data_DE0 # _chem_comp.id DE0 _chem_comp.name "1-[(9~{R},16~{S},19~{S})-16,19-bis(4-azanylbutyl)-4,8,15,18,21-pentakis(oxidanylidene)-3,7,14,17,20-pentazabicyclo[21.3.1]heptacosa-1(26),23(27),24-trien-9-yl]guanidine" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C31 H52 N10 O5" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2019-07-30 _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 644.809 _chem_comp.one_letter_code ? _chem_comp.three_letter_code DE0 _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 6KK4 _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 DE0 C10 C1 C 0 1 N N N 8.057 -14.559 5.170 5.019 -0.056 -0.097 C10 DE0 1 DE0 C13 C2 C 0 1 N N N 6.347 -13.828 6.818 5.002 -2.535 -0.090 C13 DE0 2 DE0 C15 C3 C 0 1 N N N 4.180 -15.021 7.130 2.735 -3.568 0.104 C15 DE0 3 DE0 C20 C4 C 0 1 N N N 1.323 -14.541 2.016 -1.757 -3.913 -0.991 C20 DE0 4 DE0 C21 C5 C 0 1 N N N 0.777 -13.468 1.078 -3.225 -3.914 -1.425 C21 DE0 5 DE0 C22 C6 C 0 1 N N N -0.501 -12.801 1.604 -3.305 -3.895 -2.953 C22 DE0 6 DE0 C26 C7 C 0 1 N N N 2.867 -11.540 3.433 -2.605 -1.727 0.204 C26 DE0 7 DE0 C28 C8 C 0 1 N N S 3.904 -10.534 2.936 -3.268 -0.470 0.709 C28 DE0 8 DE0 C01 C9 C 0 1 Y N N 11.230 -11.459 1.673 -0.964 6.259 -0.434 C01 DE0 9 DE0 C02 C10 C 0 1 Y N N 10.690 -12.724 1.844 -0.339 5.119 -0.904 C02 DE0 10 DE0 C03 C11 C 0 1 N N N 11.621 -13.903 2.119 1.153 5.112 -1.114 C03 DE0 11 DE0 C05 C12 C 0 1 N N N 11.090 -15.873 3.515 3.037 3.644 -0.769 C05 DE0 12 DE0 C07 C13 C 0 1 N N N 11.018 -16.440 4.912 3.670 2.389 -0.225 C07 DE0 13 DE0 C08 C14 C 0 1 N N N 9.560 -16.502 5.290 5.098 2.265 -0.760 C08 DE0 14 DE0 C12 C15 C 0 1 N N R 7.428 -13.349 5.831 5.624 -1.284 0.533 C12 DE0 15 DE0 C14 C16 C 0 1 N N N 5.233 -14.598 6.086 3.980 -3.134 0.879 C14 DE0 16 DE0 C16 C17 C 0 1 N N N 3.010 -15.757 6.455 2.039 -4.706 0.852 C16 DE0 17 DE0 C18 C18 C 0 1 N N N 2.623 -14.950 4.091 -0.233 -3.920 0.967 C18 DE0 18 DE0 C19 C19 C 0 1 N N S 1.934 -13.899 3.256 -1.677 -3.932 0.537 C19 DE0 19 DE0 C23 C20 C 0 1 N N N -0.888 -11.695 0.611 -4.772 -3.896 -3.387 C23 DE0 20 DE0 C29 C21 C 0 1 N N N 3.169 -9.429 2.168 -4.630 -0.816 1.314 C29 DE0 21 DE0 C30 C22 C 0 1 N N N 4.143 -8.298 1.842 -5.245 0.439 1.936 C30 DE0 22 DE0 C31 C23 C 0 1 N N N 3.400 -7.032 1.393 -6.607 0.093 2.542 C31 DE0 23 DE0 C32 