data_S7E # _chem_comp.id S7E _chem_comp.name "4-[[4-[(4-azanyl-1-methyl-pyrrol-2-yl)carbonylamino]-1-methyl-pyrrol-2-yl]carbonylamino]-~{N}-[2-[[(3~{S})-3-azanyl-4-oxidanylidene-butyl]carbamoyl]-1-methyl-imidazol-4-yl]-1-methyl-imidazole-2-carboxamide" _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C26 H32 N12 O5" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2020-03-18 _chem_comp.pdbx_modified_date 2020-06-19 _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 592.610 _chem_comp.one_letter_code ? _chem_comp.three_letter_code S7E _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 6M5B _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 S7E C18 C1 C 0 1 Y N N 3.724 1.496 18.173 5.103 0.770 0.038 C18 S7E 1 S7E C21 C2 C 0 1 Y N N 1.384 1.645 13.429 8.181 -3.543 0.090 C21 S7E 2 S7E C22 C3 C 0 1 N N N -1.171 -1.837 30.369 -7.797 -6.129 -0.396 C22 S7E 3 S7E C26 C4 C 0 1 N N N -1.984 1.155 29.364 -7.181 0.008 -0.104 C26 S7E 4 S7E C27 C5 C 0 1 Y N N 0.540 2.103 27.040 -4.155 1.937 -0.067 C27 S7E 5 S7E C29 C6 C 0 1 Y N N 0.751 3.050 28.036 -5.065 2.950 -0.034 C29 S7E 6 S7E C30 C7 C 0 1 N N N -0.293 3.559 30.202 -7.586 3.078 -0.017 C30 S7E 7 S7E C31 C8 C 0 1 Y N N -0.865 1.778 28.570 -6.114 1.023 -0.082 C31 S7E 8 S7E C32 C9 C 0 1 N N N 2.683 2.378 25.848 -2.214 3.316 -0.034 C32 S7E 9 S7E C34 C10 C 0 1 Y N N 4.007 1.928 22.571 1.361 3.001 -0.047 C34 S7E 10 S7E C35 C11 C 0 1 Y N N 5.160 2.279 23.263 1.257 4.358 -0.012 C35 S7E 11 S7E C36 C12 C 0 1 N N N 5.717 2.836 25.586 -0.663 5.996 0.033 C36 S7E 12 S7E C37 C13 C 0 1 Y N N 3.506 2.236 24.587 -0.749 3.470 -0.032 C37 S7E 13 S7E C38 C14 C 0 1 N N N 5.081 1.580 20.353 3.741 2.909 -0.041 C38 S7E 14 S7E C39 C15 C 0 1 Y N N 4.058 1.229 16.860 6.468 0.469 0.154 C39 S7E 15 S7E C40 C16 C 0 1 Y N N 5.421 0.963 16.799 7.146 1.644 0.240 C40 S7E 16 S7E C41 C17 C 0 1 N N N 7.277 0.839 18.388 6.587 4.093 0.242 C41 S7E 17 S7E C42 C18 C 0 1 Y N N 4.917 1.354 18.870 4.988 2.144 0.058 C42 S7E 18 S7E C43 C19 C 0 1 N N N 3.510 0.698 14.478 6.242 -1.905 0.082 C43 S7E 19 S7E C44 C20 C 0 1 Y N N 2.498 0.815 13.365 6.838 -3.242 -0.008 C44 S7E 20 S7E C45 C21 C 0 1 Y N N 0.731 1.480 12.221 8.304 -4.931 -0.059 C45 S7E 21 S7E C46 C22 C 0 1 Y N N 1.473 0.565 11.483 7.058 -5.442 -0.236 C46 S7E 22 S7E C47 C23 C 0 1 N N N 3.533 -0.755 11.765 4.708 -4.557 -0.361 C47 S7E 23 