data_PRDCC_001234
# 
_chem_comp.id                                    PRD_001234 
_chem_comp.name                                  cyclic-tris-leucylselenazole 
_chem_comp.formula                               "C27 H36 N6 O3 Se3" 
_chem_comp.formula_weight                        729.493 
_chem_comp.pdbx_release_status                   REF_ONLY 
_chem_comp.type                                  peptide-like 
_chem_comp.pdbx_type                             ? 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    ? 
_chem_comp.pdbx_initial_date                     ? 
_chem_comp.pdbx_modified_date                    ? 
_chem_comp.pdbx_ambiguous_flag                   ? 
_chem_comp.pdbx_replaced_by                      ? 
_chem_comp.pdbx_replaces                         ? 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     ? 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   ? 
_chem_comp.pdbx_ideal_coordinates_details        ? 
_chem_comp.pdbx_ideal_coordinates_missing_flag   ? 
_chem_comp.pdbx_model_coordinates_db_code        ? 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_pcm                              ? 
_chem_comp.pdbx_processing_site                  ? 
# 
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_comp_id 
_chem_comp_atom.pdbx_residue_numbering 
_chem_comp_atom.pdbx_component_atom_id 
_chem_comp_atom.pdbx_polymer_type 
_chem_comp_atom.pdbx_ref_id 
_chem_comp_atom.pdbx_component_id 
_chem_comp_atom.pdbx_ordinal 
_chem_comp_atom.pdbx_backbone_atom_flag 
_chem_comp_atom.pdbx_n_terminal_atom_flag 
_chem_comp_atom.pdbx_c_terminal_atom_flag 
PRD_001234 C1  C1  C  0 1 N N N 70.556 0.624  -2.189 -2.620 -2.600 -0.221 30F 1 C    polymer 1 1 1  ? ? ? 
PRD_001234 C2  C2  C  0 1 N N N 70.901 1.101  -3.422 -1.416 -3.449 -0.142 30F 1 CA   polymer 1 1 2  ? ? ? 
PRD_001234 C3  C3  C  0 1 N N N 70.072 1.931  -4.088 -1.586 -4.776 0.101  30F 1 C09  polymer 1 1 3  ? ? ? 
PRD_001234 O1  O1  O  0 1 N N N 69.605 1.006  -1.549 -3.721 -3.097 -0.091 30F 1 O    polymer 1 1 4  ? ? ? 
PRD_001234 SE1 SE1 SE 0 0 N N N 70.841 2.409  -5.797 0.306  -5.376 0.095  30F 1 SE2  polymer 1 1 5  ? ? ? 
PRD_001234 N1  N1  N  0 1 N N N 71.993 0.777  -3.992 -0.212 -2.893 -0.317 30F 1 N    polymer 1 1 6  ? ? ? 
PRD_001234 N2  N2  N  0 1 N N N 71.389 -0.366 -1.733 -2.502 -1.261 -0.434 LEU 2 N    polymer 1 1 7  ? ? ? 
PRD_001234 C4  C4  C  0 1 N N S 71.240 -1.053 -0.447 -3.770 -0.516 -0.558 LEU 2 CA   polymer 1 1 8  ? ? ? 
PRD_001234 C5  C5  C  0 1 N N N 72.261 -0.479 0.496  -3.518 0.951  -0.325 LEU 2 C    polymer 1 1 9  ? ? ? 
PRD_001234 C6  C6  C  0 1 N N N 71.443 -2.574 -0.616 -4.768 -1.032 0.481  LEU 2 CB   polymer 1 1 10 ? ? ? 
PRD_001234 C7  C7  C  0 1 N N N 70.586 -3.246 -1.713 -6.110 -0.319 0.297  LEU 2 CG   polymer 1 1 11 ? ? ? 
PRD_001234 C8  C8  C  0 1 N N N 70.835 -4.766 -1.740 -6.699 -0.686 -1.066 LEU 2 CD1  polymer 1 1 12 ? ? ? 
PRD_001234 C9  C9  C  0 1 N N N 69.083 -2.976 -1.544 -7.074 -0.754 1.403  LEU 2 CD2  polymer 1 1 13 ? ? ? 
PRD_001234 C10 C10 C  0 1 N N N 75.545 0.665  0.684  -0.947 3.556  -0.154 30F 3 C    polymer 1 1 14 ? ? ? 
PRD_001234 C11 C11 C  0 1 N N N 74.252 0.309  0.979  -2.285 2.936  -0.114 30F 3 CA   polymer 1 1 15 ? ? ? 