C24 C 0 1 N N N 2.520 -7.233 0.173 -7.222 1.348 3.164 C32 DE0 24 DE0 C35 C25 C 0 1 N N N 6.201 -11.494 2.387 -3.093 1.758 -0.189 C35 DE0 25 DE0 C37 C26 C 0 1 N N N 7.020 -12.147 1.293 -3.264 2.765 -1.297 C37 DE0 26 DE0 C38 C27 C 0 1 Y N N 8.503 -11.868 1.440 -2.453 3.996 -0.991 C38 DE0 27 DE0 C39 C28 C 0 1 Y N N 9.331 -12.941 1.714 -1.084 3.987 -1.181 C39 DE0 28 DE0 C40 C29 C 0 1 Y N N 9.020 -10.597 1.265 -3.077 5.137 -0.521 C40 DE0 29 DE0 C41 C30 C 0 1 Y N N 10.389 -10.384 1.380 -2.334 6.267 -0.242 C41 DE0 30 DE0 C44 C31 C 0 1 N N N 9.236 -11.636 6.062 7.907 -0.604 1.148 C44 DE0 31 DE0 N04 N1 N 0 1 N N N 11.490 -14.493 3.437 1.711 3.865 -0.555 N04 DE0 32 DE0 N09 N2 N 0 1 N N N 9.049 -15.291 5.907 5.744 1.096 -0.132 N09 DE0 33 DE0 N17 N3 N 0 1 N N N 2.409 -14.849 5.499 0.638 -4.793 0.380 N17 DE0 34 DE0 N24 N4 N 0 1 N N N -2.260 -11.257 0.818 -4.849 -3.877 -4.854 N24 DE0 35 DE0 N25 N5 N 0 1 N N N 2.894 -12.868 2.884 -2.345 -2.734 1.083 N25 DE0 36 DE0 N33 N6 N 0 1 N N N 2.121 -5.903 -0.285 -8.530 1.016 3.745 N33 DE0 37 DE0 N34 N7 N 0 1 N N N 4.850 -11.171 2.014 -3.448 0.460 -0.428 N34 DE0 38 DE0 N43 N8 N 0 1 N N N 8.401 -12.662 6.630 7.070 -1.290 0.299 N43 DE0 39 DE0 N45 N9 N 0 1 N N N 9.177 -11.276 4.832 7.412 0.052 2.161 N45 DE0 40 DE0 N46 N10 N 0 1 N N N 10.168 -11.069 6.992 9.264 -0.609 0.929 N46 DE0 41 DE0 O06 O1 O 0 1 N N N 10.820 -16.528 2.544 3.701 4.447 -1.389 O06 DE0 42 DE0 O11 O2 O 0 1 N N N 7.685 -14.918 4.086 3.903 -0.094 -0.570 O11 DE0 43 DE0 O27 O3 O 0 1 N N N 2.041 -11.231 4.247 -2.309 -1.839 -0.966 O27 DE0 44 DE0 O36 O4 O 0 1 N N N 6.635 -11.297 3.471 -2.651 2.091 0.890 O36 DE0 45 DE0 O42 O5 O 0 1 N N N 3.307 -15.811 3.597 0.149 -3.149 1.821 O42 DE0 46 DE0 H1 H1 H 0 1 N N N 6.810 -14.489 7.565 4.505 -2.269 -1.023 H1 DE0 47 DE0 H2 H2 H 0 1 N N N 5.909 -12.955 7.323 5.784 -3.268 -0.292 H2 DE0 48 DE0 H3 H3 H 0 1 N N N 4.650 -15.689 7.867 2.053 -2.723 0.010 H3 DE0 49 DE0 H4 H4 H 0 1 N N N 3.797 -14.125 7.640 3.027 -3.910 -0.889 H4 DE0 50 DE0 H5 H5 H 0 1 N N N 0.503 -15.209 2.320 -1.259 -4.795 -1.392 H5 DE0 51 DE0 H6 H6 H 0 1 N N N 2.095 -15.123 1.491 -1.268 -3.015 -1.369 H6 DE0 52 DE0 H7 H7 H 0 1 N N N 0.555 -13.933 0.106 -3.714 -4.812 -1.047 H7 DE0 53 DE0 H8 H8 H 0 1 N N N 1.547 -12.694 0.946 -3.723 -3.032 -1.024 H8 DE0 54 DE0 H9 H9 H 0 1 N N N -0.316 -12.366 2.597 -2.815 -2.997 -3.331 H9 DE0 55 DE0 H10 H10 H 0 1 N N N -1.310 -13.543 1.674 -2.806 -4.777 -3.354 H10 DE0 56 DE0 H11 H11 H 0 1 N N N 4.436 -10.096 3.793 -2.639 -0.004 1.467 H11 DE0 57 DE0 H12 H12 H 0 1 N N N 12.295 -11.306 1.766 -0.383 7.143 -0.216 H12 DE0 58 DE0 H13 H13 H 0 1 N N N 11.412 -14.684 1.373 1.370 5.163 -2.181 H13 DE0 59 DE0 H14 H14 H 0 1 N N N 12.658 -13.553 2.003 1.596 5.969 -0.609 H14 DE0 60 DE0 H15 H15 H 0 1 N N N 11.457 -17.449 4.933 3.693 2.437 0.864 H15 DE0 61 DE0 H16 H16 H 0 1 N N N 11.562 -15.789 5.612 3.087 1.523 -0.538 H16 DE0 62 DE0 H17 H17 H 0 1 N N N 8.976 -16.697 4.378 5.071 2.130 -1.842 H17 DE0 63 DE0 H18 H18 H 0 1 N N N 9.423 -17.333 5.998 5.659 3.167 -0.517 H18 DE0 64 DE0 H19 H19 H 0 1 N N N 6.982 -12.686 5.075 5.429 -1.276 1.605 H19 DE0 65 DE0 H20 H20 H 0 1 N N N 4.768 -13.951 5.328 4.417 -3.998 1.380 H20 DE0 66 DE0 H21 H21 H 0 1 N N N 5.654 -15.490 5.598 3.703 -2.386 1.622 H21 DE0 67 DE0 H22 H22 H 0 1 N N N 2.267 -16.051 7.211 2.552 -5.646 0.649 H22 DE0 68 DE0 H23 H23 H 0 1 N N N 3.381 -16.654 5.937 2.055 -4.504 1.923 H23 DE0 69 DE0 H24 H24 H 0 1 N N N 1.126 -13.449 3.851 -2.165 -4.830 0.917 H24 DE0 70 DE0 H25 H25 H 0 1 N N N -0.786 -12.081 -0.414 -5.262 -4.793 -3.009 H25 DE0 71 DE0 H26 H26 H 0 1 N N N -0.213 -10.837 0.749 -5.270 -3.014 -2.986 H26 DE0 72 DE0 H27 H27 H 0 1 N N N 2.347 -9.038 2.786 -5.289 -1.195 0.533 H27 DE0 73 DE0 H28 H28 H 0 1 N N N 2.761 -9.842 1.234 -4.503 -1.578 2.083 H28 DE0 74 DE0 H29 H29 H 0 1 N N N 4.814 -8.625 1.034 -4.586 0.817 2.717 H29 DE0 75 DE0 H30 H30 H 0 1 N N N 4.736 -8.066 2.739 -5.372 1.201 1.167 H30 DE0 76 DE0 H31 H31 H 0 1 N N N 4.146 -6.258 1.158 -7.266 -0.286 1.761 H31 DE0 77 DE0 H32 H32 H 0 1 N N N 2.766 -6.690 2.224 -6.480 -0.669 3.311 H32 DE0 78 DE0 H33 H33 H 0 1 N N N 1.631 -7.824 0.440 -6.563 1.727 3.945 H33 DE0 79 DE0 H34 H34 H 0 1 N N N 3.082 -7.753 -0.617 -7.350 2.110 2.395 H34 DE0 80 DE0 H35 H35 H 0 1 N N N 6.682 -11.761 0.320 -2.925 2.331 -2.237 H35 DE0 81 DE0 H36 H36 H 0 1 N N N 6.859 -13.234 1.332 -4.317 3.036 -1.382 H36 DE0 82 DE0 H37 H37 H 0 1 N N N 8.922 -13.934 1.825 -0.595 3.096 -1.547 H37 DE0 83 DE0 H38 H38 H 0 1 N N N 8.361 -9.771 1.039 -4.147 5.143 -0.371 H38 DE0 84 DE0 H39 H39 H 0 1 N N N 10.799 -9.394 1.244 -2.822 7.158 0.126 H39 DE0 85 DE0 H40 