data_0JZ # _chem_comp.id 0JZ _chem_comp.name "(4R,11R,18R)-4,11,18-tri(propan-2-yl)-6,13,20-triselena-3,10,17,22,23,24-hexaazatetracyclo[17.2.1.1~5,8~.1~12,15~]tetracosa-1(21),5(24),7,12(23),14,19(22)-hexaene-2,9,16-trione" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C24 H30 N6 O3 Se3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms "cyclic-tris-(R)-valineselenazole; QZ59-RRR" _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2009-02-06 _chem_comp.pdbx_modified_date 2020-05-26 _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 687.413 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 0JZ _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 3G60 _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site RCSB # 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 0JZ SE1 SE1 SE 0 0 Y N N 14.355 56.771 1.640 -3.431 -4.183 -0.169 SE1 0JZ 1 0JZ SE2 SE2 SE 0 0 Y N N 23.021 54.562 1.400 5.364 -0.890 -0.271 SE2 0JZ 2 0JZ SE3 SE3 SE 0 0 Y N N 18.042 51.317 -3.925 -1.901 5.065 -0.190 SE3 0JZ 3 0JZ C01 C01 C 0 1 Y N N 16.636 53.094 -2.489 -2.688 2.594 -0.299 C01 0JZ 4 0JZ C02 C02 C 0 1 N N N 15.715 53.972 -1.666 -3.445 1.329 -0.342 C02 0JZ 5 0JZ N03 N03 N 0 1 N N N 15.660 55.492 -1.755 -2.779 0.138 -0.422 N03 0JZ 6 0JZ C04 C04 C 0 1 N N R 14.823 56.340 -1.034 -3.663 -1.049 -0.493 C04 0JZ 7 0JZ C05 C05 C 0 1 Y N N 15.313 56.451 -0.023 -2.833 -2.300 -0.369 C05 0JZ 8 0JZ C07 C07 C 0 1 Y N N 15.966 56.769 2.482 -1.549 -4.810 -0.127 C07 0JZ 9 0JZ C08 C08 C 0 1 Y N N 17.157 56.573 1.880 -0.898 -3.622 -0.252 C08 0JZ 10 0JZ C09 C09 C 0 1 N N N 18.464 56.532 2.203 0.576 -3.642 -0.266 C09 0JZ 11 0JZ N10 N10 N 0 1 N N N 19.531 56.566 1.067 1.282 -2.479 -0.384 N10 0JZ 12 0JZ C11 C11 C 0 1 N N R 20.669 56.541 0.893 2.753 -2.664 -0.425 C11 0JZ 13 0JZ C12 C12 C 0 1 Y N N 21.572 55.297 0.480 3.426 -1.319 -0.354 C12 0JZ 14 0JZ C14 C14 C 0 1 Y N N 22.827 53.483 -0.121 4.964 1.053 -0.218 C14 0JZ 15 0JZ C15 C15 C 0 1 Y N N 21.836 53.542 -1.211 3.605 1.019 -0.268 C15 0JZ 16 0JZ C16 C16 C 0 1 N N N 21.395 52.996 -2.379 2.881 2.304 -0.254 C16 0JZ 17 0JZ N17 N17 N 0 1 N N N 20.647 53.864 -3.135 1.515 2.325 -0.303 N17 0JZ 18 0JZ C18 C18 C 0 1 N N R 20.117 53.424 -4.291 0.934 3.685 -0.385 C18 0JZ 19 0JZ C19 C19 C 0 1 Y N N 18.676 52.942 -3.724 -0.568 3.598 -0.327 C19 0JZ 20 0JZ C21 C21 C 0 1 