data_2J8 # _chem_comp.id 2J8 _chem_comp.name "(4S,11S,18S)-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-(S)-valineselenazole; QZ59-SSS" _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2013-10-25 _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 2J8 _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 4M2T _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 2J8 SE1 SE1 SE 0 0 Y N N 14.837 63.145 5.191 -1.794 5.089 -0.485 SE1 2J8 1 2J8 SE2 SE2 SE 0 0 Y N N 14.460 56.709 -1.057 5.369 -0.968 -0.363 SE2 2J8 2 2J8 SE3 SE3 SE 0 0 Y N N 22.205 59.454 1.389 -3.470 -4.088 -0.567 SE3 2J8 3 2J8 C01 C01 C 0 1 Y N N 20.002 60.281 2.666 -3.376 -1.504 -0.338 C01 2J8 4 2J8 C02 C02 C 0 1 N N N 19.015 61.089 3.491 -3.658 -0.058 -0.247 C02 2J8 5 2J8 N03 N03 N 0 1 N N N 18.550 62.350 3.073 -2.628 0.822 -0.065 N03 2J8 6 2J8 C04 C04 C 0 1 N N S 17.580 63.236 3.776 -3.049 2.238 0.052 C04 2J8 7 2J8 C05 C05 C 0 1 Y N N 16.268 62.460 4.031 -1.855 3.130 -0.162 C05 2J8 8 2J8 C07 C07 C 0 1 Y N N 13.935 61.572 4.821 0.188 5.043 -0.583 C07 2J8 9 2J8 C08 C08 C 0 1 Y N N 14.690 60.788 3.970 0.407 3.715 -0.384 C08 2J8 10 2J8 C09 C09 C 0 1 N N N 14.195 59.440 3.462 1.802 3.236 -0.382 C09 2J8 11 2J8 N10 N10 N 0 1 N N N 13.776 59.312 2.128 2.071 1.910 -0.195 N10 2J8 12 2J8 C11 C11 C 0 1 N N S 13.296 58.118 1.442 3.516 1.584 -0.152 C11 2J8 13 2J8 C12 C12 C 0 1 Y N N 14.511 57.404 0.758 3.693 0.090 -0.231 C12 2J8 14 2J8 C14 C14 C 0 1 Y N N 16.204 56.161 -0.789 4.336 -2.662 -0.384 C14 2J8 15 2J8 C15 C15 C 0 1 Y N N 16.595 56.488 0.465 3.069 -2.171 -0.303 C15 2J8 16 2J8 C16 C16 C 0 1 N N N 17.989 56.186 0.910 1.953 -3.134 -0.288 C16 2J8 17 2J8 N17 N17 N 0 1 N N N 18.936 57.060 0.438 0.662 -2.688 -0.230 N17 2J8 18 2J8 C18 C18 C 0 1 N N S 20.334 57.143 0.628 -0.350 -3.769 -0.174 C18 2J8 19 2J8 C19 C19 C 0 1 Y N N 20.531 58.461 1.378 -1.729 -3.174 -0.287 C19 2J8 20 2J8 C21 C21 C 0 1 Y N N 21.283 60.681 2.463 -4.426 -2.349 -0.528 C21 2J8 21 2J8 N22 N22 N 0 1 Y N N 19.624 59.084 2.066 -2.113 -1.932 -0.230 N22 2J8 22 2J8 N23 N23 N 0 1 Y N N 15.681 57.184 1.284 2.805 -0.861 -0.231 N23 2J8 23 2J8 N24 N24 N 0 1 Y N N 15.942 61.271 3.555 -0.586 2.840 -0.189 N24 2J8 24 2J8 O25 O25 O 0 1 N N N 18.605 60.595 4.549 -4.801 0.347 -0.333 O25 2J8 25 2J8 O26 O26 O 0 1 N N N 14.163 58.454 4.225 2.714 4.023 -0.549 O26 2J8 26 2J8 O27 O27 O 0 1 N N N 18.251 55.198 1.621 2.181 -4.327 -0.328 O27 2J8 27 2J8 C28 C28 C 0 1 N N N 17.389 64.618 2.988 -3.628 2.485 1.447 C28 2J8 28 2J8 C29 C29 C 0 1 N N N 16.113 64.686 2.139 -4.062 3.947 1.567 C29 2J8 29 2J8 C30 C30 C 0 1 N N N 17.578 65.917 3.806 -4.837 1.574 1.666 C30 2J8 30 2J8 C31 C31 C 0 1 