data_Q7Z # _chem_comp.id Q7Z _chem_comp.name "6-(2-methoxyethoxy)-11,15-dimethyl-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-10-one " _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C23 H30 N6 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 454.522 _chem_comp.one_letter_code ? _chem_comp.three_letter_code Q7Z _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 6Z5B _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 Q7Z O3 O1 O 0 1 N N N 27.529 29.576 13.343 -2.789 1.468 0.735 O3 Q7Z 1 Q7Z C4 C1 C 0 1 Y N N 29.534 28.482 12.773 -3.057 -0.887 0.473 C4 Q7Z 2 Q7Z C5 C2 C 0 1 Y N N 30.646 28.332 11.964 -2.492 -2.149 0.389 C5 Q7Z 3 Q7Z O4 O2 O 0 1 N N N 28.014 32.050 14.222 -0.851 3.011 1.541 O4 Q7Z 4 Q7Z C6 C3 C 0 1 Y N N 30.845 29.160 10.881 -1.118 -2.304 0.481 C6 Q7Z 5 Q7Z N1 N1 N 0 1 N N N 26.639 33.159 12.837 -0.195 3.713 -0.484 N1 Q7Z 6 Q7Z C7 C4 C 0 1 Y N N 29.937 30.183 10.610 -0.306 -1.203 0.665 C7 Q7Z 7 Q7Z C8 C5 C 0 1 Y N N 28.826 30.352 11.433 -0.876 0.071 0.774 C8 Q7Z 8 Q7Z N2 N2 N 0 1 N N N 27.920 33.134 8.776 4.169 1.943 -0.173 N2 Q7Z 9 Q7Z C9 C6 C 0 1 Y N N 28.616 29.503 12.507 -2.240 0.221 0.665 C9 Q7Z 10 Q7Z C10 C7 C 0 1 N N N 26.523 30.653 13.105 -2.293 2.403 -0.238 C10 Q7Z 11 Q7Z C11 C8 C 0 1 N N N 27.098 32.027 13.424 -1.060 3.059 0.344 C11 Q7Z 12 Q7Z C12 C9 C 0 1 N N N 27.193 34.480 13.186 -0.492 4.004 -1.890 C12 Q7Z 13 Q7Z N3 N3 N 0 1 Y N N 30.941 32.697 5.332 5.206 -2.120 -1.108 N3 Q7Z 14 Q7Z C13 C10 C 0 1 N N N 25.614 33.178 11.799 1.088 4.103 0.153 C13 Q7Z 15 Q7Z C14 C11 C 0 1 N N N 26.069 32.858 10.394 2.236 3.438 -0.614 C14 Q7Z 16 Q7Z C15 C12 C 0 1 N N N 27.242 33.700 9.924 3.398 3.135 0.325 C15 Q7Z 17 Q7Z N4 N4 N 0 1 Y N N 32.419 30.957 6.126 3.758 -4.071 -0.546 N4 Q7Z 18 Q7Z C1 C13 C 0 1 N N N 30.378 27.536 17.882 -8.240 -0.356 -1.274 C1 Q7Z 19 Q7Z O1 O3 O 0 1 N N N 30.457 27.693 16.449 -6.881 -0.756 -1.091 O1 Q7Z 20 Q7Z C2 C14 C 0 1 N N N 30.104 26.527 15.749 -6.661 -1.550 0.077 C2 Q7Z 21 Q7Z C3 C15 C 0 1 N N N 30.234 26.750 14.289 -5.179 -1.919 0.171 C3 Q7Z 22 Q7Z O2 O4 O 0 1 N N N 29.267 27.714 13.868 -4.405 -0.734 0.368 O2 Q7Z 23 Q7Z C16 C16 C 0 1 N N N 27.052 32.783 7.644 5.366 1.898 0.741 C16 Q7Z 24 Q7Z C17 C17 C 0 1 N N N 29.030 33.948 8.305 3.336 0.773 0.229 C17 Q7Z 25 Q7Z C18 C18 C 0 1 Y N N 29.740 33.090 7.196 3.903 -0.525 -0.263 C18 Q7Z 26 Q7Z C19 C19 C 0 1 Y N N 29.919 33.430 5.886 5.066 -0.773 -0.879 C19 Q7Z 27 Q7Z C20 C20 C 0 1 Y N N 31.416 31.836 6.273 4.112 -2.789 -0.631 C20 Q7Z 