data_PRDCC_002392
# 
_chem_comp.id                                    PRD_002392 
_chem_comp.name                                  UAW246 
_chem_comp.formula                               "C25 H36 N4 O6" 
_chem_comp.formula_weight                        488.577 
_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_002392 C1  C1  C 0 1 N N N 11.190 17.643 24.962 5.434  0.232  -0.782 P6S 1 C21  polymer 1 1 1  ? ? ? 
PRD_002392 C2  C2  C 0 1 Y N N 11.354 19.126 25.176 6.506  0.812  0.105  P6S 1 C22  polymer 1 1 2  ? ? ? 
PRD_002392 C3  C3  C 0 1 Y N N 12.410 20.992 26.415 7.808  2.687  0.827  P6S 1 C24  polymer 1 1 3  ? ? ? 
PRD_002392 C4  C4  C 0 1 Y N N 10.776 21.423 24.678 8.148  0.537  1.825  P6S 1 C26  polymer 1 1 4  ? ? ? 
PRD_002392 C5  C5  C 0 1 N N N 11.358 15.616 26.226 3.076  -0.137 -0.782 P6S 1 C19  polymer 1 1 5  ? ? ? 
PRD_002392 C6  C6  C 0 1 Y N N 12.255 19.594 26.163 6.826  2.154  0.014  P6S 1 C23  polymer 1 1 6  ? ? ? 
PRD_002392 C7  C7  C 0 1 Y N N 11.662 21.897 25.659 8.471  1.877  1.731  P6S 1 C25  polymer 1 1 7  ? ? ? 
PRD_002392 C8  C8  C 0 1 Y N N 10.631 20.041 24.462 7.165  0.004  1.012  P6S 1 C27  polymer 1 1 8  ? ? ? 
PRD_002392 O1  O1  O 0 1 N N N 11.629 16.938 26.128 4.147  0.340  -0.119 P6S 1 O20  polymer 1 1 9  ? ? ? 
PRD_002392 O2  O2  O 0 1 N N N 10.629 15.055 25.435 3.214  -0.629 -1.884 P6S 1 O28  polymer 1 1 10 ? ? ? 
PRD_002392 N1  N1  N 0 1 N N N 11.905 15.068 27.230 1.852  -0.067 -0.223 LEU 2 N    polymer 1 1 11 ? ? ? 
PRD_002392 C9  C9  C 0 1 N N S 11.828 13.644 27.445 0.687  -0.585 -0.945 LEU 2 CA   polymer 1 1 12 ? ? ? 
PRD_002392 C10 C10 C 0 1 N N N 10.495 13.254 28.025 -0.557 0.115  -0.460 LEU 2 C    polymer 1 1 13 ? ? ? 
PRD_002392 O3  O3  O 0 1 N N N 9.936  13.932 28.862 -0.477 0.964  0.403  LEU 2 O    polymer 1 1 14 ? ? ? 
PRD_002392 C11 C11 C 0 1 N N N 12.898 13.199 28.415 0.557  -2.089 -0.691 LEU 2 CB   polymer 1 1 15 ? ? ? 
PRD_002392 C12 C12 C 0 1 N N N 14.383 13.272 27.828 1.761  -2.814 -1.293 LEU 2 CG   polymer 1 1 16 ? ? ? 
PRD_002392 C13 C13 C 0 1 N N N 15.451 13.153 29.009 1.696  -4.299 -0.933 LEU 2 CD1  polymer 1 1 17 ? ? ? 
PRD_002392 C14 C14 C 0 1 N N N 14.644 12.165 26.797 1.742  -2.657 -2.815 LEU 2 CD2  polymer 1 1 18 ? ? ? 
PRD_002392 N2  N2  N 0 1 N N N 9.952  12.138 27.573 -1.757 -0.201 -0.986 UZ4 3 N    polymer 1 1 19 ? ? ? 
PRD_002392 C15 C15 C 0 1 N N S 8.788  11.541 28.175 -2.977 0.400  -0.441 UZ4 3 CA   polymer 1 1 20 ? ? ? 
