data_PRDCC_000404
# 
_chem_comp.id                                    PRD_000404 
_chem_comp.name                                  L-prolyl-L-leucyl-N-hydroxyglycinamide 
_chem_comp.formula                               "C13 H24 N4 O4" 
_chem_comp.formula_weight                        300.354 
_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_000404 N1  N1  N 0 1 N N N 24.100 65.243 61.021 5.174  -0.312 -0.257 PRO 1 N    polymer 1 1 1  ? ? ? 
PRD_000404 C1  C1  C 0 1 N N S 23.441 64.178 60.227 4.037  0.427  0.350  PRO 1 CA   polymer 1 1 2  ? ? ? 
PRD_000404 C2  C2  C 0 1 N N N 24.449 63.072 59.903 2.727  -0.196 -0.058 PRO 1 C    polymer 1 1 3  ? ? ? 
PRD_000404 O1  O1  O 0 1 N N N 25.584 63.120 60.368 2.678  -0.929 -1.024 PRO 1 O    polymer 1 1 4  ? ? ? 
PRD_000404 C3  C3  C 0 1 N N N 22.901 64.818 58.947 4.153  1.857  -0.221 PRO 1 CB   polymer 1 1 5  ? ? ? 
PRD_000404 C4  C4  C 0 1 N N N 23.749 66.137 58.815 5.638  2.013  -0.610 PRO 1 CG   polymer 1 1 6  ? ? ? 
PRD_000404 C5  C5  C 0 1 N N N 24.078 66.530 60.253 6.293  0.664  -0.243 PRO 1 CD   polymer 1 1 7  ? ? ? 
PRD_000404 N2  N2  N 0 1 N N N 24.035 62.106 59.084 1.609  0.060  0.650  LEU 2 N    polymer 1 1 8  ? ? ? 
PRD_000404 C6  C6  C 0 1 N N S 24.857 60.973 58.691 0.317  -0.456 0.191  LEU 2 CA   polymer 1 1 9  ? ? ? 
PRD_000404 C7  C7  C 0 1 N N N 25.063 61.114 57.214 -0.784 0.461  0.657  LEU 2 C    polymer 1 1 10 ? ? ? 
PRD_000404 O2  O2  O 0 1 N N N 24.062 61.196 56.493 -0.557 1.299  1.504  LEU 2 O    polymer 1 1 11 ? ? ? 
PRD_000404 C8  C8  C 0 1 N N N 24.102 59.672 58.986 0.093  -1.856 0.765  LEU 2 CB   polymer 1 1 12 ? ? ? 
PRD_000404 C9  C9  C 0 1 N N N 23.672 59.762 60.450 -1.182 -2.454 0.168  LEU 2 CG   polymer 1 1 13 ? ? ? 
PRD_000404 C10 C10 C 0 1 N N N 22.425 58.972 60.786 -0.982 -2.690 -1.331 LEU 2 CD1  polymer 1 1 14 ? ? ? 
PRD_000404 C11 C11 C 0 1 N N N 24.851 59.366 61.300 -1.492 -3.785 0.856  LEU 2 CD2  polymer 1 1 15 ? ? ? 
PRD_000404 N3  N3  N 0 1 N N N 26.332 61.187 56.782 -2.021 0.350  0.134  GLY 3 N    polymer 1 1 16 ? ? ? 
PRD_000404 C12 C12 C 0 1 N N N 26.658 61.313 55.370 -3.063 1.309  0.507  GLY 3 CA   polymer 1 1 17 ? ? ? 
PRD_000404 C13 C13 C 0 1 N N N 26.356 59.965 54.764 -4.343 0.965  -0.211 GLY 3 C    polymer 1 1 18 ? ? ? 
PRD_000404 O3  O3  O 0 1 N N N 26.625 58.964 55.372 -4.381 0.012  -0.960 GLY 3 O    polymer 1 1 19 ? ? ? 
PRD_000404 N4  N4  N 0 1 N N N 25.748 59.897 53.609 -5.446 1.717  -0.021 HOA 4 N    polymer 1 1 20 ? ? ? 
PRD_000404 O4  O4  O 0 1 N N N 25.457 58.623 53.113 -6.648 1.393  -0.695 HOA 4 O    polymer 1 1 21 ? ? ? 
