data_0JZ
# 
_chem_comp.id                                    0JZ 
_chem_comp.name                                  (4R,5R,11R,12R,18R,19S)-4,11,18-tris(1-methylethyl)-6,13,20-triselena-3,10,17,22,23,24-hexaazatetracyclo[17.2.1.1~5,8~.1~12,15~]tetracosa-1(21),7,14-triene-2,9,16-trione 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C24 H36 N6 O3 Se3" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2009-02-06 
_chem_comp.pdbx_modified_date                    2009-03-20 
_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                        693.461 
_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 N    N    N  0 1 N N N 18.760 40.027 87.647 2.123  -1.695 -0.723 N    0JZ 1  
0JZ N1   N1   N  0 1 N N N 16.133 41.236 88.081 -0.193 -2.801 0.239  N1   0JZ 2  
0JZ N2   N2   N  0 1 N N N 14.181 39.362 89.229 -2.522 -1.274 0.340  N2   0JZ 3  
0JZ N3   N3   N  0 1 N N N 14.470 36.651 89.580 -2.316 1.419  -0.052 N3   0JZ 4  
0JZ N4   N4   N  0 1 N N N 17.174 35.968 88.424 0.178  2.557  0.259  N4   0JZ 5  
0JZ N5   N5   N  0 1 N N N 19.429 37.414 87.429 2.329  1.059  -0.596 N5   0JZ 6  
0JZ C    C    C  0 1 N N N 20.855 40.642 88.353 4.465  -1.865 -0.252 C    0JZ 7  
0JZ C1   C1   C  0 1 N N S 18.539 41.375 87.784 1.987  -3.163 -0.813 C1   0JZ 8  
0JZ C2   C2   C  0 1 N N N 20.442 38.263 87.868 3.460  0.315  -0.436 C2   0JZ 9  
0JZ C3   C3   C  0 1 N N R 17.230 42.054 87.493 0.987  -3.690 0.217  C3   0JZ 10 
0JZ C4   C4   C  0 1 N N N 14.838 41.695 88.491 -1.350 -3.325 -0.250 C4   0JZ 11 
0JZ C5   C5   C  0 1 N N N 13.874 40.723 89.061 -2.590 -2.528 -0.197 C5   0JZ 12 
0JZ C6   C6   C  0 1 N N N 12.633 41.052 89.468 -3.703 -3.091 -0.680 C6   0JZ 13 
0JZ C7   C7   C  0 1 N N R 13.127 38.626 89.791 -3.763 -0.483 0.476  C7   0JZ 14 
0JZ C8   C8   C  0 1 N N R 13.160 37.142 90.098 -3.662 0.851  -0.264 C8   0JZ 15 
0JZ C9   C9   C  0 1 N N N 11.886 36.448 89.450 -4.716 1.818  0.278  C9   0JZ 16 
0JZ C10  C10  C  0 1 N N N 11.868 36.563 87.929 -6.095 1.159  0.212  C10  0JZ 17 
0JZ C11  C11  C  0 1 N N N 11.745 34.942 89.751 -4.388 2.168  1.731  C11  0JZ 18 
0JZ C12  C12  C  0 1 N N N 15.042 35.364 89.743 -2.190 2.763  -0.245 C12  0JZ 19 
0JZ C13  C13  C  0 1 N N N 16.363 35.057 89.160 -0.857 3.379  -0.084 C13  0JZ 20 
0JZ C14  C14  C  0 1 N N N 16.901 33.852 89.298 -0.752 4.694  -0.291 C14  0JZ 21 
0JZ C15  C15  C  0 1 N N R 18.392 35.370 88.004 1.530  3.133  0.419  C15  0JZ 22 