S7E C49 C24 C 0 1 N N S -2.485 -2.604 30.440 -8.408 -4.762 -0.230 C49 S7E 24 S7E C50 C25 C 0 1 N N N -3.566 -2.056 29.507 -7.300 -3.707 -0.207 C50 S7E 25 S7E C51 C26 C 0 1 N N N -3.765 -0.542 29.559 -7.925 -2.311 -0.164 C51 S7E 26 S7E N12 N1 N 0 1 N N N -2.723 0.076 28.760 -6.864 -1.301 -0.142 N12 S7E 27 S7E N13 N2 N 0 1 Y N N -0.141 2.801 28.969 -6.300 2.376 -0.043 N13 S7E 28 S7E N14 N3 N 0 1 N N N 1.294 1.959 25.823 -2.761 2.084 -0.065 N14 S7E 29 S7E N15 N4 N 0 1 Y N N 4.805 2.462 24.515 -0.071 4.656 -0.002 N15 S7E 30 S7E N16 N5 N 0 1 N N N 3.896 1.661 21.155 2.556 2.267 -0.062 N16 S7E 31 S7E N17 N6 N 0 1 Y N N 5.887 1.060 18.030 6.254 2.668 0.182 N17 S7E 32 S7E N19 N7 N 0 1 N N N 3.142 1.264 15.758 7.034 -0.819 0.177 N19 S7E 33 S7E N20 N8 N 0 1 Y N N 2.527 0.196 12.198 6.159 -4.422 -0.207 N20 S7E 34 S7E N22 N9 N 0 1 N N N -0.494 2.152 11.845 9.505 -5.665 -0.029 N22 S7E 35 S7E N23 N10 N 0 1 N N N -2.930 -2.660 31.823 -9.158 -4.711 1.032 N23 S7E 36 S7E N28 N11 N 0 1 Y N N -0.461 1.321 27.396 -4.819 0.781 -0.096 N28 S7E 37 S7E N33 N12 N 0 1 Y N N 3.000 1.920 23.415 0.129 2.489 -0.059 N33 S7E 38 S7E O4 O1 O 0 1 N N N -0.838 -1.125 31.258 -7.968 -6.974 0.450 O4 S7E 39 S7E O5 O2 O 0 1 N N N -2.207 1.518 30.474 -8.347 0.351 -0.087 O5 S7E 40 S7E O6 O3 O 0 1 N N N 3.191 2.888 26.798 -2.929 4.299 -0.007 O6 S7E 41 S7E O7 O4 O 0 1 N N N 6.163 1.699 20.819 3.776 4.124 -0.105 O7 S7E 42 S7E O8 O5 O 0 1 N N N 4.554 0.174 14.288 5.031 -1.777 0.072 O8 S7E 43 S7E H1 H1 H 0 1 N N N 2.754 1.757 18.569 4.295 0.059 -0.053 H1 S7E 44 S7E H2 H2 H 0 1 N N N 1.091 2.284 14.249 8.986 -2.840 0.247 H2 S7E 45 S7E H3 H3 H 0 1 N N N -0.536 -1.942 29.501 -7.205 -6.354 -1.271 H3 S7E 46 S7E H4 H4 H 0 1 N N N 1.496 3.831 28.042 -4.849 4.008 -0.005 H4 S7E 47 S7E H5 H5 H 0 1 N N N -1.114 3.132 30.796 -7.910 3.281 -1.037 H5 S7E 48 S7E H6 H6 H 0 1 N N N 0.642 3.510 30.780 -8.328 2.456 0.484 H6 S7E 49 S7E H7 H7 H 0 1 N N N -0.521 4.608 29.962 -7.476 4.018 0.523 H7 S7E 50 S7E H8 H8 H 0 1 N N N 6.154 2.381 22.852 2.074 5.064 0.006 H8 S7E 51 S7E H9 H9 H 0 1 N N N 5.159 2.922 26.530 -0.810 6.355 -0.986 H9 S7E 52 S7E H10 H10 H 0 1 N N N 6.496 2.066 25.690 -1.623 5.956 0.547 H10 S7E 53 S7E H11 H11 H 0 1 N N N 6.186 3.802 25.348 0.005 6.674 0.564 H11 S7E 54 S7E H12 H12 H 0 1 N N N 5.990 0.723 15.913 8.216 1.746 0.338 H12 S7E 55 S7E H13 H13 H 0 1 