data_DE6 # _chem_comp.id DE6 _chem_comp.name "1-[(5~{S},8~{R},15~{S},18~{S})-15,18-bis(4-azanylbutyl)-5-methyl-4,7,14,17,20-pentakis(oxidanylidene)-3,6,13,16,19-pentazabicyclo[20.3.1]hexacosa-1(25),22(26),23-trien-8-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 DE6 _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 6KK5 _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 DE6 C10 C1 C 0 1 N N R -5.444 6.032 -18.764 3.654 3.451 -0.785 C10 DE6 1 DE6 C15 C2 C 0 1 N N N -6.892 5.681 -19.089 2.205 3.488 -1.277 C15 DE6 2 DE6 C17 C3 C 0 1 N N N -9.122 5.231 -18.136 -0.063 3.093 -0.308 C17 DE6 3 DE6 C20 C4 C 0 1 N N N -8.963 5.821 -14.767 -2.499 2.123 -0.540 C20 DE6 4 DE6 C22 C5 C 0 1 N N S -8.442 5.177 -13.489 -3.727 1.351 -0.949 C22 DE6 5 DE6 C24 C6 C 0 1 N N N -8.063 5.310 -11.051 -6.225 1.377 -1.002 C24 DE6 6 DE6 C26 C7 C 0 1 N N N -8.035 3.387 -9.475 -8.723 1.402 -1.055 C26 DE6 7 DE6 C01 C8 C 0 1 Y N N 0.124 7.573 -17.240 3.427 -5.586 0.309 C01 DE6 8 DE6 C02 C9 C 0 1 Y N N -0.986 8.400 -17.166 3.296 -4.474 -0.501 C02 DE6 9 DE6 C03 C10 C 0 1 N N N -1.136 9.591 -18.110 4.466 -3.544 -0.699 C03 DE6 10 DE6 C05 C11 C 0 1 N N N -3.552 10.106 -18.593 4.900 -1.208 -0.267 C05 DE6 11 DE6 C06 C12 C 0 1 N N S -4.802 9.853 -19.433 4.738 0.051 0.544 C06 DE6 12 DE6 C07 C13 C 0 1 N N N -6.051 10.555 -18.906 3.491 -0.062 1.423 C07 DE6 13 DE6 C09 C14 C 0 1 N N N -5.235 7.524 -18.490 3.853 2.244 0.096 C09 DE6 14 DE6 C12 C15 C 0 1 N N N -3.188 5.443 -19.747 5.235 5.122 0.086 C12 DE6 15 DE6 C16 C16 C 0 1 N N N -7.801 5.955 -17.900 1.276 3.804 -0.102 C16 DE6 16 DE6 C18 C17 C 0 1 N N N -10.080 5.575 -17.002 -1.179 4.132 -0.423 C18 DE6 17 DE6 C23 C18 C 0 1 N N N -8.823 5.933 -12.221 -4.979 2.095 -0.479 C23 DE6 18 DE6 C25 C19 C 0 1 N N N -8.896 4.178 -10.455 -7.477 2.120 -0.533 C25 DE6 19 DE6 C29 C20 C 0 1 N N N -6.465 3.668 -13.821 -3.028 -0.959 -1.013 C29 DE6 20 DE6 C31 C21 C 0 1 N N S -4.955 3.452 -13.821 -2.944 -2.343 -0.423 C31 DE6 21 DE6 C32 C22 C 0 1 N N N -4.632 2.513 -12.657 -2.244 -2.281 0.936 C32 DE6 22 DE6 C33 C23 C 0 1 N N N -3.131 2.379 -12.414 -2.970 -1.281 1.839 C33 DE6 23 DE6 C34 C24 C 0 1 N N N -2.941 1.614 -11.102 -2.372 -1.337 3.246 C34 DE6 24 DE6 C35 C25 C 0 1 N N N -1.494 1.143 -10.971 -3.099 -0.337 4.148 C35 DE6 25 DE6 C38 C26 C 0 