0JZ C16  C16  C  0 1 N N R 19.529 36.003 87.225 2.506  2.526  -0.592 C16  0JZ 23 
0JZ C17  C17  C  0 1 N N N 20.059 39.648 87.970 3.354  -1.157 -0.472 C17  0JZ 24 
0JZ C18  C18  C  0 1 N N N 19.540 35.694 85.688 3.942  2.868  -0.189 C18  0JZ 25 
0JZ C19  C19  C  0 1 N N N 18.320 36.267 84.968 4.155  4.380  -0.297 C19  0JZ 26 
0JZ C20  C20  C  0 1 N N N 20.766 36.312 84.989 4.188  2.420  1.253  C20  0JZ 27 
0JZ C21  C21  C  0 1 N N N 17.091 42.265 85.944 1.640  -3.708 1.601  C21  0JZ 28 
0JZ C22  C22  C  0 1 N N N 17.124 40.966 85.105 1.901  -2.272 2.061  C22  0JZ 29 
0JZ C23  C23  C  0 1 N N N 15.807 42.992 85.592 0.706  -4.400 2.596  C23  0JZ 30 
0JZ O    O    O  0 1 N N N 21.585 37.885 88.143 4.537  0.853  -0.266 O    0JZ 31 
0JZ O1   O1   O  0 1 N N N 14.501 42.881 88.381 -1.362 -4.444 -0.726 O1   0JZ 32 
0JZ O2   O2   O  0 1 N N N 14.464 34.470 90.369 -3.154 3.440  -0.545 O2   0JZ 33 
0JZ SE1  SE1  SE 0 0 N N N 20.036 42.322 88.358 3.835  -3.740 -0.381 SE1  0JZ 34 
0JZ SE2  SE2  SE 0 0 N N N 11.592 39.641 90.160 -5.074 -1.688 -0.401 SE2  0JZ 35 
0JZ SE3  SE3  SE 0 0 N N N 18.563 33.611 88.516 1.174  5.043  0.019  SE3  0JZ 36 
0JZ HN   HN   H  0 1 N N N 18.132 39.543 88.257 1.350  -1.121 -0.844 HN   0JZ 37 
0JZ HN1  HN1  H  0 1 N N N 16.320 40.261 88.203 -0.146 -1.895 0.582  HN1  0JZ 38 
0JZ HN2  HN2  H  0 1 N N N 14.391 38.974 88.331 -1.671 -0.907 0.627  HN2  0JZ 39 
0JZ HN3  HN3  H  0 1 N N N 15.010 37.309 89.055 -1.562 0.867  0.210  HN3  0JZ 40 
0JZ HN4  HN4  H  0 1 N N N 16.668 36.266 87.615 0.028  1.608  0.396  HN4  0JZ 41 
0JZ HN5  HN5  H  0 1 N N N 18.542 37.834 87.237 1.457  0.648  -0.708 HN5  0JZ 42 
0JZ H    H    H  0 1 N N N 21.886 40.491 88.637 5.463  -1.503 -0.052 H    0JZ 43 
0JZ H1   H1   H  0 1 N N N 17.479 41.618 87.616 1.707  -3.471 -1.821 H1   0JZ 44 
0JZ H3   H3   H  0 1 N N N 17.177 43.052 87.952 0.679  -4.699 -0.056 H3   0JZ 45 
0JZ H6   H6   H  0 1 N N N 12.257 42.062 89.402 -3.824 -4.072 -1.116 H6   0JZ 46 
0JZ H7   H7   H  0 1 N N N 13.634 37.650 89.807 -4.015 -0.329 1.526  H7   0JZ 47 
0JZ H8   H8   H  0 1 N N N 13.099 36.903 91.170 -3.826 0.691  -1.329 H8   0JZ 48 
0JZ H9   H9   H  0 1 N N N 11.057 36.999 89.918 -4.719 2.728  -0.323 H9   0JZ 49 
0JZ H10  H10  H  0 1 N N N 11.864 37.625 87.641 -6.129 0.316  0.901  H10  0JZ 50 
0JZ H10A H10A H  0 0 N N N 12.762 36.074 87.514 -6.859 1.886  0.488  H10A 0JZ 51 