28 Q7Z C21 C21 C 0 1 Y N N 32.581 30.217 7.218 2.592 -4.403 -0.036 C21 Q7Z 29 Q7Z N5 N5 N 0 1 Y N N 31.904 30.259 8.359 1.702 -3.522 0.392 N5 Q7Z 30 Q7Z C22 C22 C 0 1 Y N N 30.899 31.143 8.464 1.960 -2.220 0.355 C22 Q7Z 31 Q7Z N6 N6 N 0 1 N N N 30.113 31.115 9.590 1.074 -1.257 0.704 N6 Q7Z 32 Q7Z C23 C23 C 0 1 Y N N 30.623 32.019 7.442 3.232 -1.825 -0.122 C23 Q7Z 33 Q7Z H1 H1 H 0 1 N N N 31.366 27.557 12.184 -3.124 -3.014 0.248 H1 Q7Z 34 Q7Z H2 H2 H 0 1 N N N 31.704 29.017 10.242 -0.683 -3.291 0.411 H2 Q7Z 35 Q7Z H3 H3 H 0 1 N N N 28.125 31.149 11.233 -0.241 0.927 0.944 H3 Q7Z 36 Q7Z H5 H5 H 0 1 N N N 26.216 30.629 12.049 -2.040 1.866 -1.152 H5 Q7Z 37 Q7Z H6 H6 H 0 1 N N N 25.647 30.473 13.746 -3.053 3.153 -0.446 H6 Q7Z 38 Q7Z H7 H7 H 0 1 N N N 27.953 34.363 13.972 -1.481 3.620 -2.139 H7 Q7Z 39 Q7Z H8 H8 H 0 1 N N N 27.654 34.931 12.295 -0.468 5.082 -2.050 H8 Q7Z 40 Q7Z H9 H9 H 0 1 N N N 26.385 35.131 13.551 0.254 3.525 -2.524 H9 Q7Z 41 Q7Z H10 H10 H 0 1 N N N 31.279 32.782 4.395 5.966 -2.534 -1.546 H10 Q7Z 42 Q7Z H11 H11 H 0 1 N N N 25.171 34.185 11.785 1.201 5.187 0.116 H11 Q7Z 43 Q7Z H12 H12 H 0 1 N N N 24.844 32.443 12.076 1.102 3.770 1.191 H12 Q7Z 44 Q7Z H13 H13 H 0 1 N N N 25.225 33.026 9.709 1.881 2.516 -1.068 H13 Q7Z 45 Q7Z H14 H14 H 0 1 N N N 26.365 31.799 10.358 2.576 4.116 -1.400 H14 Q7Z 46 Q7Z H15 H15 H 0 1 N N N 27.964 33.788 10.749 3.027 2.898 1.317 H15 Q7Z 47 Q7Z H16 H16 H 0 1 N N N 26.870 34.700 9.654 4.081 3.980 0.362 H16 Q7Z 48 Q7Z H17 H17 H 0 1 N N N 30.665 28.479 18.371 -8.871 -1.240 -1.363 H17 Q7Z 49 Q7Z H18 H18 H 0 1 N N N 29.348 27.275 18.166 -8.563 0.236 -0.417 H18 Q7Z 50 Q7Z H19 H19 H 0 1 N N N 31.061 26.735 18.201 -8.324 0.243 -2.181 H19 Q7Z 51 Q7Z H20 H20 H 0 1 N N N 29.063 26.262 15.985 -6.951 -0.983 0.961 H20 Q7Z 52 Q7Z H21 H21 H 0 1 N N N 30.769 25.705 16.052 -7.259 -2.459 0.016 H21 Q7Z 53 Q7Z H22 H22 H 0 1 N N N 30.064 25.803 13.756 -5.026 -2.597 1.011 H22 Q7Z 54 Q7Z H23 H23 H 0 1 N N N 31.245 27.121 14.063 -4.867 -2.408 -0.752 H23 Q7Z 55 Q7Z H24 H24 H 0 1 N N N 26.213 32.168 8.001 5.031 1.776 1.771 H24 Q7Z 56 Q7Z H25 H25 H 0 1 N N N 26.662 33.702 7.183 6.003 1.057 0.464 H25 Q7Z 57 Q7Z H26 H26 H 0 1 N N N 27.631 32.217 6.900 5.929 2.826 0.649 H26 Q7Z 58 Q7Z H27 H27 H 0 1 N N N 29.726 34.163 9.129 3.290 0.762 1.317 H27 Q7Z 59 Q7Z H28 H28 H 0 1 N N N 28.661 34.894 7.882 2.340 0.916 -0.180 H28 Q7Z 60 Q7Z H29 H29 H 0 1 N N N 29.338 34.172 5.358 5.792 -0.029 -1.174 H29 Q7Z 61 Q7Z H30 H30 H 0 1 N N N 33.371 29.482 7.171 