N N N 12.087 58.435 0.412 4.117 2.100 1.157 C31 2J8 31 2J8 C32 C32 C 0 1 N N N 10.693 58.008 0.903 3.514 1.331 2.334 C32 2J8 32 2J8 C33 C33 C 0 1 N N N 11.984 59.870 -0.065 5.634 1.895 1.138 C33 2J8 33 2J8 C34 C34 C 0 1 N N N 21.057 57.196 -0.783 -0.225 -4.516 1.155 C34 2J8 34 2J8 C35 C35 C 0 1 N N N 20.184 56.865 -2.005 -0.591 -3.576 2.306 C35 2J8 35 2J8 C36 C36 C 0 1 N N N 22.310 56.368 -0.874 -1.174 -5.716 1.157 C36 2J8 36 2J8 HN03 HN03 H 0 0 N N N 18.912 62.690 2.205 -1.701 0.543 -0.017 HN03 2J8 37 2J8 H04 H04 H 0 1 N N N 18.005 63.490 4.758 -3.806 2.457 -0.701 H04 2J8 38 2J8 H07 H07 H 0 1 N N N 12.964 61.307 5.212 0.892 5.845 -0.749 H07 2J8 39 2J8 HN10 HN10 H 0 0 N N N 13.811 60.146 1.578 1.377 1.240 -0.098 HN10 2J8 40 2J8 H11 H11 H 0 1 N N N 12.893 57.423 2.194 4.021 2.055 -0.995 H11 2J8 41 2J8 H14 H14 H 0 1 N N N 16.818 55.657 -1.521 4.681 -3.684 -0.443 H14 2J8 42 2J8 HN17 HN17 H 0 0 N N N 18.566 57.776 -0.154 0.429 -1.747 -0.226 HN17 2J8 43 2J8 H18 H18 H 0 1 N N N 20.727 56.301 1.217 -0.186 -4.463 -0.998 H18 2J8 44 2J8 H21 H21 H 0 1 N N N 21.713 61.586 2.867 -5.479 -2.134 -0.628 H21 2J8 45 2J8 H28 H28 H 0 1 N N N 18.212 64.627 2.258 -2.868 2.269 2.199 H28 2J8 46 2J8 H29 H29 H 0 1 N N N 16.059 65.662 1.634 -4.820 4.164 0.815 H29 2J8 47 2J8 H29A H29A H 0 0 N N N 16.131 63.884 1.386 -4.474 4.124 2.561 H29A 2J8 48 2J8 H29B H29B H 0 0 N N N 15.234 64.560 2.788 -3.200 4.596 1.411 H29B 2J8 49 2J8 H30 H30 H 0 1 N N N 17.421 66.788 3.153 -5.596 1.791 0.914 H30 2J8 50 2J8 H30A H30A H 0 0 N N N 16.850 65.940 4.630 -4.528 0.533 1.581 H30A 2J8 51 2J8 H30B H30B H 0 0 N N N 18.598 65.946 4.217 -5.249 1.751 2.660 H30B 2J8 52 2J8 H31 H31 H 0 1 N N N 12.297 57.826 -0.479 3.896 3.162 1.265 H31 2J8 53 2J8 H32 H32 H 0 1 N N N 9.941 58.262 0.141 3.812 0.284 2.275 H32 2J8 54 2J8 H32A H32A H 0 0 N N N 10.683 56.922 1.079 3.874 1.759 3.270 H32A 2J8 55 2J8 H32B H32B H 0 0 N N N 10.458 58.534 1.840 2.427 1.403 2.296 H32B 2J8 56 2J8 H33 H33 H 0 1 N N N 11.133 59.967 -0.755 6.063 2.443 0.299 H33 2J8 57 2J8 H33A H33A H 0 0 N N N 11.833 60.534 0.799 6.062 2.263 2.070 H33A 2J8 58 2J8 H33B H33B H 0 0 N N N 12.912 60.151 -0.585 5.856 0.834 1.030 H33B 2J8 59 2J8 H34 H34 H 0 1 N N N 21.370 58.243 -0.911 0.800 -4.863 1.282 H34 2J8 60 2J8 H35 H35 H 0 1 N N N 20.791 56.934 -2.920 -1.587 -3.166 2.138 H35 2J8 61 2J8 H35A H35A H 0 0 N N N 19.786 55.844 -1.906 -0.579 -4.129 3.245 H35A 2J8 62 2J8 H35B H35B H 0 0 N N N 19.350 57.580 -2.064 0.133 -2.762 2.354 H35B 2J8 63 2J8 H36 H36 H 0 1 N N N 22.741 56.464 -1.881 -0.914 -6.386 0.337 H36 2J8 64 2J8 H36A H36A H 0 0 N N N 23.038 56.721 -0.128 -1.085 -6.249 2.104 H36A 2J8 65 2J8 H36B H36B