0JZ H10B H10B H  0 0 N N N 10.965 36.073 87.535 -6.281 0.806  -0.803 H10B 0JZ 52 
0JZ H11  H11  H  0 1 N N N 11.711 34.380 88.806 -3.406 2.638  1.779  H11  0JZ 53 
0JZ H11A H11A H  0 0 N N N 12.606 34.605 90.347 -5.139 2.857  2.118  H11A 0JZ 54 
0JZ H11B H11B H  0 0 N N N 10.817 34.766 90.315 -4.386 1.259  2.332  H11B 0JZ 55 
0JZ H14  H14  H  0 1 N N N 16.400 33.059 89.834 -1.528 5.396  -0.561 H14  0JZ 56 
0JZ H15  H15  H  0 1 N N N 18.515 36.343 87.505 1.895  3.004  1.437  H15  0JZ 57 
0JZ H16  H16  H  0 1 N N N 20.469 35.572 87.600 2.298  2.923  -1.585 H16  0JZ 58 
0JZ H18  H18  H  0 1 N N N 19.551 34.596 85.625 4.638  2.355  -0.853 H18  0JZ 59 
0JZ H19  H19  H  0 1 N N N 17.500 36.405 85.688 5.209  4.610  -0.143 H19  0JZ 60 
0JZ H19A H19A H  0 0 N N N 18.581 37.237 84.520 3.849  4.720  -1.286 H19A 0JZ 61 
0JZ H19B H19B H  0 0 N N N 18.001 35.572 84.178 3.558  4.886  0.462  H19B 0JZ 62 
0JZ H20  H20  H  0 1 N N N 20.545 36.459 83.922 3.742  1.438  1.409  H20  0JZ 63 
0JZ H20A H20A H  0 0 N N N 21.002 37.282 85.452 5.260  2.366  1.439  H20A 0JZ 64 
0JZ H20B H20B H  0 0 N N N 21.627 35.636 85.095 3.736  3.137  1.939  H20B 0JZ 65 
0JZ H21  H21  H  0 1 N N N 17.979 42.862 85.688 2.584  -4.251 1.550  H21  0JZ 66 
0JZ H22  H22  H  0 1 N N N 17.132 41.220 84.035 0.957  -1.730 2.111  H22  0JZ 67 
0JZ H22A H22A H  0 0 N N N 18.030 40.393 85.352 2.366  -2.285 3.046  H22A 0JZ 68 
0JZ H22B H22B H  0 0 N N N 16.234 40.361 85.331 2.566  -1.779 1.352  H22B 0JZ 69 
0JZ H23  H23  H  0 1 N N N 15.222 43.168 86.507 0.585  -5.446 2.314  H23  0JZ 70 
0JZ H23A H23A H  0 0 N N N 16.049 43.956 85.121 1.134  -4.341 3.597  H23A 0JZ 71 
0JZ H23B H23B H  0 0 N N N 15.219 42.379 84.893 -0.265 -3.907 2.586  H23B 0JZ 72 
# 
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 N   C1   SING N N 1  
0JZ N   C17  SING N N 2  
0JZ N1  C3   SING N N 3  
0JZ N1  C4   SING N N 4  
0JZ N2  C5   SING N N 5  
0JZ N2  C7   SING N N 6  
0JZ N3  C8   SING N N 7  
0JZ N3  C12  SING N N 8  
0JZ N4  C13  SING N N 9  
0JZ N4  C15  SING N N 10 
0JZ N5  C2   SING N N 11 
0JZ N5  C16  SING N N 12 
0JZ C   C17  DOUB N N 13 
0JZ C   SE1  SING N N 14 
0JZ C1  C3   SING N N 15 
0JZ C1  SE1  SING N N 16 
0JZ C2  C17  SING N N 17 
0JZ C2  O    DOUB N N 18 
0JZ C3  C21  SING N N 19 
0JZ C4  C5   SING N N 20 
0JZ C4  O1   DOUB N N 21 
0JZ C5  C6   DOUB N N 22 
0JZ C6  SE2  SING N N 23 
0JZ C7  C8   SING N N 24 
0JZ C7  SE2  SING N N 25 
0JZ C8  C9   SING N N 26 
