data_PRDCC_000216
# 
_chem_comp.id                                    PRD_000216 
_chem_comp.name                                  LEUPEPTIN 
_chem_comp.formula                               "C20 H41 N6 O5" 
_chem_comp.formula_weight                        445.577 
_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_000216 C1  C1  C 0 1 N N N 37.827 5.176  67.375 5.080  1.793  -0.893 ACE 1 C    polymer 1 1 1  ? ? ? 
PRD_000216 O1  O1  O 0 1 N N N 38.225 4.986  68.549 4.136  2.472  -0.546 ACE 1 O    polymer 1 1 2  ? ? ? 
PRD_000216 C2  C2  C 0 1 N N N 36.378 5.047  66.976 6.141  2.379  -1.788 ACE 1 CH3  polymer 1 1 3  ? ? ? 
PRD_000216 N1  N1  N 0 1 N N N 38.623 5.467  66.348 5.182  0.516  -0.473 LEU 2 N    polymer 1 1 4  ? ? ? 
PRD_000216 C3  C3  C 0 1 N N S 40.039 5.705  66.520 4.154  -0.052 0.402  LEU 2 CA   polymer 1 1 5  ? ? ? 
PRD_000216 C4  C4  C 0 1 N N N 40.362 7.041  65.877 2.818  -0.003 -0.295 LEU 2 C    polymer 1 1 6  ? ? ? 
PRD_000216 O2  O2  O 0 1 N N N 40.586 8.030  66.584 2.646  0.758  -1.223 LEU 2 O    polymer 1 1 7  ? ? ? 
PRD_000216 C5  C5  C 0 1 N N N 40.864 4.560  65.942 4.082  0.759  1.698  LEU 2 CB   polymer 1 1 8  ? ? ? 
PRD_000216 C6  C6  C 0 1 N N N 40.982 3.432  66.982 5.396  0.608  2.467  LEU 2 CG   polymer 1 1 9  ? ? ? 
PRD_000216 C7  C7  C 0 1 N N N 41.343 2.133  66.294 5.372  1.515  3.699  LEU 2 CD1  polymer 1 1 10 ? ? ? 
PRD_000216 C8  C8  C 0 1 N N N 42.009 3.829  68.042 5.564  -0.847 2.908  LEU 2 CD2  polymer 1 1 11 ? ? ? 
PRD_000216 N2  N2  N 0 1 N N N 40.377 7.105  64.547 1.816  -0.807 0.112  LEU 3 N    polymer 1 1 12 ? ? ? 
PRD_000216 C9  C9  C 0 1 N N S 40.631 8.394  63.885 0.518  -0.760 -0.566 LEU 3 CA   polymer 1 1 13 ? ? ? 
PRD_000216 C10 C10 C 0 1 N N N 39.375 9.254  64.165 -0.559 -1.230 0.378  LEU 3 C    polymer 1 1 14 ? ? ? 
PRD_000216 O3  O3  O 0 1 N N N 38.266 8.723  64.256 -0.270 -1.571 1.506  LEU 3 O    polymer 1 1 15 ? ? ? 
PRD_000216 C11 C11 C 0 1 N N N 40.791 8.219  62.376 0.552  -1.670 -1.795 LEU 3 CB   polymer 1 1 16 ? ? ? 
PRD_000216 C12 C12 C 0 1 N N N 42.061 7.548  61.893 1.558  -1.122 -2.809 LEU 3 CG   polymer 1 1 17 ? ? ? 
PRD_000216 C13 C13 C 0 1 N N N 42.004 7.443  60.357 1.683  -2.096 -3.981 LEU 3 CD1  polymer 1 1 18 ? ? ? 
PRD_000216 C14 C14 C 0 1 N N N 43.268 8.355  62.339 1.074  0.236  -3.323 LEU 3 CD2  polymer 1 1 19 ? ? ? 
PRD_000216 N3  N3  N 0 1 N N N 39.570 10.557 64.342 -1.842 -1.272 -0.031 AR7 4 N    polymer 1 1 20 ? ? ? 