PRD_002392 C16 C16 C 0 1 N N N 7.696  11.319 27.136 -3.268 1.712  -1.170 UZ4 3 C21  polymer 1 1 21 ? ? ? 
PRD_002392 C17 C17 C 0 1 N N S 7.224  12.591 26.484 -4.491 2.384  -0.542 UZ4 3 C22  polymer 1 1 22 ? ? ? 
PRD_002392 C18 C18 C 0 1 N N N 6.435  13.526 27.449 -4.906 3.628  -1.362 UZ4 3 C23  polymer 1 1 23 ? ? ? 
PRD_002392 C19 C19 C 0 1 N N N 5.295  14.114 26.604 -5.365 4.599  -0.251 UZ4 3 C24  polymer 1 1 24 ? ? ? 
PRD_002392 N3  N3  N 0 1 N N N 5.096  13.195 25.534 -4.644 4.179  0.957  UZ4 3 N25  polymer 1 1 25 ? ? ? 
PRD_002392 C20 C20 C 0 1 N N N 6.173  12.353 25.385 -4.148 2.937  0.823  UZ4 3 C26  polymer 1 1 26 ? ? ? 
PRD_002392 O4  O4  O 0 1 N N N 6.165  11.572 24.506 -3.517 2.346  1.674  UZ4 3 O27  polymer 1 1 27 ? ? ? 
PRD_002392 C21 C21 C 0 1 N N R 9.258  10.212 28.778 -4.150 -0.563 -0.634 UZ4 3 C28  polymer 1 1 28 ? ? ? 
PRD_002392 O5  O5  O 0 1 N N N 10.448 10.555 29.564 -4.328 -0.822 -2.028 UZ4 3 O29  polymer 1 1 29 ? ? ? 
PRD_002392 C22 C22 C 0 1 N N N 8.205  9.759  29.845 -3.862 -1.856 0.084  UZ4 3 C    polymer 1 1 30 ? ? ? 
PRD_002392 O6  O6  O 0 1 N N N 7.094  9.366  29.505 -3.725 -2.883 -0.547 UZ4 3 O    polymer 1 1 31 ? ? ? 
PRD_002392 N4  N4  N 0 1 N N N 8.604  9.810  31.191 -3.758 -1.872 1.428  UZ1 4 N33  polymer 1 1 32 ? ? ? 
PRD_002392 C23 C23 C 0 1 N N N 7.720  9.371  32.273 -3.478 -3.129 2.126  UZ1 4 C34  polymer 1 1 33 ? ? ? 
PRD_002392 C24 C24 C 0 1 N N N 7.988  9.798  33.755 -2.445 -3.095 3.254  UZ1 4 C35  polymer 1 1 34 ? ? ? 
PRD_002392 C25 C25 C 0 1 N N N 6.820  10.365 33.028 -3.932 -3.243 3.583  UZ1 4 C36  polymer 1 1 35 ? ? ? 
PRD_002392 H1  H1  H 0 1 N N N 11.792 17.329 24.096 5.405  0.780  -1.724 P6S 1 H7   polymer 1 1 36 ? ? ? 
PRD_002392 H2  H2  H 0 1 N N N 10.130 17.415 24.774 5.655  -0.817 -0.979 P6S 1 H8   polymer 1 1 37 ? ? ? 
PRD_002392 H3  H3  H 0 1 N N N 13.092 21.342 27.175 8.061  3.734  0.754  P6S 1 H9   polymer 1 1 38 ? ? ? 
PRD_002392 H4  H4  H 0 1 N N N 10.204 22.123 24.087 8.663  -0.095 2.534  P6S 1 H10  polymer 1 1 39 ? ? ? 
PRD_002392 H5  H5  H 0 1 N N N 12.834 18.883 26.734 6.308  2.786  -0.692 P6S 1 H20  polymer 1 1 40 ? ? ? 
PRD_002392 H6  H6  H 0 1 N N N 11.765 22.959 25.828 9.239  2.293  2.366  P6S 1 H21  polymer 1 1 41 ? ? ? 