N N N 7.404 0.981 19.471 6.671 4.489 -0.770 H13 S7E 56 S7E H14 H14 H 0 1 N N N 7.567 -0.187 18.116 5.801 4.627 0.777 H14 S7E 57 S7E H15 H15 H 0 1 N N N 7.913 1.556 17.848 7.535 4.224 0.764 H15 S7E 58 S7E H16 H16 H 0 1 N N N 1.231 0.213 10.491 6.820 -6.486 -0.377 H16 S7E 59 S7E H17 H17 H 0 1 N N N 4.291 -0.873 12.554 4.242 -4.615 0.622 H17 S7E 60 S7E H18 H18 H 0 1 N N N 3.057 -1.727 11.566 4.318 -3.693 -0.898 H18 S7E 61 S7E H19 H19 H 0 1 N N N 4.014 -0.387 10.847 4.486 -5.464 -0.923 H19 S7E 62 S7E H20 H20 H 0 1 N N N -2.273 -3.633 30.114 -9.083 -4.562 -1.062 H20 S7E 63 S7E H21 H21 H 0 1 N N N -4.520 -2.534 29.774 -6.677 -3.853 0.675 H21 S7E 64 S7E H22 H22 H 0 1 N N N -3.296 -2.328 28.476 -6.688 -3.804 -1.104 H22 S7E 65 S7E H23 H23 H 0 1 N N N -3.694 -0.192 30.599 -8.548 -2.165 -1.047 H23 S7E 66 S7E H24 H24 H 0 1 N N N -4.753 -0.281 29.151 -8.537 -2.215 0.733 H24 S7E 67 S7E H25 H25 H 0 1 N N N -2.526 -0.234 27.830 -5.934 -1.575 -0.156 H25 S7E 68 S7E H26 H26 H 0 1 N N N 0.878 1.585 24.994 -2.191 1.300 -0.087 H26 S7E 69 S7E H27 H27 H 0 1 N N N 2.997 1.533 20.737 2.530 1.298 -0.088 H27 S7E 70 S7E H28 H28 H 0 1 N N N 2.241 1.683 15.875 7.994 -0.925 0.261 H28 S7E 71 S7E H29 H29 H 0 1 N N N -0.788 2.752 12.589 10.350 -5.207 0.104 H29 S7E 72 S7E H30 H30 H 0 1 N N N -0.336 2.696 11.021 9.488 -6.628 -0.142 H30 S7E 73 S7E H31 H31 H 0 1 N N N -2.195 -3.023 32.396 -8.554 -4.893 1.819 H31 S7E 74 S7E H32 H32 H 0 1 N N N -3.171 -1.740 32.133 -9.631 -3.826 1.136 H32 S7E 75 # # 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 S7E C46 N20 SING Y N 1 S7E C46 C45 DOUB Y N 2 S7E C47 N20 SING N N 3 S7E N22 C45 SING N N 4 S7E N20 C44 SING Y N 5 S7E C45 C21 SING Y N 6 S7E C44 C21 DOUB Y N 7 S7E C44 C43 SING N N 8 S7E O8 C43 DOUB N N 9 S7E C43 N19 SING N N 10 S7E N19 C39 SING N N 11 S7E C40 C39 DOUB Y N 12 S7E C40 N17 SING Y N 13 S7E C39 C18 SING Y N 14 S7E N17 C41 SING N N 15 S7E N17 C42 SING Y N 16 S7E C18 C42 DOUB Y N 17 S7E C42 C38 SING N N 18 S7E C38 O7 DOUB N N 19 S7E C38 N16 SING N N 20 S7E N16 C34 SING N N 21 S7E C34 C35 DOUB Y N 22 S7E C34 N33 SING Y N 23 S7E C35 N15 SING Y N 24 S7E N33 C37 DOUB Y N 25 S7E N15 C37 SING Y N 26 S7E N15 C36 SING N N 27 S7E C37 C32 SING N N 28 S7E N14 C32 SING N N 29 S7E N14 C27 SING N N 30 S7E C32 O6 DOUB N N 31 S7E C27 N28 SING Y N 32 S7E C27 C29 DOUB Y N 33 S7E N28 C31 DOUB Y N 34 