1 N N N -3.664 5.473 -14.682 -1.130 -3.887 -0.772 C38 DE6 26 DE6 C40 C27 C 0 1 N N N -2.968 6.793 -14.353 -0.289 -4.787 -1.640 C40 DE6 27 DE6 C41 C28 C 0 1 Y N N -1.865 7.064 -15.374 1.021 -5.069 -0.952 C41 DE6 28 DE6 C42 C29 C 0 1 Y N N -1.980 8.141 -16.237 2.094 -4.215 -1.132 C42 DE6 29 DE6 C43 C30 C 0 1 Y N N -0.755 6.239 -15.444 1.151 -6.180 -0.140 C43 DE6 30 DE6 C44 C31 C 0 1 Y N N 0.240 6.493 -16.377 2.354 -6.439 0.490 C44 DE6 31 DE6 N04 N1 N 0 1 N N N -2.335 9.377 -18.898 4.267 -2.343 0.137 N04 DE6 32 DE6 N08 N2 N 0 1 N N N -5.011 8.424 -19.611 4.590 1.197 -0.382 N08 DE6 33 DE6 N11 N3 N 0 1 N N N -4.624 5.588 -19.876 3.942 4.666 -0.020 N11 DE6 34 DE6 N13 N4 N 0 1 N N N -2.616 5.704 -18.663 5.505 6.263 0.804 N13 DE6 35 DE6 N14 N5 N 0 1 N N N -2.418 4.992 -20.892 6.204 4.471 -0.494 N14 DE6 36 DE6 N19 N6 N 0 1 N N N -9.580 4.983 -15.776 -2.418 3.449 -0.860 N19 DE6 37 DE6 N27 N7 N 0 1 N N N -8.843 2.392 -8.792 -9.925 2.116 -0.605 N27 DE6 38 DE6 N28 N8 N 0 1 N N N -7.006 4.978 -13.516 -3.681 0.015 -0.322 N28 DE6 39 DE6 N36 N9 N 0 1 N N N -1.193 0.913 -9.566 -2.524 -0.390 5.499 N36 DE6 40 DE6 N37 N10 N 0 1 N N N -4.276 4.718 -13.599 -2.165 -3.203 -1.344 N37 DE6 41 DE6 O21 O1 O 0 1 N N N -8.865 6.990 -14.937 -1.598 1.577 0.062 O21 DE6 42 DE6 O30 O2 O 0 1 N N N -7.196 2.763 -14.050 -2.522 -0.717 -2.088 O30 DE6 43 DE6 O39 O3 O 0 1 N N N -3.700 5.079 -15.802 -0.893 -3.773 0.412 O39 DE6 44 DE6 O45 O4 O 0 1 N N N -5.258 7.934 -17.376 3.370 2.203 1.207 O45 DE6 45 DE6 O46 O5 O 0 1 N N N -3.575 10.888 -17.703 5.587 -1.211 -1.267 O46 DE6 46 DE6 H1 H1 H 0 1 N N N -5.153 5.477 -17.860 4.326 3.391 -1.640 H1 DE6 47 DE6 H2 H2 H 0 1 N N N -7.226 6.287 -19.944 2.101 4.259 -2.040 H2 DE6 48 DE6 H3 H3 H 0 1 N N N -6.953 4.614 -19.350 1.940 2.520 -1.700 H3 DE6 49 DE6 H4 H4 H 0 1 N N N -9.554 5.553 -19.095 -0.023 2.500 -1.222 H4 DE6 50 DE6 H5 H5 H 0 1 N N N -8.950 4.145 -18.158 -0.261 2.439 0.541 H5 DE6 51 DE6 H6 H6 H 0 1 N N N -8.914 4.186 -13.419 -3.749 1.247 -2.033 H6 DE6 52 DE6 H7 H7 H 0 1 N N N -7.102 4.911 -11.408 -6.202 1.355 -2.092 H7 DE6 53 DE6 H8 H8 H 0 1 N N N -7.880 6.075 -10.283 -6.243 0.356 -0.619 H8 DE6 54 DE6 H9 H9 H 0 1 N N N -7.226 2.884 -10.025 -8.700 1.380 -2.145 H9 DE6 55 DE6 H10 H10 H 0 1 N N N -7.602 4.075 -8.734 -8.741 0.381 -0.672 H10 