data_PRDCC_000337
# 
_chem_comp.id                                    PRD_000337 
_chem_comp.name                                  BENZYLOXYCARBONYL-LEUCINE-VALINE-GLYCINE-METHYLENE 
_chem_comp.formula                               "C22 H31 N5 O5" 
_chem_comp.formula_weight                        445.512 
_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_000337 C1  C1  C 0  1 N N N 28.231 43.188 40.592 3.473   0.396  0.337  PHQ 1 C1   polymer 1 1 1  ? ? ? 
PRD_000337 O1  O1  O 0  1 N N N 27.577 42.912 39.595 3.546   1.245  1.204  PHQ 1 O1   polymer 1 1 2  ? ? ? 
PRD_000337 O2  O2  O 0  1 N N N 28.646 42.216 41.499 4.586   -0.230 -0.089 PHQ 1 O2   polymer 1 1 3  ? ? ? 
PRD_000337 C2  C2  C 0  1 N N N 28.849 40.870 41.006 5.839   0.159  0.532  PHQ 1 C2   polymer 1 1 4  ? ? ? 
PRD_000337 C3  C3  C 0  1 Y N N 30.231 40.299 41.258 6.966   -0.642 -0.067 PHQ 1 C3   polymer 1 1 5  ? ? ? 
PRD_000337 C4  C4  C 0  1 Y N N 31.254 40.382 40.330 7.637   -0.167 -1.179 PHQ 1 C4   polymer 1 1 6  ? ? ? 
PRD_000337 C5  C5  C 0  1 Y N N 32.450 39.713 40.552 8.671   -0.902 -1.728 PHQ 1 C5   polymer 1 1 7  ? ? ? 
PRD_000337 C6  C6  C 0  1 Y N N 32.630 38.949 41.738 9.035   -2.111 -1.166 PHQ 1 C6   polymer 1 1 8  ? ? ? 
PRD_000337 C7  C7  C 0  1 Y N N 31.637 38.878 42.666 8.365   -2.585 -0.053 PHQ 1 C7   polymer 1 1 9  ? ? ? 
PRD_000337 C8  C8  C 0  1 Y N N 30.449 39.545 42.433 7.334   -1.849 0.499  PHQ 1 C8   polymer 1 1 10 ? ? ? 
PRD_000337 N1  N1  N 0  1 N N N 28.364 44.431 41.013 2.276   0.078  -0.195 LEU 2 N    polymer 1 1 11 ? ? ? 
PRD_000337 C9  C9  C 0  1 N N S 27.900 45.565 40.217 1.063   0.756  0.273  LEU 2 CA   polymer 1 1 12 ? ? ? 
PRD_000337 C10 C10 C 0  1 N N N 28.538 45.710 38.814 -0.132  -0.129 0.030  LEU 2 C    polymer 1 1 13 ? ? ? 
PRD_000337 O3  O3  O 0  1 N N N 29.693 46.084 38.647 0.014   -1.219 -0.484 LEU 2 O    polymer 1 1 14 ? ? ? 
PRD_000337 C11 C11 C 0  1 N N N 27.989 46.837 41.088 0.888   2.071  -0.489 LEU 2 CB   polymer 1 1 15 ? ? ? 
PRD_000337 C12 C12 C 0  1 N N N 27.278 48.159 40.803 2.039   3.018  -0.144 LEU 2 CG   polymer 1 1 16 ? ? ? 
PRD_000337 C13 C13 C 0  1 N N N 25.850 47.964 40.460 1.932   4.282  -0.998 LEU 2 CD1  polymer 1 1 17 ? ? ? 
PRD_000337 C14 C14 C 0  1 N N N 27.447 49.049 42.038 1.963   3.394  1.337  LEU 2 CD2  polymer 1 1 18 ? ? ? 
PRD_000337 N2  N2  N 0  1 N N N 27.726 45.434 37.807 -1.363  0.289  0.382  VAL 3 N    polymer 1 1 19 ? ? ? 
PRD_000337 C15 C15 C 0  1 N N S 28.133 45.460 36.401 -2.525  -0.571 0.146  VAL 3 CA   polymer 1 1 20 ? ? ? 
PRD_000337 C16 C16 C 0  1 N N N 27.106 46.213 35.531 -3.765  0.279  0.031  VAL 3 C    polymer 1 1 21 ? ? ? 
PRD_000337 O4  O4  O 0  1 N N N 25.921 46.230 35.831 -3.685  1.485  0.137  VAL 3 O    polymer 1 1 22 ? ? ? 