PRD_000216 C15 C15 C 0 1 N N S 38.469 11.445 64.612 -2.889 -1.729 0.887  AR7 4 CA   polymer 1 1 21 ? ? ? 
PRD_000216 C16 C16 C 0 1 N N N 38.166 12.402 63.435 -2.978 -3.256 0.840  AR7 4 C    polymer 1 1 22 ? ? ? 
PRD_000216 O4  O4  O 0 1 N N N 37.956 11.657 62.243 -3.999 -3.701 1.734  AR7 4 O    polymer 1 1 23 ? ? ? 
PRD_000216 C17 C17 C 0 1 N N N 38.745 12.227 65.893 -4.232 -1.127 0.468  AR7 4 CB   polymer 1 1 24 ? ? ? 
PRD_000216 C18 C18 C 0 1 N N N 38.754 11.347 67.122 -4.183 0.393  0.635  AR7 4 CG   polymer 1 1 25 ? ? ? 
PRD_000216 C19 C19 C 0 1 N N N 39.196 12.143 68.346 -5.526 0.995  0.216  AR7 4 CD   polymer 1 1 26 ? ? ? 
PRD_000216 N4  N4  N 0 1 N N N 39.133 11.315 69.552 -5.480 2.451  0.375  AR7 4 NE   polymer 1 1 27 ? ? ? 
PRD_000216 C20 C20 C 0 1 N N N 39.362 11.766 70.779 -6.574 3.208  0.061  AR7 4 CZ   polymer 1 1 28 ? ? ? 
PRD_000216 N5  N5  N 1 1 N N N 39.667 13.045 70.978 -7.682 2.623  -0.390 AR7 4 NH1  polymer 1 1 29 ? ? ? 
PRD_000216 N6  N6  N 0 1 N N N 39.303 10.924 71.802 -6.532 4.532  0.205  AR7 4 NH2  polymer 1 1 30 ? ? ? 
PRD_000216 O5  O5  O 0 1 N Y N ?      ?      ?      -3.294 -3.674 -0.490 AR7 4 OXT  polymer 1 1 31 ? ? ? 
PRD_000216 H1  H1  H 0 1 N N N 35.778 4.772  67.856 5.891  3.416  -2.016 ACE 1 H1   polymer 1 1 32 ? ? ? 
PRD_000216 H2  H2  H 0 1 N N N 36.022 6.007  66.575 7.105  2.342  -1.281 ACE 1 H2   polymer 1 1 33 ? ? ? 
PRD_000216 H3  H3  H 0 1 N N N 36.278 4.268  66.206 6.194  1.806  -2.713 ACE 1 H3   polymer 1 1 34 ? ? ? 
PRD_000216 H4  H4  H 0 1 N N N 38.230 5.523  65.430 5.937  -0.026 -0.750 LEU 2 H    polymer 1 1 35 ? ? ? 
PRD_000216 H5  H5  H 0 1 N N N 40.263 5.779  67.594 4.405  -1.087 0.634  LEU 2 HA   polymer 1 1 36 ? ? ? 
PRD_000216 H6  H6  H 0 1 N N N 40.371 4.174  65.038 3.918  1.810  1.460  LEU 2 HB2  polymer 1 1 37 ? ? ? 
PRD_000216 H7  H7  H 0 1 N N N 41.869 4.927  65.684 3.258  0.392  2.310  LEU 2 HB3  polymer 1 1 38 ? ? ? 
PRD_000216 H8  H8  H 0 1 N N N 40.005 3.310  67.472 6.228  0.891  1.823  LEU 2 HG   polymer 1 1 39 ? ? ? 
PRD_000216 H9  H9  H 0 0 N N N 41.426 1.331  67.043 4.540  1.232  4.343  LEU 2 HD11 polymer 1 1 40 ? ? ? 
PRD_000216 H10 H10 H 0 0 N N N 40.561 1.874  65.565 6.309  1.408  4.247  LEU 2 HD12 polymer 1 1 41 ? ? ? 