H40 H 0 1 N N N 11.671 -13.959 4.263 1.162 3.237 -0.060 H40 DE0 86 DE0 H41 H41 H 0 1 N N N 9.372 -14.982 6.801 6.639 1.146 0.238 H41 DE0 87 DE0 H42 H42 H 0 1 N N N 1.818 -14.119 5.841 0.358 -5.426 -0.300 H42 DE0 88 DE0 H43 H43 H 0 1 N N N -2.484 -10.539 0.159 -5.808 -3.878 -5.166 H43 DE0 89 DE0 H44 H44 H 0 1 N N N -2.880 -12.031 0.690 -4.346 -3.089 -5.232 H44 DE0 90 DE0 H46 H46 H 0 1 N N N 3.604 -13.095 2.217 -2.585 -2.667 2.020 H46 DE0 91 DE0 H47 H47 H 0 1 N N N 1.537 -5.989 -1.092 -8.957 1.829 4.163 H47 DE0 92 DE0 H48 H48 H 0 1 N N N 1.618 -5.437 0.443 -9.138 0.602 3.055 H48 DE0 93 DE0 H50 H50 H 0 1 N N N 4.543 -11.390 1.088 -3.795 0.167 -1.286 H50 DE0 94 DE0 H51 H51 H 0 1 N N N 8.501 -12.899 7.596 7.438 -1.778 -0.454 H51 DE0 95 DE0 H52 H52 H 0 1 N N N 9.849 -10.568 4.616 8.002 0.535 2.760 H52 DE0 96 DE0 H53 H53 H 0 1 N N N 10.192 -11.395 7.937 9.632 -1.097 0.176 H53 DE0 97 DE0 H54 H54 H 0 1 N N N 10.794 -10.348 6.696 9.854 -0.125 1.528 H54 DE0 98 # # 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 DE0 N33 C32 SING N N 1 DE0 C32 C31 SING N N 2 DE0 C23 N24 SING N N 3 DE0 C23 C22 SING N N 4 DE0 C21 C22 SING N N 5 DE0 C21 C20 SING N N 6 DE0 C40 C41 DOUB Y N 7 DE0 C40 C38 SING Y N 8 DE0 C37 C38 SING N N 9 DE0 C37 C35 SING N N 10 DE0 C41 C01 SING Y N 11 DE0 C31 C30 SING N N 12 DE0 C38 C39 DOUB Y N 13 DE0 C01 C02 DOUB Y N 14 DE0 C39 C02 SING Y N 15 DE0 C30 C29 SING N N 16 DE0 C02 C03 SING N N 17 DE0 N34 C35 SING N N 18 DE0 N34 C28 SING N N 19 DE0 C20 C19 SING N N 20 DE0 C03 N04 SING N N 21 DE0 C29 C28 SING N N 22 DE0 C35 O36 DOUB N N 23 DE0 O06 C05 DOUB N N 24 DE0 N25 C19 SING N N 25 DE0 N25 C26 SING N N 26 DE0 C28 C26 SING N N 27 DE0 C19 C18 SING N N 28 DE0 C26 O27 DOUB N N 29 DE0 N04 C05 SING N N 30 DE0 C05 C07 SING N N 31 DE0 O42 C18 DOUB N N 32 DE0 O11 C10 DOUB N N 33 DE0 C18 N17 SING N N 34 DE0 N45 C44 DOUB N N 35 DE0 C07 C08 SING N N 36 DE0 C10 C12 SING N N 37 DE0 C10 N09 SING N N 38 DE0 C08 N09 SING N N 39 DE0 N17 C16 SING N N 40 DE0 C12 N43 SING N N 41 DE0 C12 C13 SING N N 42 DE0 C44 N43 SING N N 43 DE0 C44 N46 SING N N 44 DE0 C14 C13 SING N N 45 DE0 C14 C15 SING N N 46 DE0 C16 C15 SING N N 47 DE0 C13 H1 SING N N 48 DE0 C13 H2 SING N N 49 DE0 C15 H3 SING N N 50 DE0 C15 H4 SING N N 51 DE0 C20 H5 SING N N 52 DE0 C20 H6 SING N N 53 DE0 C21 H7 SING N N 