PRD_000404 H1  H1  H 0 1 N Y N 23.612 65.363 61.886 5.402  -1.132 0.284  PRO 1 H    polymer 1 1 22 ? ? ? 
PRD_000404 H2  H2  H 0 1 N N N 22.605 63.749 60.798 4.128  0.440  1.436  PRO 1 HA   polymer 1 1 23 ? ? ? 
PRD_000404 H3  H3  H 0 1 N N N 23.059 64.159 58.080 3.518  1.967  -1.099 PRO 1 HB2  polymer 1 1 24 ? ? ? 
PRD_000404 H4  H4  H 0 1 N N N 21.829 65.047 59.043 3.882  2.590  0.539  PRO 1 HB3  polymer 1 1 25 ? ? ? 
PRD_000404 H5  H5  H 0 1 N N N 24.670 65.951 58.243 5.731  2.200  -1.680 PRO 1 HG2  polymer 1 1 26 ? ? ? 
PRD_000404 H6  H6  H 0 1 N N N 23.164 66.927 58.321 6.095  2.823  -0.043 PRO 1 HG3  polymer 1 1 27 ? ? ? 
PRD_000404 H7  H7  H 0 1 N N N 23.307 67.204 60.654 6.739  0.717  0.750  PRO 1 HD2  polymer 1 1 28 ? ? ? 
PRD_000404 H8  H8  H 0 1 N N N 25.059 67.025 60.302 7.044  0.393  -0.984 PRO 1 HD3  polymer 1 1 29 ? ? ? 
PRD_000404 H9  H9  H 0 1 N N N 23.106 62.164 58.719 1.660  0.585  1.463  LEU 2 H    polymer 1 1 30 ? ? ? 
PRD_000404 H10 H10 H 0 1 N N N 25.822 60.978 59.219 0.312  -0.505 -0.898 LEU 2 HA   polymer 1 1 31 ? ? ? 
PRD_000404 H11 H11 H 0 1 N N N 23.221 59.584 58.333 0.943  -2.491 0.517  LEU 2 HB2  polymer 1 1 32 ? ? ? 
PRD_000404 H12 H12 H 0 1 N N N 24.760 58.804 58.833 -0.009 -1.792 1.849  LEU 2 HB3  polymer 1 1 33 ? ? ? 
PRD_000404 H13 H13 H 0 1 N N N 23.456 60.820 60.660 -2.013 -1.765 0.320  LEU 2 HG   polymer 1 1 34 ? ? ? 
PRD_000404 H14 H14 H 0 0 N N N 22.190 59.093 61.854 -1.913 -3.047 -1.770 LEU 2 HD11 polymer 1 1 35 ? ? ? 
PRD_000404 H15 H15 H 0 0 N N N 21.583 59.341 60.181 -0.689 -1.755 -1.809 LEU 2 HD12 polymer 1 1 36 ? ? ? 
PRD_000404 H16 H16 H 0 0 N N N 22.595 57.908 60.567 -0.200 -3.435 -1.480 LEU 2 HD13 polymer 1 1 37 ? ? ? 
PRD_000404 H17 H17 H 0 0 N N N 24.572 59.421 62.363 -1.635 -3.618 1.924  LEU 2 HD21 polymer 1 1 38 ? ? ? 
PRD_000404 H18 H18 H 0 0 N N N 25.152 58.337 61.053 -2.400 -4.212 0.431  LEU 2 HD22 polymer 1 1 39 ? ? ? 
PRD_000404 H19 H19 H 0 0 N N N 25.690 60.051 61.105 -0.661 -4.475 0.705  LEU 2 HD23 polymer 1 1 40 ? ? ? 
PRD_000404 H20 H20 H 0 1 N N N 27.075 61.154 57.451 -2.222 -0.366 -0.489 GLY 3 H    polymer 1 1 41 ? ? ? 
PRD_000404 H21 H21 H 0 1 N N N 26.040 62.092 54.901 -3.228 1.268  1.583  GLY 3 HA2  polymer 1 1 42 ? ? ? 
PRD_000404 H22 H22 H 0 1 N N N 27.722 61.562 55.242 -2.749 2.315  0.226  GLY 3 HA3  polymer 1 1 43 ? ? ? 
PRD_000404 H23 H23 H 0 1 N N N 25.501 60.722 53.101 -5.415 2.479  0.578  HOA 4 HN1  polymer 1 1 44 ? ? ? 