PRD_001234 C12 C12 C  0 1 N N N 73.794 0.472  2.238  -3.355 3.739  0.135  30F 3 C09  polymer 1 1 16 ? ? ? 
PRD_001234 O2  O2  O  0 1 N N N 76.226 1.379  1.385  -0.832 4.754  0.014  30F 3 O    polymer 1 1 17 ? ? ? 
PRD_001234 SE2 SE2 SE 0 0 N N N 71.954 -0.112 2.364  -4.819 2.399  0.069  30F 3 SE2  polymer 1 1 18 ? ? ? 
PRD_001234 N3  N3  N  0 1 N N N 73.437 -0.179 0.116  -2.401 1.621  -0.326 30F 3 N    polymer 1 1 19 ? ? ? 
PRD_001234 N4  N4  N  0 1 N N N 76.022 0.137  -0.493 0.159  2.796  -0.378 LEU 4 N    polymer 1 1 20 ? ? ? 
PRD_001234 C13 C13 C  0 1 N N S 77.369 0.351  -1.050 1.436  3.533  -0.456 LEU 4 CA   polymer 1 1 21 ? ? ? 
PRD_001234 C14 C14 C  0 1 N N N 77.270 1.440  -2.087 2.587  2.572  -0.321 LEU 4 C    polymer 1 1 22 ? ? ? 
PRD_001234 C15 C15 C  0 1 N N N 77.874 -0.952 -1.706 1.498  4.564  0.673  LEU 4 CB   polymer 1 1 23 ? ? ? 
PRD_001234 C16 C16 C  0 1 N N N 77.943 -2.172 -0.766 2.750  5.428  0.506  LEU 4 CG   polymer 1 1 24 ? ? ? 
PRD_001234 C17 C17 C  0 1 N N N 78.319 -3.441 -1.558 2.652  6.220  -0.800 LEU 4 CD1  polymer 1 1 25 ? ? ? 
PRD_001234 C18 C18 C  0 1 N N N 78.937 -1.938 0.383  2.861  6.398  1.683  LEU 4 CD2  polymer 1 1 26 ? ? ? 
PRD_001234 C19 C19 C  0 1 N N N 75.364 2.249  -4.849 3.556  -0.957 -0.251 30F 5 C    polymer 1 1 27 ? ? ? 
PRD_001234 C20 C20 C  0 1 N N N 76.295 2.278  -3.854 3.696  0.507  -0.211 30F 5 CA   polymer 1 1 28 ? ? ? 
PRD_001234 C21 C21 C  0 1 N N N 77.170 3.301  -3.774 4.943  1.026  -0.051 30F 5 C09  polymer 1 1 29 ? ? ? 
PRD_001234 O3  O3  O  0 1 N N N 75.226 3.113  -5.682 4.547  -1.657 -0.169 30F 5 O    polymer 1 1 30 ? ? ? 
PRD_001234 SE3 SE3 SE 0 0 N N N 78.359 3.034  -2.271 4.518  2.965  -0.070 30F 5 SE2  polymer 1 1 31 ? ? ? 
PRD_001234 N5  N5  N  0 1 N N N 76.378 1.355  -2.981 2.605  1.271  -0.335 30F 5 N    polymer 1 1 32 ? ? ? 
PRD_001234 N6  N6  N  0 1 N N N 74.587 1.122  -4.844 2.332  -1.536 -0.375 LEU 6 N    polymer 1 1 33 ? ? ? 
PRD_001234 C22 C22 C  0 1 N N S 73.522 0.876  -5.822 2.327  -3.010 -0.464 LEU 6 CA   polymer 1 1 34 ? ? ? 
PRD_001234 C23 C23 C  0 1 N N N 72.239 1.248  -5.138 0.925  -3.526 -0.277 LEU 6 C    polymer 1 1 35 ? ? ? 
PRD_001234 C24 C24 C  0 1 N N N 73.540 -0.599 -6.277 3.232  -3.588 0.627  LEU 6 CB   polymer 1 1 36 ? ? ? 
PRD_001234 C25 C25 C  0 1 N N N 72.408 -1.008 -7.248 3.379  -5.097 0.420  LEU 6 CG   polymer 1 1 37 ? ? ? 
PRD_001234 C26 C26 C  0 1 N N N 72.448 -0.252 -8.589 4.111  -5.362 -0.897 LEU 6 CD1  polymer 1 1 38 ? ? ? 