S7E C29 N13 SING Y N 35 S7E C31 N13 SING Y N 36 S7E C31 C26 SING N N 37 S7E N12 C26 SING N N 38 S7E N12 C51 SING N N 39 S7E N13 C30 SING N N 40 S7E C26 O5 DOUB N N 41 S7E C50 C51 SING N N 42 S7E C50 C49 SING N N 43 S7E C22 C49 SING N N 44 S7E C22 O4 DOUB N N 45 S7E C49 N23 SING N N 46 S7E C18 H1 SING N N 47 S7E C21 H2 SING N N 48 S7E C22 H3 SING N N 49 S7E C29 H4 SING N N 50 S7E C30 H5 SING N N 51 S7E C30 H6 SING N N 52 S7E C30 H7 SING N N 53 S7E C35 H8 SING N N 54 S7E C36 H9 SING N N 55 S7E C36 H10 SING N N 56 S7E C36 H11 SING N N 57 S7E C40 H12 SING N N 58 S7E C41 H13 SING N N 59 S7E C41 H14 SING N N 60 S7E C41 H15 SING N N 61 S7E C46 H16 SING N N 62 S7E C47 H17 SING N N 63 S7E C47 H18 SING N N 64 S7E C47 H19 SING N N 65 S7E C49 H20 SING N N 66 S7E C50 H21 SING N N 67 S7E C50 H22 SING N N 68 S7E C51 H23 SING N N 69 S7E C51 H24 SING N N 70 S7E N12 H25 SING N N 71 S7E N14 H26 SING N N 72 S7E N16 H27 SING N N 73 S7E N19 H28 SING N N 74 S7E N22 H29 SING N N 75 S7E N22 H30 SING N N 76 S7E N23 H31 SING N N 77 S7E N23 H32 SING N N 78 # # 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 S7E InChI InChI 1.03 "InChI=1S/C26H32N12O5/c1-35-9-15(28)7-17(35)23(40)30-16-8-18(36(2)10-16)24(41)33-19-11-38(4)22(32-19)26(43)34-20-12-37(3)21(31-20)25(42)29-6-5-14(27)13-39/h7-14H,5-6,27-28H2,1-4H3,(H,29,42)(H,30,40)(H,33,41)(H,34,43)/t14-/m0/s1" S7E InChIKey InChI 1.03 UZFBAFZKKPMVCV-AWEZNQCLSA-N S7E SMILES_CANONICAL CACTVS 3.385 "Cn1cc(N)cc1C(=O)Nc2cn(C)c(c2)C(=O)Nc3cn(C)c(n3)C(=O)Nc4cn(C)c(n4)C(=O)NCC[C@H](N)C=O" S7E SMILES CACTVS 3.385 "Cn1cc(N)cc1C(=O)Nc2cn(C)c(c2)C(=O)Nc3cn(C)c(n3)C(=O)Nc4cn(C)c(n4)C(=O)NCC[CH](N)C=O" S7E SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "Cn1cc(cc1C(=O)Nc2cc(n(c2)C)C(=O)Nc3cn(c(n3)C(=O)Nc4cn(c(n4)C(=O)NCC[C@@H](C=O)N)C)C)N" S7E SMILES "OpenEye OEToolkits" 2.0.7 "Cn1cc(cc1C(=O)Nc2cc(n(c2)C)C(=O)Nc3cn(c(n3)C(=O)Nc4cn(c(n4)C(=O)NCCC(C=O)N)C)C)N" # _pdbx_chem_comp_identifier.comp_id S7E _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 "4-[[4-[(4-azanyl-1-methyl-pyrrol-2-yl)carbonylamino]-1-methyl-pyrrol-2-yl]carbonylamino]-~{N}-[2-[[(3~{S})-3-azanyl-4-oxidanylidene-butyl]carbamoyl]-1-methyl-imidazol-4-yl]-1-methyl-imidazole-2-carboxamide" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site S7E "Create component" 2020-03-18 PDBJ S7E "Initial release" 2020-06-24 RCSB ##