H 0 0 N N N 22.067 55.313 -0.678 -2.200 -5.369 1.030 H36B 2J8 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 2J8 C05 SE1 SING Y N 1 2J8 C07 SE1 SING Y N 2 2J8 SE2 C14 SING Y N 3 2J8 SE2 C12 SING Y N 4 2J8 C19 SE3 SING Y N 5 2J8 SE3 C21 SING Y N 6 2J8 N22 C01 SING Y N 7 2J8 C21 C01 DOUB Y N 8 2J8 C01 C02 SING N N 9 2J8 N03 C02 SING N N 10 2J8 C02 O25 DOUB N N 11 2J8 N03 C04 SING N N 12 2J8 N03 HN03 SING N N 13 2J8 C28 C04 SING N N 14 2J8 C04 C05 SING N N 15 2J8 C04 H04 SING N N 16 2J8 N24 C05 DOUB Y N 17 2J8 C08 C07 DOUB Y N 18 2J8 C07 H07 SING N N 19 2J8 C09 C08 SING N N 20 2J8 N24 C08 SING Y N 21 2J8 N10 C09 SING N N 22 2J8 C09 O26 DOUB N N 23 2J8 C11 N10 SING N N 24 2J8 N10 HN10 SING N N 25 2J8 C31 C11 SING N N 26 2J8 C12 C11 SING N N 27 2J8 C11 H11 SING N N 28 2J8 C12 N23 DOUB Y N 29 2J8 C14 C15 DOUB Y N 30 2J8 C14 H14 SING N N 31 2J8 C15 C16 SING N N 32 2J8 C15 N23 SING Y N 33 2J8 N17 C16 SING N N 34 2J8 C16 O27 DOUB N N 35 2J8 N17 C18 SING N N 36 2J8 N17 HN17 SING N N 37 2J8 C34 C18 SING N N 38 2J8 C18 C19 SING N N 39 2J8 C18 H18 SING N N 40 2J8 C19 N22 DOUB Y N 41 2J8 C21 H21 SING N N 42 2J8 C29 C28 SING N N 43 2J8 C28 C30 SING N N 44 2J8 C28 H28 SING N N 45 2J8 C29 H29 SING N N 46 2J8 C29 H29A SING N N 47 2J8 C29 H29B SING N N 48 2J8 C30 H30 SING N N 49 2J8 C30 H30A SING N N 50 2J8 C30 H30B SING N N 51 2J8 C33 C31 SING N N 52 2J8 C31 C32 SING N N 53 2J8 C31 H31 SING N N 54 2J8 C32 H32 SING N N 55 2J8 C32 H32A SING N N 56 2J8 C32 H32B SING N N 57 2J8 C33 H33 SING N N 58 2J8 C33 H33A SING N N 59 2J8 C33 H33B SING N N 60 2J8 C35 C34 SING N N 61 2J8 C36 C34 SING N N 62 2J8 C34 H34 SING N N 63 2J8 C35 H35 SING N N 64 2J8 C35 H35A SING N N 65 2J8 C35 H35B SING N N 66 2J8 C36 H36 SING N N 67 2J8 C36 H36A SING N N 68 2J8 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 2J8 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" 2J8 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-/m0/s1" 2J8 InChIKey InChI 1.03 FWRNUSMIPQTUHH-BZSNNMDCSA-N 2J8 SMILES_CANONICAL CACTVS 3.385 "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" 2J8 SMILES CACTVS 3.385 "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" 2J8 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" 2J8 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 2J8 _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 "(4S,11S,18S)-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 2J8 "Create component" 2013-10-25 RCSB 2J8 "Other modification" 2013-11-01 RCSB 2J8 "Initial release" 2013-11-13 RCSB 2J8 "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 2J8 "cyclic-tris-(S)-valineselenazole" ? ? 2 2J8 QZ59-SSS ? ? #