PRD_000337 C17 C17 C 0  1 N N N 28.279 44.002 35.825 -2.683  -1.548 1.313  VAL 3 CB   polymer 1 1 23 ? ? ? 
PRD_000337 C18 C18 C 0  1 N N N 29.344 43.240 36.566 -1.425  -2.411 1.429  VAL 3 CG1  polymer 1 1 24 ? ? ? 
PRD_000337 C19 C19 C 0  1 N N N 26.961 43.245 35.936 -2.885  -0.763 2.611  VAL 3 CG2  polymer 1 1 25 ? ? ? 
PRD_000337 N3  N3  N 0  1 N N N 27.595 46.894 34.500 -4.961  -0.301 -0.189 GLY 4 N    polymer 1 1 26 ? ? ? 
PRD_000337 C20 C20 C 0  1 N N N 26.736 47.606 33.578 -6.166  0.525  -0.300 GLY 4 CA   polymer 1 1 27 ? ? ? 
PRD_000337 C21 C21 C 0  1 N N N 27.154 47.176 32.185 -7.361  -0.359 -0.543 GLY 4 C    polymer 1 1 28 ? ? ? 
PRD_000337 O5  O5  O 0  1 N N N 28.307 47.362 31.809 -7.220  -1.565 -0.617 GLY 4 O    polymer 1 1 29 ? ? ? 
PRD_000337 C22 C22 C 0  1 N N N 26.289 46.295 31.381 -8.625  0.203  -0.684 0HQ 5 C1   polymer 1 1 30 ? ? ? 
PRD_000337 N4  N4  N 1  1 N Y N ?      ?      ?      -9.617  -0.531 -0.886 0HQ 5 N1   polymer 1 1 31 ? ? ? 
PRD_000337 N5  N5  N -1 1 N Y N ?      ?      ?      -10.508 -1.191 -1.067 0HQ 5 N2   polymer 1 1 32 ? ? ? 
PRD_000337 H1  H1  H 0  1 N N N 28.114 40.213 41.494 6.016   1.221  0.360  PHQ 1 H21  polymer 1 1 33 ? ? ? 
PRD_000337 H2  H2  H 0  1 N N N 28.674 40.874 39.920 5.788   -0.031 1.604  PHQ 1 H22  polymer 1 1 34 ? ? ? 
PRD_000337 H3  H3  H 0  1 N N N 31.122 40.968 39.432 7.353   0.778  -1.618 PHQ 1 H41  polymer 1 1 35 ? ? ? 
PRD_000337 H4  H4  H 0  1 N N N 33.245 39.773 39.823 9.194   -0.531 -2.597 PHQ 1 H51  polymer 1 1 36 ? ? ? 
PRD_000337 H5  H5  H 0  1 N N N 33.559 38.423 41.903 9.842   -2.685 -1.595 PHQ 1 H61  polymer 1 1 37 ? ? ? 
PRD_000337 H6  H6  H 0  1 N N N 31.775 38.308 43.573 8.649   -3.530 0.386  PHQ 1 H71  polymer 1 1 38 ? ? ? 
PRD_000337 H7  H7  H 0  1 N N N 29.663 39.488 43.172 6.813   -2.217 1.370  PHQ 1 H81  polymer 1 1 39 ? ? ? 
PRD_000337 H8  H8  H 0  1 N N N 28.793 44.602 41.900 2.217   -0.599 -0.887 LEU 2 H    polymer 1 1 40 ? ? ? 
PRD_000337 H9  H9  H 0  1 N N N 26.827 45.403 40.038 1.151   0.962  1.339  LEU 2 HA   polymer 1 1 41 ? ? ? 
PRD_000337 H10 H10 H 0  1 N N N 27.644 46.530 42.086 0.889   1.873  -1.561 LEU 2 HB2  polymer 1 1 42 ? ? ? 
PRD_000337 H11 H11 H 0  1 N N N 29.060 47.086 41.131 -0.059  2.531  -0.206 LEU 2 HB3  polymer 1 1 43 ? ? ? 
PRD_000337 H12 H12 H 0  1 N N N 27.783 48.646 39.956 2.989   2.523  -0.345 LEU 2 HG   polymer 1 1 44 ? ? ? 
PRD_000337 H13 H13 H 0  0 N N N 25.383 48.940 40.264 0.982   4.777  -0.797 LEU 2 HD11 polymer 1 1 45 ? ? ? 