PRD_002392 H7  H7  H 0 1 N N N 9.932  19.694 23.715 6.912  -1.043 1.086  P6S 1 H22  polymer 1 1 42 ? ? ? 
PRD_002392 H8  H8  H 0 1 N N N 12.401 15.636 27.887 1.742  0.326  0.657  LEU 2 H    polymer 1 1 43 ? ? ? 
PRD_002392 H9  H9  H 0 1 N N N 11.971 13.115 26.491 0.812  -0.407 -2.012 LEU 2 HA   polymer 1 1 44 ? ? ? 
PRD_002392 H10 H10 H 0 1 N N N 12.847 13.843 29.305 0.521  -2.274 0.383  LEU 2 HB2  polymer 1 1 45 ? ? ? 
PRD_002392 H11 H11 H 0 1 N N N 12.691 12.158 28.703 -0.359 -2.457 -1.154 LEU 2 HB3  polymer 1 1 46 ? ? ? 
PRD_002392 H12 H12 H 0 1 N N N 14.513 14.251 27.343 2.681  -2.384 -0.896 LEU 2 HG   polymer 1 1 47 ? ? ? 
PRD_002392 H13 H13 H 0 0 N N N 16.467 13.205 28.592 0.776  -4.729 -1.330 LEU 2 HD11 polymer 1 1 48 ? ? ? 
PRD_002392 H14 H14 H 0 0 N N N 15.304 13.979 29.720 2.554  -4.816 -1.362 LEU 2 HD12 polymer 1 1 49 ? ? ? 
PRD_002392 H15 H15 H 0 0 N N N 15.317 12.193 29.529 1.709  -4.411 0.152  LEU 2 HD13 polymer 1 1 50 ? ? ? 
PRD_002392 H16 H16 H 0 0 N N N 15.673 12.251 26.419 0.823  -3.087 -3.213 LEU 2 HD21 polymer 1 1 51 ? ? ? 
PRD_002392 H17 H17 H 0 0 N N N 14.508 11.182 27.272 1.789  -1.599 -3.072 LEU 2 HD22 polymer 1 1 52 ? ? ? 
PRD_002392 H18 H18 H 0 0 N N N 13.937 12.269 25.961 2.600  -3.174 -3.245 LEU 2 HD23 polymer 1 1 53 ? ? ? 
PRD_002392 H19 H19 H 0 1 N N N 10.366 11.690 26.781 -1.812 -0.827 -1.725 UZ4 3 H2   polymer 1 1 54 ? ? ? 
PRD_002392 H20 H20 H 0 1 N N N 8.399  12.184 28.978 -2.840 0.598  0.623  UZ4 3 HA   polymer 1 1 55 ? ? ? 
PRD_002392 H21 H21 H 0 1 N N N 6.837  10.841 27.629 -2.407 2.375  -1.086 UZ4 3 H5   polymer 1 1 56 ? ? ? 
PRD_002392 H22 H22 H 0 1 N N N 8.089  10.652 26.355 -3.467 1.507  -2.222 UZ4 3 H6   polymer 1 1 57 ? ? ? 
PRD_002392 H23 H23 H 0 1 N N N 8.080  13.140 26.064 -5.319 1.679  -0.473 UZ4 3 H7   polymer 1 1 58 ? ? ? 
PRD_002392 H24 H24 H 0 1 N N N 6.030  12.952 28.296 -4.056 4.036  -1.910 UZ4 3 H8   polymer 1 1 59 ? ? ? 
PRD_002392 H25 H25 H 0 1 N N N 7.087  14.327 27.827 -5.728 3.393  -2.039 UZ4 3 H9   polymer 1 1 60 ? ? ? 
PRD_002392 H26 H26 H 0 1 N N N 5.578  15.103 26.213 -5.099 5.623  -0.512 UZ4 3 H10  polymer 1 1 61 ? ? ? 
PRD_002392 H27 H27 H 0 1 N N N 4.379  14.206 27.206 -6.441 4.516  -0.098 UZ4 3 H11  polymer 1 1 62 ? ? ? 