2.350 -5.452 0.042 H30 Q7Z 62 Q7Z H31 H31 H 0 1 N N N 29.550 31.934 9.700 1.487 -0.448 1.063 H31 Q7Z 63 # # 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 Q7Z N3 C19 SING Y N 1 Q7Z N3 C20 SING Y N 2 Q7Z C19 C18 DOUB Y N 3 Q7Z N4 C20 DOUB Y N 4 Q7Z N4 C21 SING Y N 5 Q7Z C20 C23 SING Y N 6 Q7Z C18 C23 SING Y N 7 Q7Z C18 C17 SING N N 8 Q7Z C21 N5 DOUB Y N 9 Q7Z C23 C22 DOUB Y N 10 Q7Z C16 N2 SING N N 11 Q7Z C17 N2 SING N N 12 Q7Z N5 C22 SING Y N 13 Q7Z C22 N6 SING N N 14 Q7Z N2 C15 SING N N 15 Q7Z N6 C7 SING N N 16 Q7Z C15 C14 SING N N 17 Q7Z C14 C13 SING N N 18 Q7Z C7 C6 DOUB Y N 19 Q7Z C7 C8 SING Y N 20 Q7Z C6 C5 SING Y N 21 Q7Z C8 C9 DOUB Y N 22 Q7Z C13 N1 SING N N 23 Q7Z C5 C4 DOUB Y N 24 Q7Z C9 C4 SING Y N 25 Q7Z C9 O3 SING N N 26 Q7Z C4 O2 SING N N 27 Q7Z N1 C12 SING N N 28 Q7Z N1 C11 SING N N 29 Q7Z C10 O3 SING N N 30 Q7Z C10 C11 SING N N 31 Q7Z C11 O4 DOUB N N 32 Q7Z O2 C3 SING N N 33 Q7Z C3 C2 SING N N 34 Q7Z C2 O1 SING N N 35 Q7Z O1 C1 SING N N 36 Q7Z C5 H1 SING N N 37 Q7Z C6 H2 SING N N 38 Q7Z C8 H3 SING N N 39 Q7Z C10 H5 SING N N 40 Q7Z C10 H6 SING N N 41 Q7Z C12 H7 SING N N 42 Q7Z C12 H8 SING N N 43 Q7Z C12 H9 SING N N 44 Q7Z N3 H10 SING N N 45 Q7Z C13 H11 SING N N 46 Q7Z C13 H12 SING N N 47 Q7Z C14 H13 SING N N 48 Q7Z C14 H14 SING N N 49 Q7Z C15 H15 SING N N 50 Q7Z C15 H16 SING N N 51 Q7Z C1 H17 SING N N 52 Q7Z C1 H18 SING N N 53 Q7Z C1 H19 SING N N 54 Q7Z C2 H20 SING N N 55 Q7Z C2 H21 SING N N 56 Q7Z C3 H22 SING N N 57 Q7Z C3 H23 SING N N 58 Q7Z C16 H24 SING N N 59 Q7Z C16 H25 SING N N 60 Q7Z C16 H26 SING N N 61 Q7Z C17 H27 SING N N 62 Q7Z C17 H28 SING N N 63 Q7Z C19 H29 SING N N 64 Q7Z C21 H30 SING N N 65 Q7Z N6 H31 SING N N 66 # # 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 Q7Z InChI InChI 1.03 "InChI=1S/C23H30N6O4/c1-28-7-4-8-29(2)20(30)14-33-19-11-17(5-6-18(19)32-10-9-31-3)27-23-21-16(13-28)12-24-22(21)25-15-26-23/h5-6,11-12,15H,4,7-10,13-14H2,1-3H3,(H2,24,25,26,27)" Q7Z InChIKey InChI 1.03 HGGMHYCPDXPSRF-UHFFFAOYSA-N Q7Z SMILES_CANONICAL CACTVS 3.385 "COCCOc1ccc2Nc3ncnc4[nH]cc(CN(C)CCCN(C)C(=O)COc1c2)c34" Q7Z SMILES CACTVS 3.385 "COCCOc1ccc2Nc3ncnc4[nH]cc(CN(C)CCCN(C)C(=O)COc1c2)c34" Q7Z SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CN1CCCN(C(=O)COc2cc(ccc2OCCOC)Nc3c4c(c[nH]c4ncn3)C1)C" Q7Z SMILES "OpenEye OEToolkits" 2.0.7 "CN1CCCN(C(=O)COc2cc(ccc2OCCOC)Nc3c4c(c[nH]c4ncn3)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 Q7Z "Create component" 2020-05-26 PDBE Q7Z "Initial release" 2020-06-03 RCSB ##