PRD_000216 H11 H11 H 0 0 N N N 42.305 2.249  65.773 5.252  2.552  3.384  LEU 2 HD13 polymer 1 1 42 ? ? ? 
PRD_000216 H12 H12 H 0 0 N N N 42.097 3.025  68.788 4.732  -1.130 3.553  LEU 2 HD21 polymer 1 1 43 ? ? ? 
PRD_000216 H13 H13 H 0 0 N N N 42.986 3.993  67.563 5.581  -1.493 2.031  LEU 2 HD22 polymer 1 1 44 ? ? ? 
PRD_000216 H14 H14 H 0 0 N N N 41.684 4.755  68.538 6.500  -0.954 3.456  LEU 2 HD23 polymer 1 1 45 ? ? ? 
PRD_000216 H15 H15 H 0 1 N N N 40.217 6.282  64.002 1.954  -1.416 0.854  LEU 3 H    polymer 1 1 46 ? ? ? 
PRD_000216 H16 H16 H 0 1 N N N 41.521 8.884  64.306 0.307  0.263  -0.877 LEU 3 HA   polymer 1 1 47 ? ? ? 
PRD_000216 H17 H17 H 0 1 N N N 39.942 7.618  62.020 0.849  -2.675 -1.495 LEU 3 HB2  polymer 1 1 48 ? ? ? 
PRD_000216 H18 H18 H 0 1 N N N 40.750 9.219  61.920 -0.439 -1.705 -2.248 LEU 3 HB3  polymer 1 1 49 ? ? ? 
PRD_000216 H19 H19 H 0 1 N N N 42.123 6.536  62.319 2.529  -1.003 -2.329 LEU 3 HG   polymer 1 1 50 ? ? ? 
PRD_000216 H20 H20 H 0 0 N N N 42.919 6.958  59.988 0.712  -2.214 -4.461 LEU 3 HD11 polymer 1 1 51 ? ? ? 
PRD_000216 H21 H21 H 0 0 N N N 41.128 6.846  60.063 2.400  -1.705 -4.704 LEU 3 HD12 polymer 1 1 52 ? ? ? 
PRD_000216 H22 H22 H 0 0 N N N 41.923 8.451  59.923 2.027  -3.063 -3.615 LEU 3 HD13 polymer 1 1 53 ? ? ? 
PRD_000216 H23 H23 H 0 0 N N N 44.188 7.865  61.987 0.103  0.118  -3.803 LEU 3 HD21 polymer 1 1 54 ? ? ? 
PRD_000216 H24 H24 H 0 0 N N N 43.208 9.369  61.916 0.985  0.930  -2.487 LEU 3 HD22 polymer 1 1 55 ? ? ? 
PRD_000216 H25 H25 H 0 0 N N N 43.283 8.416  63.437 1.791  0.627  -4.045 LEU 3 HD23 polymer 1 1 56 ? ? ? 
PRD_000216 H26 H26 H 0 1 N N N 40.497 10.927 64.287 -2.073 -1.000 -0.933 AR7 4 H    polymer 1 1 57 ? ? ? 
PRD_000216 H27 H27 H 0 1 N N N 37.566 10.841 64.782 -2.648 -1.410 1.901  AR7 4 HA   polymer 1 1 58 ? ? ? 
PRD_000216 H28 H28 H 0 1 N N N 37.545 13.284 63.648 -2.021 -3.684 1.137  AR7 4 HF   polymer 1 1 59 ? ? ? 
PRD_000216 H29 H29 H 0 1 N Y N 37.771 12.252 61.526 -4.879 -3.358 1.529  AR7 4 H1   polymer 1 1 60 ? ? ? 
PRD_000216 H30 H30 H 0 1 N N N 39.726 12.716 65.803 -4.431 -1.372 -0.575 AR7 4 HB1  polymer 1 1 61 ? ? ? 
PRD_000216 H31 H31 H 0 1 N N N 37.964 12.992 66.014 -5.024 -1.536 1.095  AR7 4 HB2  polymer 1 1 62 ? ? ? 