PRD_002392 H28 H28 H 0 1 N N N 4.276  13.166 24.963 -4.540 4.728  1.750  UZ4 3 H12  polymer 1 1 63 ? ? ? 
PRD_002392 H29 H29 H 0 1 N N N 9.437  9.439  28.016 -5.057 -0.116 -0.229 UZ4 3 H13  polymer 1 1 64 ? ? ? 
PRD_002392 H30 H30 H 0 1 N N N 10.796 9.770  29.971 -3.558 -1.221 -2.456 UZ4 3 H14  polymer 1 1 65 ? ? ? 
PRD_002392 H31 H31 H 0 1 N N N 9.515  10.155 31.416 -3.868 -1.050 1.932  UZ1 4 H2   polymer 1 1 66 ? ? ? 
PRD_002392 H32 H32 H 0 1 N N N 7.296  8.362  32.166 -3.525 -4.028 1.513  UZ1 4 H4   polymer 1 1 67 ? ? ? 
PRD_002392 H33 H33 H 0 1 N N N 7.829  9.077  34.571 -1.811 -3.973 3.382  UZ1 4 H5   polymer 1 1 68 ? ? ? 
PRD_002392 H34 H34 H 0 1 N N N 8.849  10.439 33.994 -1.973 -2.138 3.476  UZ1 4 H6   polymer 1 1 69 ? ? ? 
PRD_002392 H35 H35 H 0 1 N N N 6.822  11.427 32.740 -4.438 -2.383 4.022  UZ1 4 H7   polymer 1 1 70 ? ? ? 
PRD_002392 H36 H36 H 0 1 N N N 5.802  10.065 33.317 -4.277 -4.218 3.928  UZ1 4 H8   polymer 1 1 71 ? ? ? 
# 
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_002392 C1  O1  SING N N 1  
PRD_002392 C1  C2  SING N N 2  
PRD_002392 C2  C8  DOUB Y N 3  
PRD_002392 C2  C6  SING Y N 4  
PRD_002392 C3  C7  SING Y N 5  
PRD_002392 C3  C6  DOUB Y N 6  
PRD_002392 C4  C8  SING Y N 7  
PRD_002392 C4  C7  DOUB Y N 8  
PRD_002392 C5  O1  SING N N 9  
PRD_002392 C5  O2  DOUB N N 10 
PRD_002392 C1  H1  SING N N 11 
PRD_002392 C1  H2  SING N N 12 
PRD_002392 C3  H3  SING N N 13 
PRD_002392 C4  H4  SING N N 14 
PRD_002392 C6  H5  SING N N 15 
PRD_002392 C7  H6  SING N N 16 
PRD_002392 C8  H7  SING N N 17 
PRD_002392 N1  C9  SING N N 18 
PRD_002392 N1  H8  SING N N 19 
PRD_002392 C9  C10 SING N N 20 
PRD_002392 C9  C11 SING N N 21 
PRD_002392 C9  H9  SING N N 22 
PRD_002392 C10 O3  DOUB N N 23 
PRD_002392 C11 C12 SING N N 24 
PRD_002392 C11 H10 SING N N 25 
PRD_002392 C11 H11 SING N N 26 
PRD_002392 C12 C13 SING N N 27 
PRD_002392 C12 C14 SING N N 28 
PRD_002392 C12 H12 SING N N 29 
PRD_002392 C13 H13 SING N N 30 
PRD_002392 C13 H14 SING N N 31 
PRD_002392 C13 H15 SING N N 32 
PRD_002392 C14 H16 SING N N 33 
PRD_002392 C14 H17 SING N N 34 
PRD_002392 C14 H18 SING N N 35 
PRD_002392 O4  C20 DOUB N N 36 
PRD_002392 C20 N3  SING N N 37 
PRD_002392 C20 C17 SING N N 38 
PRD_002392 N3  C19 SING N N 39 
PRD_002392 C17 C16 SING N N 40 
PRD_002392 C17 C18 SING N N 41 
PRD_002392 C19 C18 SING N N 42 
PRD_002392 C16 C15 SING N N 43 
PRD_002392 N2  C15 SING N N 44 
PRD_002392 C15 C21 SING N N 45 
PRD_002392 C21 O5  SING N N 46 
PRD_002392 C21 C22 SING N N 47 
PRD_002392 O6  C22 DOUB N N 48 
PRD_002392 N2  H19 SING N N 49 
PRD_002392 C15 H20 SING N N 50 
PRD_002392 C16 H21 SING N N 51 
PRD_002392 C16 H22 SING N N 52 
PRD_002392 C17 H23 SING N N 53 
PRD_002392 C18 H24 SING N N 54 
PRD_002392 C18 H25 SING N N 55 