Y N N 16.385 51.819 -2.829 -3.392 3.755 -0.207 C21 0JZ 21 0JZ N22 N22 N 0 1 Y N N 17.848 53.640 -2.977 -1.352 2.560 -0.354 N22 0JZ 22 0JZ N23 N23 N 0 1 Y N N 21.125 54.848 -0.558 2.912 -0.123 -0.330 N23 0JZ 23 0JZ N24 N24 N 0 1 Y N N 16.749 56.412 0.474 -1.541 -2.454 -0.364 N24 0JZ 24 0JZ O25 O25 O 0 1 N N N 15.006 53.439 -0.912 -4.660 1.345 -0.305 O25 0JZ 25 0JZ O26 O26 O 0 1 N N N 18.976 56.466 3.260 1.167 -4.701 -0.170 O26 0JZ 26 0JZ O27 O27 O 0 1 N N N 21.809 51.639 -2.474 3.501 3.348 -0.199 O27 0JZ 27 0JZ C28 C28 C 0 1 N N N 14.906 57.719 -1.974 -4.679 -0.997 0.650 C28 0JZ 28 0JZ C29 C29 C 0 1 N N N 13.631 57.873 -2.775 -5.674 -2.149 0.501 C29 0JZ 29 0JZ C30 C30 C 0 1 N N N 15.137 58.976 -1.049 -3.949 -1.123 1.988 C30 0JZ 30 0JZ C31 C31 C 0 1 N N N 21.038 57.958 -0.131 3.193 -3.519 0.765 C31 0JZ 31 0JZ C32 C32 C 0 1 N N N 22.261 57.770 -1.207 4.712 -3.701 0.728 C32 0JZ 32 0JZ C33 C33 C 0 1 N N N 19.958 58.484 -0.815 2.793 -2.825 2.068 C33 0JZ 33 0JZ C34 C34 C 0 1 N N N 20.041 54.522 -5.659 1.441 4.527 0.788 C34 0JZ 34 0JZ C35 C35 C 0 1 N N N 21.328 54.937 -5.821 0.965 5.971 0.622 C35 0JZ 35 0JZ C36 C36 C 0 1 N N N 19.381 54.024 -7.079 0.895 3.957 2.099 C36 0JZ 36 0JZ HN03 HN03 H 0 0 N N N 16.291 55.926 -2.398 -1.811 0.076 -0.433 HN03 0JZ 37 0JZ H04 H04 H 0 1 N N N 13.782 55.986 -1.047 -4.189 -1.054 -1.447 H04 0JZ 38 0JZ H07 H07 H 0 1 N N N 15.970 56.938 3.549 -1.153 -5.811 -0.031 H07 0JZ 39 0JZ HN10 HN10 H 0 0 N N N 19.067 56.633 0.184 0.859 -1.609 -0.438 HN10 0JZ 40 0JZ H11 H11 H 0 1 N N N 21.135 56.852 1.840 3.031 -3.161 -1.354 H11 0JZ 41 0JZ H14 H14 H 0 1 N N N 23.557 52.693 -0.213 5.635 1.898 -0.165 H14 0JZ 42 0JZ HN17 HN17 H 0 0 N N N 20.499 54.806 -2.832 0.974 1.520 -0.286 HN17 0JZ 43 0JZ H18 H18 H 0 1 N N N 20.644 52.528 -4.651 1.235 4.152 -1.323 H18 0JZ 44 0JZ H21 H21 H 0 1 N N N 15.526 51.211 -2.586 -4.458 3.918 -0.157 H21 0JZ 45 0JZ H28 H28 H 0 1 N N N 15.764 57.613 -2.655 -5.214 -0.048 0.617 H28 0JZ 46 0JZ H29 H29 H 0 1 N N N 13.692 58.782 -3.391 -5.169 -3.094 0.704 H29 0JZ 47 0JZ H29A H29A H 0 0 N N N 13.499 56.997 -3.427 -6.493 -2.016 1.208 H29A 0JZ 48 0JZ H29B H29B H 0 0 N N N 12.775 57.952 -2.089 -6.069 -2.159 -0.515 H29B 0JZ 49 0JZ H30 H30 H 0 1 N N N 15.191 59.883 -1.669 -3.490 -2.110 2.060 H30 0JZ 50 0JZ H30A H30A H 0 0 N N N 14.302 59.067 -0.339 -3.176 -0.358 