PRD_001234 C27 C27 C  0 1 N N N 72.442 -2.527 -7.500 4.181  -5.694 1.578  LEU 6 CD2  polymer 1 1 39 ? ? ? 
PRD_001234 H1  H1  H  0 1 N N N 69.118 2.278  -3.720 -2.492 -5.343 0.255  30F 1 H13  polymer 1 1 40 ? ? ? 
PRD_001234 H2  H2  H  0 1 N N N 72.152 -0.638 -2.320 -1.639 -0.824 -0.500 LEU 2 H    polymer 1 1 41 ? ? ? 
PRD_001234 H3  H3  H  0 1 N N N 70.232 -0.874 -0.044 -4.180 -0.660 -1.557 LEU 2 HA   polymer 1 1 42 ? ? ? 
PRD_001234 H4  H4  H  0 1 N N N 72.501 -2.749 -0.859 -4.906 -2.105 0.351  LEU 2 HB2  polymer 1 1 43 ? ? ? 
PRD_001234 H5  H5  H  0 1 N N N 71.203 -3.056 0.343  -4.386 -0.833 1.482  LEU 2 HB3  polymer 1 1 44 ? ? ? 
PRD_001234 H6  H6  H  0 1 N N N 70.898 -2.834 -2.684 -5.959 0.759  0.350  LEU 2 HG   polymer 1 1 45 ? ? ? 
PRD_001234 H7  H7  H  0 0 N N N 70.217 -5.225 -2.526 -6.929 -1.752 -1.088 LEU 2 HD11 polymer 1 1 46 ? ? ? 
PRD_001234 H8  H8  H  0 0 N N N 71.897 -4.960 -1.949 -7.612 -0.114 -1.233 LEU 2 HD12 polymer 1 1 47 ? ? ? 
PRD_001234 H9  H9  H  0 0 N N N 70.568 -5.198 -0.764 -5.977 -0.454 -1.849 LEU 2 HD13 polymer 1 1 48 ? ? ? 
PRD_001234 H10 H10 H  0 0 N N N 68.527 -3.477 -2.350 -6.654 -0.493 2.374  LEU 2 HD21 polymer 1 1 49 ? ? ? 
PRD_001234 H11 H11 H  0 0 N N N 68.748 -3.365 -0.571 -8.030 -0.246 1.272  LEU 2 HD22 polymer 1 1 50 ? ? ? 
PRD_001234 H12 H12 H  0 0 N N N 68.898 -1.893 -1.590 -7.225 -1.832 1.351  LEU 2 HD23 polymer 1 1 51 ? ? ? 
PRD_001234 H13 H13 H  0 1 N N N 74.372 0.871  3.058  -3.397 4.802  0.318  30F 3 H13  polymer 1 1 52 ? ? ? 
PRD_001234 H14 H14 H  0 1 N N N 75.399 -0.444 -1.017 0.112  1.833  -0.480 LEU 4 H    polymer 1 1 53 ? ? ? 
PRD_001234 H15 H15 H  0 1 N N N 78.067 0.654  -0.256 1.501  4.044  -1.417 LEU 4 HA   polymer 1 1 54 ? ? ? 
PRD_001234 H16 H16 H  0 1 N N N 77.197 -1.200 -2.537 0.612  5.197  0.636  LEU 4 HB2  polymer 1 1 55 ? ? ? 
PRD_001234 H17 H17 H  0 1 N N N 78.885 -0.767 -2.099 1.537  4.049  1.633  LEU 4 HB3  polymer 1 1 56 ? ? ? 
PRD_001234 H18 H18 H  0 1 N N N 76.945 -2.325 -0.330 3.632  4.788  0.477  LEU 4 HG   polymer 1 1 57 ? ? ? 
PRD_001234 H19 H19 H  0 0 N N N 78.364 -4.301 -0.874 3.579  6.770  -0.961 LEU 4 HD11 polymer 1 1 58 ? ? ? 
PRD_001234 H20 H20 H  0 0 N N N 77.560 -3.628 -2.332 2.489  5.533  -1.630 LEU 4 HD12 polymer 1 1 59 ? ? ? 
PRD_001234 H21 H21 H  0 0 N N N 79.301 -3.299 -2.033 1.820  6.920  -0.739 LEU 4 HD13 polymer 1 1 60 ? ? ? 
PRD_001234 H22 H22 H  0 0 N N N 78.962 -2.825 1.033  2.930  5.834  2.614  LEU 4 HD21 polymer 1 1 61 ? ? ? 
