data_Q8B # _chem_comp.id Q8B _chem_comp.name "N-cyclopentyl-2-[(11,15-dimethyl-10-oxo-8-oxa-2,11,15,19,21,23-hexazatetracyclo[15.6.1.13,7.020,24]pentacosa-1(23),3(25),4,6,17,20(24),21-heptaen-6-yl)oxy]acetamide " _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C27 H35 N7 O4" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2020-05-26 _chem_comp.pdbx_modified_date 2020-05-29 _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 521.611 _chem_comp.one_letter_code ? _chem_comp.three_letter_code Q8B _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 6Z51 _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site PDBE # # 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 Q8B O3 O1 O 0 1 N N N 34.841 34.976 19.975 3.068 -0.281 0.175 O3 Q8B 1 Q8B C4 C1 C 0 1 N N N 36.391 28.316 20.543 -3.366 -4.012 0.684 C4 Q8B 2 Q8B C5 C2 C 0 1 N N N 33.934 28.321 20.250 -1.739 -4.994 -1.080 C5 Q8B 3 Q8B O4 O2 O 0 1 N N N 36.891 35.986 21.306 5.520 -0.990 0.702 O4 Q8B 4 Q8B C6 C3 C 0 1 N N N 35.194 30.413 20.702 -1.058 -3.339 0.648 C6 Q8B 5 Q8B N1 N1 N 0 1 N N N 37.155 28.463 16.807 -5.426 -1.105 -0.373 N1 Q8B 6 Q8B C7 C4 C 0 1 N N N 33.907 31.187 20.503 0.283 -3.181 -0.030 C7 Q8B 7 Q8B C8 C5 C 0 1 Y N N 34.959 32.817 19.126 0.756 -0.848 0.116 C8 Q8B 8 Q8B N2 N2 N 0 1 N N N 35.150 29.079 20.506 -2.016 -4.118 0.064 N2 Q8B 9 Q8B C9 C6 C 0 1 Y N N 35.391 31.882 18.188 -0.551 -0.479 -0.158 C9 Q8B 10 Q8B C10 C7 C 0 1 Y N N 36.127 32.298 17.085 -0.844 0.791 -0.633 C10 Q8B 11 Q8B C11 C8 C 0 1 Y N N 36.512 33.629 16.965 0.189 1.699 -0.843 C11 Q8B 12 Q8B C12 C9 C 0 1 Y N N 36.080 34.565 17.889 1.502 1.342 -0.573 C12 Q8B 13 Q8B N3 N3 N 0 1 N N N 36.558 38.118 20.586 6.528 0.907 0.150 N3 Q8B 14 Q8B C13 C10 C 0 1 Y N N 35.297 34.168 18.969 1.781 0.068 -0.094 C13 Q8B 15 Q8B C14 C11 C 0 1 N N N 35.037 36.377 19.869 4.071 0.710 -0.060 C14 Q8B 16 Q8B C15 C12 C 0 1 N N N 36.249 36.814 20.651 5.424 0.147 0.292 C15 Q8B 17 Q8B N4 N4 N 0 1 N N N 36.418 31.323 16.131 -2.170 1.116 -0.910 N4 Q8B 18 Q8B C1 C13 C 0 1 N N N 38.598 28.238 16.673 -5.653 -0.432 0.951 C1 Q8B 19 Q8B C26 C14 C 0 1 N N N 36.439 27.986 15.634 -5.210 -0.008 -1.368 C26 Q8B 20 Q8B C25 C15 C 0 1 Y N N 36.797 28.717 14.394 -5.324 1.343 -0.725 C25 Q8B 21 Q8B C27 C16 C 0 1 Y N N 36.814 30.115 14.112 -4.237 2.194 -0.229 C27 Q8B 22 Q8B C23 C17 C 0 1 Y N N 37.086 30.264 12.738 -4.854 3.331 0.335 C23 Q8B 23 Q8B N7 N5 N 0 1 Y N N 37.228 29.013 12.220 -6.196 3.211 0.118 N7 Q8B 24 Q8B C24 C18 C 0 1 Y N N 37.071 28.094 13.214 -6.468 2.036 -0.530 C24 Q8B 25 Q8B N6 N6 N 0 1 Y N N 37.111 31.425 12.070 -4.083 4.233 0.948 N6 Q8B 26 Q8B C22 C19 C 0 1 Y N N 36.848 32.499 12.826 -2.778 4.070 1.007 C22 Q8B 27 Q8B N5 N7 N 0 1 Y N N 36.577 32.556 14.136 -2.154 3.055 0.438 N5 Q8B 28 Q8B C21 C20 C 0 1 Y N N 36.570 31.359 14.765 -2.839 2.117 -0.220 C21 Q8B 29 Q8B O2 O3 O 0 1 N N N 34.215 32.534 20.244 0.998 -2.102 0.590 O2 Q8B 30 Q8B O1 O4 O 0 1 N N N 36.233 30.988 21.001 -1.280 -2.771 1.700 O1 Q8B 31 Q8B C3 C21 C 0 1 N N N 37.189 28.541 19.282 -4.317 -3.306 -0.277 C3 Q8B 32 Q8B C2 C22 C 0 1 N N N 36.608 27.898 18.050 -4.102 -1.791 -0.202 C2 Q8B 33 Q8B C16 C23 C 0 1 N N N 37.828 38.670 21.061 7.843 0.360 0.491 C16 Q8B 34 Q8B C20 C24 C 0 1 N N N 37.641 39.855 21.996 8.811 1.501 0.851 C20 Q8B 35 Q8B C19 C25 C 0 1 N N N 38.950 40.574 21.928 9.971 1.432 -0.164 C19 Q8B 36 Q8B C18 C26 C 0 1 N N N 39.285 40.557 20.466 9.362 0.703 -1.387 C18 Q8B 37 Q8B C17 C27 C 0 1 N N N 38.689 39.265 19.911 8.449 -0.362 -0.731 C17 Q8B 38 Q8B H1 H1 H 0 1 N N N 36.155 27.246 20.636 -3.744 -5.016 0.898 H1 Q8B 39 Q8B H2 H2 H 0 1 N N N 36.987 28.636 21.410 -3.307 -3.452 1.616 H2 Q8B 40 Q8B H3 H3 H 0 1 N N N 33.070 29.002 20.246 -1.906 -4.445 -2.007 H3 Q8B 41 Q8B H4 H4 H 0 1 N N N 34.012 27.822 19.273 -0.703 -5.330 -1.038 H4 Q8B 42 Q8B H5 H5 H 0 1 N N N 33.801 27.565 21.038 -2.402 -5.858 -1.045 H5 Q8B 43 Q8B H7 H7 H 0 1 N N N 33.292 31.118 21.412 0.858 -4.101 0.084 H7 Q8B 44 Q8B H8 H8 H 0 1 N N N 33.352 30.766 19.652 0.144 -2.964 -1.087 H8 Q8B 45 Q8B H9 H9 H 0 1 N N N 35.154 30.836 18.318 -1.360 -1.177 0.002 H9 Q8B 46 Q8B H10 H10 H 0 1 N N N 37.150 33.933 16.148 -0.026 2.684 -1.229 H10 Q8B 47 Q8B H11 H11 H 0 1 N N N 36.351 35.604 17.772 2.300 2.051 -0.734 H11 Q8B 48 Q8B H12 H12 H 0 1 N N N 35.886 38.745 20.193 6.451 1.817 -0.179 H12 Q8B 49 Q8B H13 H13 H 0 1 N N N 35.177 36.641 18.811 4.059 0.998 -1.111 H13 Q8B 50 Q8B H14 H14 H 0 1 N N N 34.150 36.895 20.262 