2.054 H30A 0JZ 51 0JZ H30B H30B H 0 0 N N N 16.079 58.854 -0.494 -4.660 -0.993 2.804 H30B 0JZ 52 0JZ H31 H31 H 0 1 N N N 21.394 58.716 0.583 2.709 -4.494 0.709 H31 0JZ 53 0JZ H32 H32 H 0 1 N N N 22.395 58.701 -1.777 5.196 -2.753 0.962 H32 0JZ 54 0JZ H32A H32A H 0 0 N N N 23.190 57.533 -0.668 5.006 -4.450 1.462 H32A 0JZ 55 0JZ H32B H32B H 0 0 N N N 22.018 56.949 -1.898 5.015 -4.028 -0.267 H32B 0JZ 56 0JZ H33 H33 H 0 1 N N N 20.287 59.347 -1.413 1.707 -2.771 2.133 H33 0JZ 57 0JZ H33A H33A H 0 0 N N N 19.537 57.716 -1.481 3.181 -3.391 2.915 H33A 0JZ 58 0JZ H33B H33B H 0 0 N N N 19.191 58.807 -0.096 3.208 -1.817 2.085 H33B 0JZ 59 0JZ H34 H34 H 0 1 N N N 19.423 55.365 -5.315 2.531 4.503 0.808 H34 0JZ 60 0JZ H35 H35 H 0 1 N N N 21.384 55.638 -6.667 -0.109 6.022 0.800 H35 0JZ 61 0JZ H35A H35A H 0 0 N N N 21.669 55.440 -4.904 1.482 6.609 1.339 H35A 0JZ 62 0JZ H35B H35B H 0 0 N N N 21.971 54.068 -6.023 1.182 6.312 -0.390 H35B 0JZ 63 0JZ H36 H36 H 0 1 N N N 19.423 54.844 -7.811 1.301 2.958 2.257 H36 0JZ 64 0JZ H36A H36A H 0 0 N N N 19.945 53.161 -7.463 1.187 4.604 2.926 H36A 0JZ 65 0JZ H36B H36B H 0 0 N N N 18.333 53.733 -6.914 -0.193 3.903 2.046 H36B 0JZ 66 # 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 0JZ C05 SE1 SING Y N 1 0JZ SE1 C07 SING Y N 2 0JZ C14 SE2 SING Y N 3 0JZ C12 SE2 SING Y N 4 0JZ SE3 C19 SING Y N 5 0JZ SE3 C21 SING Y N 6 0JZ N22 C01 SING Y N 7 0JZ C21 C01 DOUB Y N 8 0JZ C01 C02 SING N N 9 0JZ N03 C02 SING N N 10 0JZ C02 O25 DOUB N N 11 0JZ N03 C04 SING N N 12 0JZ N03 HN03 SING N N 13 0JZ C28 C04 SING N N 14 0JZ C04 C05 SING N N 15 0JZ C04 H04 SING N N 16 0JZ C05 N24 DOUB Y N 17 0JZ C08 C07 DOUB Y N 18 0JZ C07 H07 SING N N 19 0JZ N24 C08 SING Y N 20 0JZ C08 C09 SING N N 21 0JZ N10 C09 SING N N 22 0JZ C09 O26 DOUB N N 23 0JZ C11 N10 SING N N 24 0JZ N10 HN10 SING N N 25 0JZ C31 C11 SING N N 26 0JZ C12 C11 SING N N 27 0JZ C11 H11 SING N N 28 0JZ N23 C12 DOUB Y N 29 0JZ C15 C14 DOUB Y N 30 0JZ C14 H14 SING N N 31 0JZ C16 C15 SING N N 32 0JZ C15 N23 SING Y N 33 0JZ N17 C16 SING N N 34 0JZ O27 C16 DOUB N N 35 0JZ C18 N17 SING N N 36 0JZ N17 HN17 SING N N 37 0JZ C34 C18 SING N N 38 0JZ C18 C19 SING N N 39 0JZ C18 H18 SING N N 40 0JZ C19 N22 DOUB Y N 41 0JZ C21 H21 SING N N 42 0JZ C29 C28 SING N N 43 0JZ C28 C30 SING N N 44 0JZ C28 H28 SING N N 45 0JZ C29 H29 SING N N 46 0JZ C29 