PRD_002392 C19 H26 SING N N 56 
PRD_002392 C19 H27 SING N N 57 
PRD_002392 N3  H28 SING N N 58 
PRD_002392 C21 H29 SING N N 59 
PRD_002392 O5  H30 SING N N 60 
PRD_002392 N4  C23 SING N N 61 
PRD_002392 C23 C25 SING N N 62 
PRD_002392 C23 C24 SING N N 63 
PRD_002392 C25 C24 SING N N 64 
PRD_002392 N4  H31 SING N N 65 
PRD_002392 C23 H32 SING N N 66 
PRD_002392 C24 H33 SING N N 67 
PRD_002392 C24 H34 SING N N 68 
PRD_002392 C25 H35 SING N N 69 
PRD_002392 C25 H36 SING N N 70 
PRD_002392 C5  N1  SING N N 71 
PRD_002392 C10 N2  SING N N 72 
PRD_002392 C22 N4  SING N N 73 
# 
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_002392 InChI            InChI                1.06  "InChI=1S/C25H36N4O6/c1-15(2)12-20(29-25(34)35-14-16-6-4-3-5-7-16)23(32)28-19(13-17-10-11-26-22(17)31)21(30)24(33)27-18-8-9-18/h3-7,15,17-21,30H,8-14H2,1-2H3,(H,26,31)(H,27,33)(H,28,32)(H,29,34)/t17-,19-,20-,21+/m0/s1" 
PRD_002392 InChIKey         InChI                1.06  NLGCRPNMTFOQBJ-ZIBCJSCZSA-N                                                                                                                                                                                                
PRD_002392 SMILES_CANONICAL CACTVS               3.385 "CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](C[C@@H]2CCNC2=O)[C@@H](O)C(=O)NC3CC3"                                                                                                                                           
PRD_002392 SMILES           CACTVS               3.385 "CC(C)C[CH](NC(=O)OCc1ccccc1)C(=O)N[CH](C[CH]2CCNC2=O)[CH](O)C(=O)NC3CC3"                                                                                                                                                  
PRD_002392 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CC(C)C[C@@H](C(=O)N[C@@H](C[C@@H]1CCNC1=O)[C@H](C(=O)NC2CC2)O)NC(=O)OCc3ccccc3"                                                                                                                                           
PRD_002392 SMILES           "OpenEye OEToolkits" 2.0.7 "CC(C)CC(C(=O)NC(CC1CCNC1=O)C(C(=O)NC2CC2)O)NC(=O)OCc3ccccc3"                                                                                                                                                              
# 
_pdbx_chem_comp_identifier.comp_id           PRD_002392 
_pdbx_chem_comp_identifier.type              "SYSTEMATIC NAME" 
_pdbx_chem_comp_identifier.program           "OpenEye OEToolkits" 
_pdbx_chem_comp_identifier.program_version   2.0.7 
_pdbx_chem_comp_identifier.identifier        "(phenylmethyl) ~{N}-[(2~{S})-1-[[(2~{S},3~{R})-4-(cyclopropylamino)-3-oxidanyl-4-oxidanylidene-1-[(3~{S})-2-oxidanylidenepyrrolidin-3-yl]butan-2-yl]amino]-4-methyl-1-oxidanylidene-pentan-2-yl]carbamate" 
# 