PRD_000216 H32 H32 H 0 1 N N N 37.741 10.953 67.293 -3.984 0.638  1.678  AR7 4 HG1  polymer 1 1 63 ? ? ? 
PRD_000216 H33 H33 H 0 1 N N N 39.451 10.511 66.963 -3.391 0.802  0.007  AR7 4 HG2  polymer 1 1 64 ? ? ? 
PRD_000216 H34 H34 H 0 1 N N N 40.230 12.488 68.198 -5.726 0.750  -0.827 AR7 4 HD1  polymer 1 1 65 ? ? ? 
PRD_000216 H35 H35 H 0 1 N N N 38.534 13.012 68.470 -6.319 0.586  0.843  AR7 4 HD2  polymer 1 1 66 ? ? ? 
PRD_000216 H36 H36 H 0 1 N N N 38.903 10.348 69.444 -4.673 2.877  0.704  AR7 4 HNE  polymer 1 1 67 ? ? ? 
PRD_000216 H37 H37 H 0 0 N N N 39.853 13.377 71.903 -7.713 1.659  -0.496 AR7 4 HN11 polymer 1 1 68 ? ? ? 
PRD_000216 H38 H38 H 0 0 N N N 39.488 11.250 72.729 -5.725 4.958  0.534  AR7 4 HN21 polymer 1 1 69 ? ? ? 
PRD_000216 H39 H39 H 0 0 N N N 39.073 9.963  71.646 -7.308 5.069  -0.018 AR7 4 HN22 polymer 1 1 70 ? ? ? 
PRD_000216 H40 H40 H 0 1 N Y N ?      ?      ?      -3.366 -4.632 -0.594 AR7 4 HXT  polymer 1 1 71 ? ? ? 
PRD_000216 H41 H41 H 0 0 N N N 39.710 13.675 70.203 -8.459 3.160  -0.613 AR7 4 HN12 polymer 1 1 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 
PRD_000216 C1  O1  DOUB N N 1  
PRD_000216 C1  C2  SING N N 2  
PRD_000216 C2  H1  SING N N 3  
PRD_000216 C2  H2  SING N N 4  
PRD_000216 C2  H3  SING N N 5  
PRD_000216 N1  C3  SING N N 6  
PRD_000216 N1  H4  SING N N 7  
PRD_000216 C3  C4  SING N N 8  
PRD_000216 C3  C5  SING N N 9  
PRD_000216 C3  H5  SING N N 10 
PRD_000216 C4  O2  DOUB N N 11 
PRD_000216 C5  C6  SING N N 12 
PRD_000216 C5  H6  SING N N 13 
PRD_000216 C5  H7  SING N N 14 
PRD_000216 C6  C7  SING N N 15 
PRD_000216 C6  C8  SING N N 16 
PRD_000216 C6  H8  SING N N 17 
PRD_000216 C7  H9  SING N N 18 
PRD_000216 C7  H10 SING N N 19 
PRD_000216 C7  H11 SING N N 20 
PRD_000216 C8  H12 SING N N 21 
PRD_000216 C8  H13 SING N N 22 
PRD_000216 C8  H14 SING N N 23 
PRD_000216 N2  C9  SING N N 24 
PRD_000216 N2  H15 SING N N 25 
PRD_000216 C9  C10 SING N N 26 
PRD_000216 C9  C11 SING N N 27 
PRD_000216 C9  H16 SING N N 28 
PRD_000216 C10 O3  DOUB N N 29 
PRD_000216 C11 C12 SING N N 30 
PRD_000216 C11 H17 SING N N 31 
PRD_000216 C11 H18 SING N N 32 
PRD_000216 C12 C13 SING N N 33 
PRD_000216 C12 C14 SING N N 34 
PRD_000216 C12 H19 SING N N 35 
PRD_000216 C13 H20 SING N N 36 
PRD_000216 C13 H21 SING N N 37 
PRD_000216 C13 H22 SING N N 38 
PRD_000216 C14 H23 SING N N 39 
PRD_000216 C14 H24 SING N N 40 
PRD_000216 C14 H25 SING N N 41 
PRD_000216 N3  C15 SING N N 42 
PRD_000216 N3  H26 SING N N 43 
PRD_000216 C15 C16 SING N N 44 
PRD_000216 C15 C17 SING N N 45 
PRD_000216 C15 H27 SING N N 46 
PRD_000216 C16 O4  SING N N 47 
PRD_000216 C16 O5  SING N N 48 
PRD_000216 C16 H28 SING N N 49 
PRD_000216 O4  H29 SING N N 50 
PRD_000216 C17 C18 SING N N 51 
PRD_000216 C17 H30 SING N N 52 
PRD_000216 C17 H31 SING N N 53 
PRD_000216 C18 C19 SING N N 54 
PRD_000216 C18 H32 SING N N 55 
PRD_000216 C18 H33 SING N N 56 
