI InChI 1.03 "InChI=1S/C32H54N10O5/c33-15-4-1-11-24-29(45)37-17-6-3-13-25(42-32(35)36)30(46)38-18-8-14-27(43)39-21-23-10-7-9-22(19-23)20-28(44)40-26(31(47)41-24)12-2-5-16-34/h7,9-10,19,24-26H,1-6,8,11-18,20-21,33-34H2,(H,37,45)(H,38,46)(H,39,43)(H,40,44)(H,41,47)(H4,35,36,42)/t24-,25+,26-/m0/s1" DT0 InChIKey InChI 1.03 YJXCERDQNKQGCK-NXCFDTQHSA-N DT0 SMILES_CANONICAL CACTVS 3.385 "NCCCC[C@@H]1NC(=O)Cc2cccc(CNC(=O)CCCNC(=O)[C@@H](CCCCNC(=O)[C@H](CCCCN)NC1=O)NC(N)=N)c2" DT0 SMILES CACTVS 3.385 "NCCCC[CH]1NC(=O)Cc2cccc(CNC(=O)CCCNC(=O)[CH](CCCCNC(=O)[CH](CCCCN)NC1=O)NC(N)=N)c2" DT0 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "[H]/N=C(/N)\N[C@@H]1CCCCNC(=O)[C@@H](NC(=O)[C@@H](NC(=O)Cc2cccc(c2)CNC(=O)CCCNC1=O)CCCCN)CCCCN" DT0 SMILES "OpenEye OEToolkits" 2.0.7 "c1cc2cc(c1)CNC(=O)CCCNC(=O)C(CCCCNC(=O)C(NC(=O)C(NC(=O)C2)CCCCN)CCCCN)NC(=N)N" # _pdbx_chem_comp_identifier.comp_id DT0 _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[22.3.1]octacosa-1(27),24(28),25-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 DT0 "Create component" 2019-08-23 PDBJ DT0 "Initial release" 2020-06-17 RCSB ##