PRD_000337 H14 H14 H 0  0 N N N 25.772 47.333 39.562 2.753   4.957  -0.752 LEU 2 HD12 polymer 1 1 46 ? ? ? 
PRD_000337 H15 H15 H 0  0 N N N 25.335 47.473 41.299 1.987   4.014  -2.053 LEU 2 HD13 polymer 1 1 47 ? ? ? 
PRD_000337 H16 H16 H 0  0 N N N 26.945 50.013 41.867 1.013   3.889  1.538  LEU 2 HD21 polymer 1 1 48 ? ? ? 
PRD_000337 H17 H17 H 0  0 N N N 26.999 48.553 42.912 2.039   2.493  1.946  LEU 2 HD22 polymer 1 1 49 ? ? ? 
PRD_000337 H18 H18 H 0  0 N N N 28.518 49.221 42.222 2.783   4.069  1.583  LEU 2 HD23 polymer 1 1 50 ? ? ? 
PRD_000337 H19 H19 H 0  1 N N N 26.779 45.194 38.018 -1.480  1.160  0.793  VAL 3 H    polymer 1 1 51 ? ? ? 
PRD_000337 H20 H20 H 0  1 N N N 29.106 45.964 36.308 -2.381  -1.130 -0.779 VAL 3 HA   polymer 1 1 52 ? ? ? 
PRD_000337 H21 H21 H 0  1 N N N 28.560 44.076 34.764 -3.547  -2.188 1.137  VAL 3 HB   polymer 1 1 53 ? ? ? 
PRD_000337 H22 H22 H 0  0 N N N 29.429 42.226 36.148 -1.537  -3.106 2.261  VAL 3 HG11 polymer 1 1 54 ? ? ? 
PRD_000337 H23 H23 H 0  0 N N N 30.307 43.761 36.462 -1.281  -2.970 0.505  VAL 3 HG12 polymer 1 1 55 ? ? ? 
PRD_000337 H24 H24 H 0  0 N N N 29.075 43.176 37.631 -0.560  -1.770 1.605  VAL 3 HG13 polymer 1 1 56 ? ? ? 
PRD_000337 H25 H25 H 0  0 N N N 27.085 42.231 35.529 -3.781  -0.148 2.528  VAL 3 HG21 polymer 1 1 57 ? ? ? 
PRD_000337 H26 H26 H 0  0 N N N 26.662 43.182 36.993 -2.997  -1.459 3.442  VAL 3 HG22 polymer 1 1 58 ? ? ? 
PRD_000337 H27 H27 H 0  0 N N N 26.184 43.776 35.367 -2.020  -0.123 2.787  VAL 3 HG23 polymer 1 1 59 ? ? ? 
PRD_000337 H28 H28 H 0  1 N N N 28.585 46.915 34.357 -5.025  -1.265 -0.273 GLY 4 H    polymer 1 1 60 ? ? ? 
PRD_000337 H29 H29 H 0  1 N N N 25.683 47.342 33.758 -6.310  1.084  0.625  GLY 4 HA2  polymer 1 1 61 ? ? ? 
PRD_000337 H30 H30 H 0  1 N N N 26.867 48.692 33.697 -6.054  1.221  -1.131 GLY 4 HA3  polymer 1 1 62 ? ? ? 
PRD_000337 H31 H31 H 0  1 N Y N 25.511 47.022 31.199 -8.751  1.273  -0.619 0HQ 5 H1   polymer 1 1 63 ? ? ? 