PRD_000216 C19 N4  SING N N 57 
PRD_000216 C19 H34 SING N N 58 
PRD_000216 C19 H35 SING N N 59 
PRD_000216 N4  C20 SING N N 60 
PRD_000216 N4  H36 SING N N 61 
PRD_000216 C20 N5  DOUB N N 62 
PRD_000216 C20 N6  SING N N 63 
PRD_000216 N5  H37 SING N N 64 
PRD_000216 N6  H38 SING N N 65 
PRD_000216 N6  H39 SING N N 66 
PRD_000216 O5  H40 SING N N 67 
PRD_000216 N5  H41 SING N N 68 
PRD_000216 C1  N1  SING N N 69 
PRD_000216 C10 N3  SING N N 70 
PRD_000216 C4  N2  SING N N 71 
# 
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_000216 SMILES           ACDLabs              12.01 "O=C(NC(CCCNC(=[NH2+])/N)C(O)O)C(NC(=O)C(NC(=O)C)CC(C)C)CC(C)C"                                                                                                                             
PRD_000216 InChI            InChI                1.03  "InChI=1S/C20H40N6O5/c1-11(2)9-15(24-13(5)27)17(28)26-16(10-12(3)4)18(29)25-14(19(30)31)7-6-8-23-20(21)22/h11-12,14-16,19,30-31H,6-10H2,1-5H3,(H,24,27)(H,25,29)(H,26,28)(H4,21,22,23)/p+1" 
PRD_000216 InChIKey         InChI                1.03  RBEQQMKHJLRJKG-UHFFFAOYSA-O                                                                                                                                                                 
PRD_000216 SMILES_CANONICAL CACTVS               3.370 "CC(C)C[C@H](NC(C)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(N)=[NH2+])C(O)O"                                                                                                                
PRD_000216 SMILES           CACTVS               3.370 "CC(C)C[CH](NC(C)=O)C(=O)N[CH](CC(C)C)C(=O)N[CH](CCCNC(N)=[NH2+])C(O)O"                                                                                                                     
PRD_000216 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "CC(C)C[C@@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=[NH2+])N)C(O)O)NC(=O)C"                                                                                                               
PRD_000216 SMILES           "OpenEye OEToolkits" 1.7.6 "CC(C)CC(C(=O)NC(CC(C)C)C(=O)NC(CCCNC(=[NH2+])N)C(O)O)NC(=O)C"                                                                                                                              
# 
loop_
_pdbx_chem_comp_identifier.comp_id 
_pdbx_chem_comp_identifier.type 
_pdbx_chem_comp_identifier.program 
_pdbx_chem_comp_identifier.program_version 
_pdbx_chem_comp_identifier.identifier 
PRD_000216 "SYSTEMATIC NAME" ACDLabs              12.01 "N-acetyl-L-leucyl-N-[(2S)-5-{[amino(iminio)methyl]amino}-1,1-dihydroxypentan-2-yl]-L-leucinamide"                                                    
PRD_000216 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "[[[(4S)-4-[[(2S)-2-[[(2S)-2-acetamido-4-methyl-pentanoyl]amino]-4-methyl-pentanoyl]amino]-5,5-bis(oxidanyl)pentyl]amino]-azanyl-methylidene]azanium" 
# 