3.870 1.584 0.559 H14 Q8B 51 Q8B H15 H15 H 0 1 N N N 36.541 30.410 16.521 -2.664 0.613 -1.570 H15 Q8B 52 Q8B H16 H16 H 0 1 N N N 39.112 28.608 17.572 -4.845 0.273 1.143 H16 Q8B 53 Q8B H17 H17 H 0 1 N N N 38.792 27.162 16.556 -6.603 0.102 0.928 H17 Q8B 54 Q8B H18 H18 H 0 1 N N N 38.972 28.776 15.790 -5.677 -1.183 1.740 H18 Q8B 55 Q8B H19 H19 H 0 1 N N N 35.360 28.105 15.811 -4.243 -0.137 -1.837 H19 Q8B 56 Q8B H20 H20 H 0 1 N N N 36.672 26.920 15.491 -5.993 -0.105 -2.129 H20 Q8B 57 Q8B H21 H21 H 0 1 N N N 37.418 28.802 11.261 -6.862 3.865 0.385 H21 Q8B 58 Q8B H22 H22 H 0 1 N N N 37.152 27.025 13.085 -7.447 1.709 -0.849 H22 Q8B 59 Q8B H23 H23 H 0 1 N N N 36.856 33.447 12.309 -2.193 4.800 1.551 H23 Q8B 60 Q8B H24 H24 H 0 1 N N N 38.199 28.134 19.438 -4.145 -3.648 -1.298 H24 Q8B 61 Q8B H25 H25 H 0 1 N N N 37.254 29.625 19.106 -5.347 -3.541 -0.000 H25 Q8B 62 Q8B H26 H26 H 0 1 N N N 35.518 28.047 18.055 -3.437 -1.470 -0.991 H26 Q8B 63 Q8B H27 H27 H 0 1 N N N 36.831 26.821 18.076 -3.714 -1.524 0.775 H27 Q8B 64 Q8B H28 H28 H 0 1 N N N 38.410 37.890 21.574 7.754 -0.332 1.328 H28 Q8B 65 Q8B H29 H29 H 0 1 N N N 36.821 40.501 21.650 8.302 2.461 0.772 H29 Q8B 66 Q8B H30 H30 H 0 1 N N N 37.433 39.516 23.022 9.191 1.362 1.863 H30 Q8B 67 Q8B H31 H31 H 0 1 N N N 39.718 40.048 22.513 10.296 2.435 -0.440 H31 Q8B 68 Q8B H32 H32 H 0 1 N N N 38.851 41.606 22.296 10.804 0.862 0.247 H32 Q8B 69 Q8B H33 H33 H 0 1 N N N 40.376 40.566 20.324 8.776 1.392 -1.996 H33 Q8B 70 Q8B H34 H34 H 0 1 N N N 38.842 41.429 19.963 10.143 0.231 -1.984 H34 Q8B 71 Q8B H35 H35 H 0 1 N N N 38.061 39.478 19.033 9.035 -1.224 -0.412 H35 Q8B 72 Q8B H36 H36 H 0 1 N N N 39.489 38.564 19.629 7.662 -0.668 -1.421 H36 Q8B 73 # # 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 Q8B N6 C23 DOUB Y N 1 Q8B N6 C22 SING Y N 2 Q8B N7 C23 SING Y N 3 Q8B N7 C24 SING Y N 4 Q8B C23 C27 SING Y N 5 Q8B C22 N5 DOUB Y N 6 Q8B C24 C25 DOUB Y N 7 Q8B C27 C25 SING Y N 8 Q8B C27 C21 DOUB Y N 9 Q8B N5 C21 SING Y N 10 Q8B C25 C26 SING N N 11 Q8B C21 N4 SING N N 12 Q8B C26 N1 SING N N 13 Q8B N4 C10 SING N N 14 Q8B C1 N1 SING N N 15 Q8B N1 C2 SING N N 16 Q8B C11 C10 DOUB Y N 17 Q8B C11 C12 SING Y N 18 Q8B C10 C9 SING Y N 19 Q8B C12 C13 DOUB Y N 20 