PRD_001234 H23 H23 H  0 0 N N N 79.940 -1.759 -0.031 3.753  7.013  1.564  LEU 4 HD22 polymer 1 1 62 ? ? ? 
PRD_001234 H24 H24 H  0 0 N N N 78.620 -1.063 0.969  1.979  7.038  1.712  LEU 4 HD23 polymer 1 1 63 ? ? ? 
PRD_001234 H25 H25 H  0 1 N N N 77.202 4.144  -4.448 5.894  0.526  0.058  30F 5 H13  polymer 1 1 64 ? ? ? 
PRD_001234 H26 H26 H  0 1 N N N 74.754 0.433  -4.139 1.514  -1.014 -0.402 LEU 6 H    polymer 1 1 65 ? ? ? 
PRD_001234 H27 H27 H  0 1 N N N 73.667 1.520  -6.702 2.699  -3.316 -1.442 LEU 6 HA   polymer 1 1 66 ? ? ? 
PRD_001234 H28 H28 H  0 1 N N N 74.501 -0.788 -6.778 4.213  -3.116 0.572  LEU 6 HB2  polymer 1 1 67 ? ? ? 
PRD_001234 H29 H29 H  0 1 N N N 73.463 -1.232 -5.380 2.790  -3.396 1.604  LEU 6 HB3  polymer 1 1 68 ? ? ? 
PRD_001234 H30 H30 H  0 1 N N N 71.451 -0.772 -6.760 2.392  -5.557 0.387  LEU 6 HG   polymer 1 1 69 ? ? ? 
PRD_001234 H31 H31 H  0 0 N N N 71.619 -0.591 -9.227 3.584  -4.865 -1.712 LEU 6 HD11 polymer 1 1 70 ? ? ? 
PRD_001234 H32 H32 H  0 0 N N N 72.350 0.828  -8.404 5.128  -4.976 -0.832 LEU 6 HD12 polymer 1 1 71 ? ? ? 
PRD_001234 H33 H33 H  0 0 N N N 73.404 -0.452 -9.094 4.141  -6.435 -1.086 LEU 6 HD13 polymer 1 1 72 ? ? ? 
PRD_001234 H34 H34 H  0 0 N N N 71.632 -2.803 -8.192 3.660  -5.504 2.517  LEU 6 HD21 polymer 1 1 73 ? ? ? 
PRD_001234 H35 H35 H  0 0 N N N 73.411 -2.804 -7.941 4.286  -6.769 1.431  LEU 6 HD22 polymer 1 1 74 ? ? ? 
PRD_001234 H36 H36 H  0 0 N N N 72.308 -3.060 -6.547 5.169  -5.233 1.612  LEU 6 HD23 polymer 1 1 75 ? ? ? 
# 
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 
PRD_001234 SE1 C3  SING N N 1  
PRD_001234 C3  C2  DOUB N Z 2  
PRD_001234 N1  C2  SING N N 3  
PRD_001234 C2  C1  SING N N 4  
PRD_001234 C1  O1  DOUB N N 5  
PRD_001234 C3  H1  SING N N 6  
PRD_001234 N2  C4  SING N N 7  
PRD_001234 N2  H2  SING N N 8  
PRD_001234 C4  C5  SING N N 9  
PRD_001234 C4  C6  SING N N 10 
PRD_001234 C4  H3  SING N N 11 
PRD_001234 C6  C7  SING N N 12 
PRD_001234 C6  H4  SING N N 13 
PRD_001234 C6  H5  SING N N 14 
PRD_001234 C7  C8  SING N N 15 
PRD_001234 C7  C9  SING N N 16 
PRD_001234 C7  H6  SING N N 17 
PRD_001234 C8  H7  SING N N 18 
PRD_001234 C8  H8  SING N N 19 
PRD_001234 C8  H9  SING N N 20 
PRD_001234 C9  H10 SING N N 21 
PRD_001234 C9  H11 SING N N 22 
PRD_001234 C9  H12 SING N N 23 
PRD_001234 SE2 C12 SING N N 24 
PRD_001234 C12 C11 DOUB N Z 25 
PRD_001234 N3  C11 SING N N 26 
PRD_001234 C11 C10 SING N N 27 
PRD_001234 C10 O2  DOUB N N 28 
PRD_001234 C12 H13 SING N N 29 
PRD_001234 N4  C13 SING N N 30 
PRD_001234 N4  H14 SING N N 31 
PRD_001234 C13 C14 SING N N 32 
PRD_001234 C13 C15 SING N N 33 
PRD_001234 C13 H15 SING N N 34 
PRD_001234 C15 C16 SING N N 35 
PRD_001234 C15 H16 SING N N 36 
PRD_001234 C15 H17 SING N N 37 
PRD_001234 C16 C17 SING N N 38 
PRD_001234 C16 C18 SING N N 39 
PRD_001234 C16 H18 SING N N 40 
PRD_001234 C17 H19 SING N N 41 
PRD_001234 C17 H20 SING N N 42 
PRD_001234 C17 H21 SING N N 43 
PRD_001234 C18 H22 SING N N 44 
PRD_001234 C18 H23 SING N N 45 
PRD_001234 C18 H24 SING N N 46 