DE6 56 DE6 H11 H11 H 0 1 N N N 0.897 7.769 -17.968 4.366 -5.788 0.802 H11 DE6 57 DE6 H12 H12 H 0 1 N N N -0.260 9.658 -18.771 5.386 -4.047 -0.402 H12 DE6 58 DE6 H13 H13 H 0 1 N N N -1.230 10.521 -17.529 4.528 -3.253 -1.747 H13 DE6 59 DE6 H14 H14 H 0 1 N N N -4.601 10.280 -20.427 5.616 0.200 1.172 H14 DE6 60 DE6 H15 H15 H 0 1 N N N -5.846 11.629 -18.788 3.446 -1.058 1.864 H15 DE6 61 DE6 H16 H16 H 0 1 N N N -6.878 10.416 -19.618 3.536 0.684 2.216 H16 DE6 62 DE6 H17 H17 H 0 1 N N N -6.330 10.126 -17.932 2.601 0.106 0.816 H17 DE6 63 DE6 H18 H18 H 0 1 N N N -7.331 5.582 -16.978 1.733 3.458 0.825 H18 DE6 64 DE6 H19 H19 H 0 1 N N N -7.980 7.037 -17.809 1.112 4.880 -0.048 H19 DE6 65 DE6 H20 H20 H 0 1 N N N -10.141 6.667 -16.888 -1.344 4.602 0.547 H20 DE6 66 DE6 H21 H21 H 0 1 N N N -11.079 5.173 -17.227 -0.901 4.889 -1.156 H21 DE6 67 DE6 H22 H22 H 0 1 N N N -8.548 6.993 -12.322 -5.002 2.116 0.610 H22 DE6 68 DE6 H23 H23 H 0 1 N N N -9.906 5.850 -12.049 -4.961 3.115 -0.863 H23 DE6 69 DE6 H24 H24 H 0 1 N N N -9.764 4.598 -9.926 -7.500 2.141 0.557 H24 DE6 70 DE6 H25 H25 H 0 1 N N N -9.243 3.513 -11.260 -7.458 3.140 -0.916 H25 DE6 71 DE6 H26 H26 H 0 1 N N N -4.640 2.995 -14.771 -3.947 -2.751 -0.302 H26 DE6 72 DE6 H27 H27 H 0 1 N N N -5.103 2.907 -11.745 -2.260 -3.267 1.399 H27 DE6 73 DE6 H28 H28 H 0 1 N N N -5.043 1.518 -12.882 -1.211 -1.961 0.798 H28 DE6 74 DE6 H29 H29 H 0 1 N N N -2.665 1.825 -13.242 -2.855 -0.276 1.434 H29 DE6 75 DE6 H30 H30 H 0 1 N N N -2.673 3.376 -12.336 -4.029 -1.536 1.884 H30 DE6 76 DE6 H31 H31 H 0 1 N N N -3.186 2.275 -10.257 -2.487 -2.342 3.651 H31 DE6 77 DE6 H32 H32 H 0 1 N N N -3.610 0.741 -11.090 -1.313 -1.082 3.201 H32 DE6 78 DE6 H33 H33 H 0 1 N N N -1.359 0.208 -11.534 -2.983 0.668 3.743 H33 DE6 79 DE6 H34 H34 H 0 1 N N N -0.818 1.913 -11.371 -4.157 -0.591 4.193 H34 DE6 80 DE6 H35 H35 H 0 1 N N N -2.528 6.733 -13.347 -0.818 -5.724 -1.811 H35 DE6 81 DE6 H36 H36 H 0 1 N N N -3.703 7.611 -14.383 -0.100 -4.297 -2.595 H36 DE6 82 DE6 H37 H37 H 0 1 N N N -2.848 8.781 -16.185 1.992 -3.347 -1.765 H37 DE6 83 DE6 H38 H38 H 0 1 N N N -0.664 5.398 -14.773 0.313 -6.846 0.001 H38 DE6 84 DE6 H39 H39 H 0 1 N N N 1.106 5.849 -16.431 2.455 -7.308 1.123 H39 DE6 85 DE6 H40 H40 H 0 1 N N N -2.323 8.724 -19.655 3.712 -2.362 0.932 H40 DE6 86 DE6 