H29A SING N N 47 0JZ C29 H29B SING N N 48 0JZ C30 H30 SING N N 49 0JZ C30 H30A SING N N 50 0JZ C30 H30B SING N N 51 0JZ C32 C31 SING N N 52 0JZ C33 C31 SING N N 53 0JZ C31 H31 SING N N 54 0JZ C32 H32 SING N N 55 0JZ C32 H32A SING N N 56 0JZ C32 H32B SING N N 57 0JZ C33 H33 SING N N 58 0JZ C33 H33A SING N N 59 0JZ C33 H33B SING N N 60 0JZ C36 C34 SING N N 61 0JZ C35 C34 SING N N 62 0JZ C34 H34 SING N N 63 0JZ C35 H35 SING N N 64 0JZ C35 H35A SING N N 65 0JZ C35 H35B SING N N 66 0JZ C36 H36 SING N N 67 0JZ C36 H36A SING N N 68 0JZ C36 H36B SING N N 69 # 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 0JZ SMILES ACDLabs 12.01 "O=C3NC(c1[se]cc(n1)C(=O)NC(c4nc(C(=O)NC(c2[se]cc3n2)C(C)C)c[se]4)C(C)C)C(C)C" 0JZ InChI InChI 1.03 "InChI=1S/C24H30N6O3Se3/c1-10(2)16-22-25-14(7-34-22)20(32)29-18(12(5)6)24-27-15(9-36-24)21(33)30-17(11(3)4)23-26-13(8-35-23)19(31)28-16/h7-12,16-18H,1-6H3,(H,28,31)(H,29,32)(H,30,33)/t16-,17-,18-/m1/s1" 0JZ InChIKey InChI 1.03 FWRNUSMIPQTUHH-KZNAEPCWSA-N 0JZ SMILES_CANONICAL CACTVS 3.370 "CC(C)[C@H]1NC(=O)c2c[se]c(n2)[C@H](NC(=O)c3c[se]c(n3)[C@H](NC(=O)c4c[se]c1n4)C(C)C)C(C)C" 0JZ SMILES CACTVS 3.370 "CC(C)[CH]1NC(=O)c2c[se]c(n2)[CH](NC(=O)c3c[se]c(n3)[CH](NC(=O)c4c[se]c1n4)C(C)C)C(C)C" 0JZ SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "CC(C)[C@@H]1c2nc(c[se]2)C(=O)N[C@@H](c3nc(c[se]3)C(=O)N[C@@H](c4nc(c[se]4)C(=O)N1)C(C)C)C(C)C" 0JZ SMILES "OpenEye OEToolkits" 1.7.6 "CC(C)C1c2nc(c[se]2)C(=O)NC(c3nc(c[se]3)C(=O)NC(c4nc(c[se]4)C(=O)N1)C(C)C)C(C)C" # _pdbx_chem_comp_identifier.comp_id 0JZ _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program ACDLabs _pdbx_chem_comp_identifier.program_version 12.01 _pdbx_chem_comp_identifier.identifier "(4R,11R,18R)-4,11,18-tri(propan-2-yl)-6,13,20-triselena-3,10,17,22,23,24-hexaazatetracyclo[17.2.1.1~5,8~.1~12,15~]tetracosa-1(21),5(24),7,12(23),14,19(22)-hexaene-2,9,16-trione" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 0JZ "Create component" 2009-02-06 RCSB 0JZ "Modify descriptor" 2011-06-04 RCSB 0JZ "Other modification" 2013-10-31 RCSB 0JZ "Modify synonyms" 2020-05-26 PDBE # loop_ _pdbx_chem_comp_synonyms.ordinal _pdbx_chem_comp_synonyms.comp_id _pdbx_chem_comp_synonyms.name _pdbx_chem_comp_synonyms.provenance _pdbx_chem_comp_synonyms.type 1 0JZ "cyclic-tris-(R)-valineselenazole" ? ? 2 0JZ QZ59-RRR ? ? #