PRD_000404 H24 H24 H 0 1 N N N 25.755 57.966 53.731 -7.383 1.989  -0.495 HOA 4 HO   polymer 1 1 45 ? ? ? 
# 
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_000404 N1  C1  SING N N 1  
PRD_000404 N1  C5  SING N N 2  
PRD_000404 N1  H1  SING N N 3  
PRD_000404 C1  C2  SING N N 4  
PRD_000404 C1  C3  SING N N 5  
PRD_000404 C1  H2  SING N N 6  
PRD_000404 C2  O1  DOUB N N 7  
PRD_000404 C3  C4  SING N N 8  
PRD_000404 C3  H3  SING N N 9  
PRD_000404 C3  H4  SING N N 10 
PRD_000404 C4  C5  SING N N 11 
PRD_000404 C4  H5  SING N N 12 
PRD_000404 C4  H6  SING N N 13 
PRD_000404 C5  H7  SING N N 14 
PRD_000404 C5  H8  SING N N 15 
PRD_000404 N2  C6  SING N N 16 
PRD_000404 N2  H9  SING N N 17 
PRD_000404 C6  C7  SING N N 18 
PRD_000404 C6  C8  SING N N 19 
PRD_000404 C6  H10 SING N N 20 
PRD_000404 C7  O2  DOUB N N 21 
PRD_000404 C8  C9  SING N N 22 
PRD_000404 C8  H11 SING N N 23 
PRD_000404 C8  H12 SING N N 24 
PRD_000404 C9  C10 SING N N 25 
PRD_000404 C9  C11 SING N N 26 
PRD_000404 C9  H13 SING N N 27 
PRD_000404 C10 H14 SING N N 28 
PRD_000404 C10 H15 SING N N 29 
PRD_000404 C10 H16 SING N N 30 
PRD_000404 C11 H17 SING N N 31 
PRD_000404 C11 H18 SING N N 32 
PRD_000404 C11 H19 SING N N 33 
PRD_000404 N3  C12 SING N N 34 
PRD_000404 N3  H20 SING N N 35 
PRD_000404 C12 C13 SING N N 36 
PRD_000404 C12 H21 SING N N 37 
PRD_000404 C12 H22 SING N N 38 
PRD_000404 C13 O3  DOUB N N 39 
PRD_000404 N4  O4  SING N N 40 
PRD_000404 N4  H23 SING N N 41 
PRD_000404 O4  H24 SING N N 42 
PRD_000404 C13 N4  SING N N 43 
PRD_000404 C2  N2  SING N N 44 
PRD_000404 C7  N3  SING N N 45 
# 
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_000404 SMILES           ACDLabs              12.01 "O=C(NC(C(=O)NCC(=O)NO)CC(C)C)C1NCCC1"                                                                                              
PRD_000404 InChI            InChI                1.03  "InChI=1S/C13H24N4O4/c1-8(2)6-10(12(19)15-7-11(18)17-21)16-13(20)9-4-3-5-14-9/h8-10,14,21H,3-7H2,1-2H3,(H,15,19)(H,16,20)(H,17,18)" 
PRD_000404 InChIKey         InChI                1.03  WFURCOXZZPMXOC-UHFFFAOYSA-N                                                                                                         
PRD_000404 SMILES_CANONICAL CACTVS               3.370 "CC(C)C[C@@H](NC(=O)[C@@H]1CCCN1)C(=O)NCC(=O)NO"                                                                                    
PRD_000404 SMILES           CACTVS               3.370 "CC(C)C[CH](NC(=O)[CH]1CCCN1)C(=O)NCC(=O)NO"                                                                                        
PRD_000404 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "CC(C)C[C@@H](C(=O)NCC(=O)NO)NC(=O)[C@@H]1CCCN1"                                                                                    
PRD_000404 SMILES           "OpenEye OEToolkits" 1.7.6 "CC(C)CC(C(=O)NCC(=O)NO)NC(=O)C1CCCN1"                                                                                              
# 
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_000404 "SYSTEMATIC NAME" ACDLabs              12.01 L-prolyl-L-leucyl-N-hydroxyglycinamide                                                                                           
PRD_000404 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "(2S)-N-[(2S)-4-methyl-1-[[2-(oxidanylamino)-2-oxidanylidene-ethyl]amino]-1-oxidanylidene-pentan-2-yl]pyrrolidine-2-carboxamide" 
# 