H41 H41 H 0 1 N N N -5.000 8.047 -20.537 4.988 1.204 -1.266 H41 DE6 87 DE6 H42 H42 H 0 1 N N N -5.060 5.377 -20.751 3.220 5.150 0.412 H42 DE6 88 DE6 H43 H43 H 0 1 N N N -3.151 6.015 -17.878 4.784 6.747 1.235 H43 DE6 89 DE6 H44 H44 H 0 1 N N N -1.625 5.601 -18.583 6.417 6.584 0.878 H44 DE6 90 DE6 H45 H45 H 0 1 N N N -1.441 4.931 -20.686 7.116 4.793 -0.419 H45 DE6 91 DE6 H46 H46 H 0 1 N N N -9.661 3.997 -15.627 -3.124 3.910 -1.341 H46 DE6 92 DE6 H47 H47 H 0 1 N N N -8.271 1.879 -8.152 -10.762 1.660 -0.937 H47 DE6 93 DE6 H48 H48 H 0 1 N N N -9.578 2.847 -8.290 -9.937 2.205 0.400 H48 DE6 94 DE6 H50 H50 H 0 1 N N N -6.390 5.742 -13.325 -4.095 -0.159 0.538 H50 DE6 95 DE6 H51 H51 H 0 1 N N N -0.246 0.604 -9.474 -1.530 -0.221 5.476 H51 DE6 96 DE6 H52 H52 H 0 1 N N N -1.317 1.764 -9.055 -2.988 0.262 6.115 H52 DE6 97 DE6 H54 H54 H 0 1 N N N -4.228 5.083 -12.669 -2.375 -3.275 -2.288 H54 DE6 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 DE6 N14 C12 DOUB N N 1 DE6 N11 C12 SING N N 2 DE6 N11 C10 SING N N 3 DE6 C12 N13 SING N N 4 DE6 N08 C06 SING N N 5 DE6 N08 C09 SING N N 6 DE6 C06 C07 SING N N 7 DE6 C06 C05 SING N N 8 DE6 C15 C10 SING N N 9 DE6 C15 C16 SING N N 10 DE6 N04 C05 SING N N 11 DE6 N04 C03 SING N N 12 DE6 C10 C09 SING N N 13 DE6 C05 O46 DOUB N N 14 DE6 C09 O45 DOUB N N 15 DE6 C17 C16 SING N N 16 DE6 C17 C18 SING N N 17 DE6 C03 C02 SING N N 18 DE6 C01 C02 DOUB Y N 19 DE6 C01 C44 SING Y N 20 DE6 C02 C42 SING Y N 21 DE6 C18 N19 SING N N 22 DE6 C44 C43 DOUB Y N 23 DE6 C42 C41 DOUB Y N 24 DE6 O39 C38 DOUB N N 25 DE6 N19 C20 SING N N 26 DE6 C43 C41 SING Y N 27 DE6 C41 C40 SING N N 28 DE6 O21 C20 DOUB N N 29 DE6 C20 C22 SING N N 30 DE6 C38 C40 SING N N 31 DE6 C38 N37 SING N N 32 DE6 O30 C29 DOUB N N 33 DE6 C29 C31 SING N N 34 DE6 C29 N28 SING N N 35 DE6 C31 N37 SING N N 36 DE6 C31 C32 SING N N 37 DE6 N28 C22 SING N N 38 DE6 C22 C23 SING N N 39 DE6 C32 C33 SING N N 40 DE6 C33 C34 SING N N 41 DE6 C23 C24 SING N N 42 DE6 C34 C35 SING N N 43 DE6 C24 C25 SING N N 44 DE6 C35 N36 SING N N 45 DE6 C25 C26 SING N N 46 DE6 C26 N27 SING N N 47 DE6 C10 H1 SING N N 48 DE6 C15 H2 SING N N 49 DE6 C15 H3 SING N N 50 DE6 C17 H4 SING N N 51 DE6 C17 H5 SING N N 52 DE6 C22 H6 SING N N 53 DE6 C24 H7 SING N N 54 DE6 C24 H8 SING N N 55 DE6 C26 H9 SING N N 56 DE6 C26 