54 DE0 C21 H8 SING N N 55 DE0 C22 H9 SING N N 56 DE0 C22 H10 SING N N 57 DE0 C28 H11 SING N N 58 DE0 C01 H12 SING N N 59 DE0 C03 H13 SING N N 60 DE0 C03 H14 SING N N 61 DE0 C07 H15 SING N N 62 DE0 C07 H16 SING N N 63 DE0 C08 H17 SING N N 64 DE0 C08 H18 SING N N 65 DE0 C12 H19 SING N N 66 DE0 C14 H20 SING N N 67 DE0 C14 H21 SING N N 68 DE0 C16 H22 SING N N 69 DE0 C16 H23 SING N N 70 DE0 C19 H24 SING N N 71 DE0 C23 H25 SING N N 72 DE0 C23 H26 SING N N 73 DE0 C29 H27 SING N N 74 DE0 C29 H28 SING N N 75 DE0 C30 H29 SING N N 76 DE0 C30 H30 SING N N 77 DE0 C31 H31 SING N N 78 DE0 C31 H32 SING N N 79 DE0 C32 H33 SING N N 80 DE0 C32 H34 SING N N 81 DE0 C37 H35 SING N N 82 DE0 C37 H36 SING N N 83 DE0 C39 H37 SING N N 84 DE0 C40 H38 SING N N 85 DE0 C41 H39 SING N N 86 DE0 N04 H40 SING N N 87 DE0 N09 H41 SING N N 88 DE0 N17 H42 SING N N 89 DE0 N24 H43 SING N N 90 DE0 N24 H44 SING N N 91 DE0 N25 H46 SING N N 92 DE0 N33 H47 SING N N 93 DE0 N33 H48 SING N N 94 DE0 N34 H50 SING N N 95 DE0 N43 H51 SING N N 96 DE0 N45 H52 SING N N 97 DE0 N46 H53 SING N N 98 DE0 N46 H54 SING N N 99 # # 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 DE0 InChI InChI 1.03 "InChI=1S/C31H52N10O5/c32-14-4-1-10-23-28(44)36-16-6-3-12-24(41-31(34)35)29(45)37-17-13-26(42)38-20-22-9-7-8-21(18-22)19-27(43)39-25(30(46)40-23)11-2-5-15-33/h7-9,18,23-25H,1-6,10-17,19-20,32-33H2,(H,36,44)(H,37,45)(H,38,42)(H,39,43)(H,40,46)(H4,34,35,41)/t23-,24+,25-/m0/s1" DE0 InChIKey InChI 1.03 FOLKGZITMGKIDB-GVAUOCQISA-N DE0 SMILES_CANONICAL CACTVS 3.385 "NCCCC[C@@H]1NC(=O)Cc2cccc(CNC(=O)CCNC(=O)[C@@H](CCCCNC(=O)[C@H](CCCCN)NC1=O)NC(N)=N)c2" DE0 SMILES CACTVS 3.385 "NCCCC[CH]1NC(=O)Cc2cccc(CNC(=O)CCNC(=O)[CH](CCCCNC(=O)[CH](CCCCN)NC1=O)NC(N)=N)c2" DE0 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)CCNC1=O)CCCCN)CCCCN" DE0 SMILES "OpenEye OEToolkits" 2.0.7 "c1cc2cc(c1)CNC(=O)CCNC(=O)C(CCCCNC(=O)C(NC(=O)C(NC(=O)C2)CCCCN)CCCCN)NC(=N)N" # _pdbx_chem_comp_identifier.comp_id DE0 _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-[(9~{R},16~{S},19~{S})-16,19-bis(4-azanylbutyl)-4,8,15,18,21-pentakis(oxidanylidene)-3,7,14,17,20-pentazabicyclo[21.3.1]heptacosa-1(26),23(27),24-trien-9-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 DE0 "Create component" 2019-07-30 PDBJ DE0 "Initial release" 2020-06-17 RCSB ##