Q8B C2 C3 SING N N 21 Q8B C9 C8 DOUB Y N 22 Q8B C13 C8 SING Y N 23 Q8B C13 O3 SING N N 24 Q8B C8 O2 SING N N 25 Q8B C3 C4 SING N N 26 Q8B C14 O3 SING N N 27 Q8B C14 C15 SING N N 28 Q8B C17 C18 SING N N 29 Q8B C17 C16 SING N N 30 Q8B O2 C7 SING N N 31 Q8B C5 N2 SING N N 32 Q8B C18 C19 SING N N 33 Q8B C7 C6 SING N N 34 Q8B N2 C4 SING N N 35 Q8B N2 C6 SING N N 36 Q8B N3 C15 SING N N 37 Q8B N3 C16 SING N N 38 Q8B C15 O4 DOUB N N 39 Q8B C6 O1 DOUB N N 40 Q8B C16 C20 SING N N 41 Q8B C19 C20 SING N N 42 Q8B C4 H1 SING N N 43 Q8B C4 H2 SING N N 44 Q8B C5 H3 SING N N 45 Q8B C5 H4 SING N N 46 Q8B C5 H5 SING N N 47 Q8B C7 H7 SING N N 48 Q8B C7 H8 SING N N 49 Q8B C9 H9 SING N N 50 Q8B C11 H10 SING N N 51 Q8B C12 H11 SING N N 52 Q8B N3 H12 SING N N 53 Q8B C14 H13 SING N N 54 Q8B C14 H14 SING N N 55 Q8B N4 H15 SING N N 56 Q8B C1 H16 SING N N 57 Q8B C1 H17 SING N N 58 Q8B C1 H18 SING N N 59 Q8B C26 H19 SING N N 60 Q8B C26 H20 SING N N 61 Q8B N7 H21 SING N N 62 Q8B C24 H22 SING N N 63 Q8B C22 H23 SING N N 64 Q8B C3 H24 SING N N 65 Q8B C3 H25 SING N N 66 Q8B C2 H26 SING N N 67 Q8B C2 H27 SING N N 68 Q8B C16 H28 SING N N 69 Q8B C20 H29 SING N N 70 Q8B C20 H30 SING N N 71 Q8B C19 H31 SING N N 72 Q8B C19 H32 SING N N 73 Q8B C18 H33 SING N N 74 Q8B C18 H34 SING N N 75 Q8B C17 H35 SING N N 76 Q8B C17 H36 SING N N 77 # # 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 Q8B InChI InChI 1.03 "InChI=1S/C27H35N7O4/c1-33-10-5-11-34(2)24(36)16-38-22-12-20(32-27-25-18(14-33)13-28-26(25)29-17-30-27)8-9-21(22)37-15-23(35)31-19-6-3-4-7-19/h8-9,12-13,17,19H,3-7,10-11,14-16H2,1-2H3,(H,31,35)(H2,28,29,30,32)" Q8B InChIKey InChI 1.03 MUBFRUUNEUDLMA-UHFFFAOYSA-N Q8B SMILES_CANONICAL CACTVS 3.385 "CN1CCCN(C)C(=O)COc2cc(Nc3ncnc4[nH]cc(C1)c34)ccc2OCC(=O)NC5CCCC5" Q8B SMILES CACTVS 3.385 "CN1CCCN(C)C(=O)COc2cc(Nc3ncnc4[nH]cc(C1)c34)ccc2OCC(=O)NC5CCCC5" Q8B SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CN1CCCN(C(=O)COc2cc(ccc2OCC(=O)NC3CCCC3)Nc4c5c(c[nH]c5ncn4)C1)C" Q8B SMILES "OpenEye OEToolkits" 2.0.7 "CN1CCCN(C(=O)COc2cc(ccc2OCC(=O)NC3CCCC3)Nc4c5c(c[nH]c5ncn4)C1)C" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site Q8B "Create component" 2020-05-26 PDBE Q8B "Initial release" 2020-06-03 RCSB ##