PRD_001234 SE3 C21 SING N N 47 
PRD_001234 C21 C20 DOUB N Z 48 
PRD_001234 N5  C20 SING N N 49 
PRD_001234 C20 C19 SING N N 50 
PRD_001234 C19 O3  DOUB N N 51 
PRD_001234 C21 H25 SING N N 52 
PRD_001234 N6  C22 SING N N 53 
PRD_001234 N6  H26 SING N N 54 
PRD_001234 C22 C23 SING N N 55 
PRD_001234 C22 C24 SING N N 56 
PRD_001234 C22 H27 SING N N 57 
PRD_001234 C24 C25 SING N N 58 
PRD_001234 C24 H28 SING N N 59 
PRD_001234 C24 H29 SING N N 60 
PRD_001234 C25 C26 SING N N 61 
PRD_001234 C25 C27 SING N N 62 
PRD_001234 C25 H30 SING N N 63 
PRD_001234 C26 H31 SING N N 64 
PRD_001234 C26 H32 SING N N 65 
PRD_001234 C26 H33 SING N N 66 
PRD_001234 C27 H34 SING N N 67 
PRD_001234 C27 H35 SING N N 68 
PRD_001234 C27 H36 SING N N 69 
PRD_001234 C1  N2  SING N N 70 
PRD_001234 SE1 C23 SING N N 71 
PRD_001234 N1  C23 DOUB N N 72 
PRD_001234 C5  N3  DOUB N N 73 
PRD_001234 C5  SE2 SING N N 74 
PRD_001234 C10 N4  SING N N 75 
PRD_001234 C14 N5  DOUB N N 76 
PRD_001234 C14 SE3 SING N N 77 
PRD_001234 C19 N6  SING N N 78 
# 
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 
PRD_001234 SMILES           ACDLabs              12.01 "O=C3NC(c1[se]cc(n1)C(=O)NC(c4nc(C(=O)NC(c2[se]cc3n2)CC(C)C)c[se]4)CC(C)C)CC(C)C"                                                                                                                 
PRD_001234 InChI            InChI                1.03  "InChI=1S/C27H36N6O3Se3/c1-13(2)7-16-25-31-20(10-37-25)23(35)29-18(9-15(5)6)27-33-21(12-39-27)24(36)30-17(8-14(3)4)26-32-19(11-38-26)22(34)28-16/h10-18H,7-9H2,1-6H3,(H,28,34)(H,29,35)(H,30,36)" 
PRD_001234 InChIKey         InChI                1.03  HOJGTOQKNJHQCA-UHFFFAOYSA-N                                                                                                                                                                       
PRD_001234 SMILES_CANONICAL CACTVS               3.385 "CC(C)C[C@@H]1NC(=O)c2c[se]c(n2)[C@H](CC(C)C)NC(=O)c3c[se]c(n3)[C@H](CC(C)C)NC(=O)c4c[se]c1n4"                                                                                                    
PRD_001234 SMILES           CACTVS               3.385 "CC(C)C[CH]1NC(=O)c2c[se]c(n2)[CH](CC(C)C)NC(=O)c3c[se]c(n3)[CH](CC(C)C)NC(=O)c4c[se]c1n4"                                                                                                        
PRD_001234 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "CC(C)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)CC(C)C)CC(C)C"                                                                                                   
PRD_001234 SMILES           "OpenEye OEToolkits" 1.7.6 "CC(C)CC1c2nc(c[se]2)C(=O)NC(c3nc(c[se]3)C(=O)NC(c4nc(c[se]4)C(=O)N1)CC(C)C)CC(C)C"                                                                                                               
# 
_pdbx_chem_comp_identifier.comp_id           PRD_001234 
_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,18S)-4,11,18-tris(2-methylpropyl)-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" 
# 