0JZ C9  C10  SING N N 27 
0JZ C9  C11  SING N N 28 
0JZ C12 C13  SING N N 29 
0JZ C12 O2   DOUB N N 30 
0JZ C13 C14  DOUB N N 31 
0JZ C14 SE3  SING N N 32 
0JZ C15 C16  SING N N 33 
0JZ C15 SE3  SING N N 34 
0JZ C16 C18  SING N N 35 
0JZ C18 C19  SING N N 36 
0JZ C18 C20  SING N N 37 
0JZ C21 C22  SING N N 38 
0JZ C21 C23  SING N N 39 
0JZ N   HN   SING N N 40 
0JZ N1  HN1  SING N N 41 
0JZ N2  HN2  SING N N 42 
0JZ N3  HN3  SING N N 43 
0JZ N4  HN4  SING N N 44 
0JZ N5  HN5  SING N N 45 
0JZ C   H    SING N N 46 
0JZ C1  H1   SING N N 47 
0JZ C3  H3   SING N N 48 
0JZ C6  H6   SING N N 49 
0JZ C7  H7   SING N N 50 
0JZ C8  H8   SING N N 51 
0JZ C9  H9   SING N N 52 
0JZ C10 H10  SING N N 53 
0JZ C10 H10A SING N N 54 
0JZ C10 H10B SING N N 55 
0JZ C11 H11  SING N N 56 
0JZ C11 H11A SING N N 57 
0JZ C11 H11B SING N N 58 
0JZ C14 H14  SING N N 59 
0JZ C15 H15  SING N N 60 
0JZ C16 H16  SING N N 61 
0JZ C18 H18  SING N N 62 
0JZ C19 H19  SING N N 63 
0JZ C19 H19A SING N N 64 
0JZ C19 H19B SING N N 65 
0JZ C20 H20  SING N N 66 
0JZ C20 H20A SING N N 67 
0JZ C20 H20B SING N N 68 
0JZ C21 H21  SING N N 69 
0JZ C22 H22  SING N N 70 
0JZ C22 H22A SING N N 71 
0JZ C22 H22B SING N N 72 
0JZ C23 H23  SING N N 73 
0JZ C23 H23A SING N N 74 
0JZ C23 H23B SING N N 75 
# 
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              10.04 O=C2NC(C(C)C)C1[Se]C=C(N1)C(=O)NC(C(C)C)C4[Se]C=C(C(=O)NC(C3[Se]C=C2N3)C(C)C)N4 
0JZ InChI            InChI                1.02b 
InChI=1/C24H36N6O3Se3/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/h7-12,16-18,22-27H,1-6H3,(H,28,31)(H,29,32)(H,30,33)/t16-,17-,18-,22+,23?,24?/m1/s1/f/h28-30H 
0JZ InChIKey         InChI                1.02b NLKHJZYPOIIYMI-VMCDEEOHDJ 
0JZ SMILES_CANONICAL CACTVS               3.341 CC(C)[C@H]1NC(=O)C2=C[Se][C@@H](N2)[C@H](NC(=O)C3=C[Se][C@H](N3)[C@H](NC(=O)C4=C[Se][C@H]1N4)C(C)C)C(C)C 
0JZ SMILES           CACTVS               3.341 CC(C)[CH]1NC(=O)C2=C[Se][CH](N2)[CH](NC(=O)C3=C[Se][CH](N3)[CH](NC(=O)C4=C[Se][CH]1N4)C(C)C)C(C)C 
0JZ SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 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" 1.5.0 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   10.04 
_pdbx_chem_comp_identifier.identifier        (4R,5R,11R,12R,18R,19S)-4,11,18-tris(1-methylethyl)-6,13,20-triselena-3,10,17,22,23,24-hexaazatetracyclo[17.2.1.1~5,8~.1~12,15~]tetracosa-1(21),7,14-triene-2,9,16-trione 
# 