H10 SING N N 57 DE6 C01 H11 SING N N 58 DE6 C03 H12 SING N N 59 DE6 C03 H13 SING N N 60 DE6 C06 H14 SING N N 61 DE6 C07 H15 SING N N 62 DE6 C07 H16 SING N N 63 DE6 C07 H17 SING N N 64 DE6 C16 H18 SING N N 65 DE6 C16 H19 SING N N 66 DE6 C18 H20 SING N N 67 DE6 C18 H21 SING N N 68 DE6 C23 H22 SING N N 69 DE6 C23 H23 SING N N 70 DE6 C25 H24 SING N N 71 DE6 C25 H25 SING N N 72 DE6 C31 H26 SING N N 73 DE6 C32 H27 SING N N 74 DE6 C32 H28 SING N N 75 DE6 C33 H29 SING N N 76 DE6 C33 H30 SING N N 77 DE6 C34 H31 SING N N 78 DE6 C34 H32 SING N N 79 DE6 C35 H33 SING N N 80 DE6 C35 H34 SING N N 81 DE6 C40 H35 SING N N 82 DE6 C40 H36 SING N N 83 DE6 C42 H37 SING N N 84 DE6 C43 H38 SING N N 85 DE6 C44 H39 SING N N 86 DE6 N04 H40 SING N N 87 DE6 N08 H41 SING N N 88 DE6 N11 H42 SING N N 89 DE6 N13 H43 SING N N 90 DE6 N13 H44 SING N N 91 DE6 N14 H45 SING N N 92 DE6 N19 H46 SING N N 93 DE6 N27 H47 SING N N 94 DE6 N27 H48 SING N N 95 DE6 N28 H50 SING N N 96 DE6 N36 H51 SING N N 97 DE6 N36 H52 SING N N 98 DE6 N37 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 DE6 InChI InChI 1.03 "InChI=1S/C31H52N10O5/c1-20-27(43)37-19-22-10-8-9-21(17-22)18-26(42)39-24(12-3-6-15-33)30(46)40-23(11-2-5-14-32)28(44)36-16-7-4-13-25(29(45)38-20)41-31(34)35/h8-10,17,20,23-25H,2-7,11-16,18-19,32-33H2,1H3,(H,36,44)(H,37,43)(H,38,45)(H,39,42)(H,40,46)(H4,34,35,41)/t20-,23-,24-,25+/m0/s1" DE6 InChIKey InChI 1.03 WUGZEUIQIOXIIV-WAABAYLZSA-N DE6 SMILES_CANONICAL CACTVS 3.385 "C[C@@H]1NC(=O)[C@@H](CCCCNC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)Cc2cccc(CNC1=O)c2)NC(N)=N" DE6 SMILES CACTVS 3.385 "C[CH]1NC(=O)[CH](CCCCNC(=O)[CH](CCCCN)NC(=O)[CH](CCCCN)NC(=O)Cc2cccc(CNC1=O)c2)NC(N)=N" DE6 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)[C@@H](NC1=O)C)CCCCN)CCCCN" DE6 SMILES "OpenEye OEToolkits" 2.0.7 "CC1C(=O)NCc2cccc(c2)CC(=O)NC(C(=O)NC(C(=O)NCCCCC(C(=O)N1)NC(=N)N)CCCCN)CCCCN" # _pdbx_chem_comp_identifier.comp_id DE6 _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-[(5~{S},8~{R},15~{S},18~{S})-15,18-bis(4-azanylbutyl)-5-methyl-4,7,14,17,20-pentakis(oxidanylidene)-3,6,13,16,19-pentazabicyclo[20.3.1]hexacosa-1(25),22(26),23-trien-8-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 DE6 "Create component" 2019-07-30 PDBJ DE6 "Initial release" 2020-06-17 RCSB ##