# 
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_000337 C1  O1  DOUB N N 1  
PRD_000337 C1  O2  SING N N 2  
PRD_000337 O2  C2  SING N N 3  
PRD_000337 C2  C3  SING N N 4  
PRD_000337 C2  H1  SING N N 5  
PRD_000337 C2  H2  SING N N 6  
PRD_000337 C3  C4  DOUB Y N 7  
PRD_000337 C3  C8  SING Y N 8  
PRD_000337 C4  C5  SING Y N 9  
PRD_000337 C4  H3  SING N N 10 
PRD_000337 C5  C6  DOUB Y N 11 
PRD_000337 C5  H4  SING N N 12 
PRD_000337 C6  C7  SING Y N 13 
PRD_000337 C6  H5  SING N N 14 
PRD_000337 C7  C8  DOUB Y N 15 
PRD_000337 C7  H6  SING N N 16 
PRD_000337 C8  H7  SING N N 17 
PRD_000337 N1  C9  SING N N 18 
PRD_000337 N1  H8  SING N N 19 
PRD_000337 C9  C10 SING N N 20 
PRD_000337 C9  C11 SING N N 21 
PRD_000337 C9  H9  SING N N 22 
PRD_000337 C10 O3  DOUB N N 23 
PRD_000337 C11 C12 SING N N 24 
PRD_000337 C11 H10 SING N N 25 
PRD_000337 C11 H11 SING N N 26 
PRD_000337 C12 C13 SING N N 27 
PRD_000337 C12 C14 SING N N 28 
PRD_000337 C12 H12 SING N N 29 
PRD_000337 C13 H13 SING N N 30 
PRD_000337 C13 H14 SING N N 31 
PRD_000337 C13 H15 SING N N 32 
PRD_000337 C14 H16 SING N N 33 
PRD_000337 C14 H17 SING N N 34 
PRD_000337 C14 H18 SING N N 35 
PRD_000337 N2  C15 SING N N 36 
PRD_000337 N2  H19 SING N N 37 
PRD_000337 C15 C16 SING N N 38 
PRD_000337 C15 C17 SING N N 39 
PRD_000337 C15 H20 SING N N 40 
PRD_000337 C16 O4  DOUB N N 41 
PRD_000337 C17 C18 SING N N 42 
PRD_000337 C17 C19 SING N N 43 
PRD_000337 C17 H21 SING N N 44 
PRD_000337 C18 H22 SING N N 45 
PRD_000337 C18 H23 SING N N 46 
PRD_000337 C18 H24 SING N N 47 
PRD_000337 C19 H25 SING N N 48 
PRD_000337 C19 H26 SING N N 49 
PRD_000337 C19 H27 SING N N 50 
PRD_000337 N3  C20 SING N N 51 
PRD_000337 N3  H28 SING N N 52 
PRD_000337 C20 C21 SING N N 53 
PRD_000337 C20 H29 SING N N 54 
PRD_000337 C20 H30 SING N N 55 
PRD_000337 C21 O5  DOUB N N 56 
PRD_000337 C22 N4  DOUB N N 57 
PRD_000337 N4  N5  DOUB N N 58 
PRD_000337 C22 H31 SING N N 59 
PRD_000337 C1  N1  SING N N 60 
PRD_000337 C21 C22 SING N N 61 
PRD_000337 C10 N2  SING N N 62 
PRD_000337 C16 N3  SING N N 63 
# 
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_000337 SMILES           ACDLabs              12.01 "[N-]=[N+]=C/C(=O)CNC(=O)C(NC(=O)C(NC(=O)OCc1ccccc1)CC(C)C)C(C)C"                                                                                                                  
PRD_000337 InChI            InChI                1.03  "InChI=1S/C22H31N5O5/c1-14(2)10-18(26-22(31)32-13-16-8-6-5-7-9-16)20(29)27-19(15(3)4)21(30)24-11-17(28)12-25-23/h5-9,12,14-15,18-19H,10-11,13H2,1-4H3,(H,24,30)(H,26,31)(H,27,29)" 
PRD_000337 InChIKey         InChI                1.03  KRMMQWXJLDORCJ-UHFFFAOYSA-N                                                                                                                                                        
PRD_000337 SMILES_CANONICAL CACTVS               3.370 "CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](C(C)C)C(=O)NCC(=O)C=[N+]=[N-]"                                                                                                          
PRD_000337 SMILES           CACTVS               3.370 "CC(C)C[CH](NC(=O)OCc1ccccc1)C(=O)N[CH](C(C)C)C(=O)NCC(=O)C=[N+]=[N-]"                                                                                                             
PRD_000337 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "CC(C)C[C@@H](C(=O)N[C@@H](C(C)C)C(=O)NCC(=O)C=[N+]=[N-])NC(=O)OCc1ccccc1"                                                                                                         
PRD_000337 SMILES           "OpenEye OEToolkits" 1.7.6 "CC(C)CC(C(=O)NC(C(C)C)C(=O)NCC(=O)C=[N+]=[N-])NC(=O)OCc1ccccc1"                                                                                                                   
# 
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_000337 "SYSTEMATIC NAME" ACDLabs              12.01 "N-[(benzyloxy)carbonyl]-L-leucyl-N-(3-diazo-2-oxopropyl)-L-valinamide"                                                                                               
PRD_000337 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "(phenylmethyl) N-[(2S)-1-[[(2S)-1-[(3-diazo-2-oxidanylidene-propyl)amino]-3-methyl-1-oxidanylidene-butan-2-yl]amino]-4-methyl-1-oxidanylidene-pentan-2-yl]carbamate" 
# 
