data_DON
# 
_chem_comp.id                                    DON 
_chem_comp.name                                  6-DIAZENYL-5-OXO-L-NORLEUCINE 
_chem_comp.type                                  "L-PEPTIDE LINKING" 
_chem_comp.pdbx_type                             ATOMP 
_chem_comp.formula                               "C6 H11 N3 O3" 
_chem_comp.mon_nstd_parent_comp_id               LEU 
_chem_comp.pdbx_synonyms                         "(S)-2-AMINO-6-DIAZENYL-5-OXOHEXANOIC ACID" 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2007-02-08 
_chem_comp.pdbx_modified_date                    2009-01-07 
_chem_comp.pdbx_ambiguous_flag                   N 
_chem_comp.pdbx_release_status                   REL 
_chem_comp.pdbx_replaced_by                      ? 
_chem_comp.pdbx_replaces                         ? 
_chem_comp.formula_weight                        173.170 
_chem_comp.one_letter_code                       L 
_chem_comp.three_letter_code                     DON 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   N 
_chem_comp.pdbx_ideal_coordinates_details        "OpenEye/OEToolkits V1.4.2" 
_chem_comp.pdbx_ideal_coordinates_missing_flag   N 
_chem_comp.pdbx_model_coordinates_db_code        ? 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  RCSB 
# 
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_atom_id 
_chem_comp_atom.pdbx_component_comp_id 
_chem_comp_atom.pdbx_ordinal 
DON O    O    O 0 1 N N N 56.846 8.161  22.650 4.162  0.971  2.538 O    DON 1  
DON C    C    C 0 1 N N N 56.697 8.908  21.645 3.134  0.917  3.202 C    DON 2  
DON OXT  OXT  O 0 1 N Y N 56.788 8.517  20.453 2.919  1.710  4.284 OXT  DON 3  
DON CA   CA   C 0 1 N N S 56.387 10.422 21.938 1.957  0.004  2.913 CA   DON 4  
DON N    N    N 0 1 N N N 57.550 11.027 22.590 2.270  -0.703 1.668 N    DON 5  
DON CB   CB   C 0 1 N N N 56.036 11.303 20.712 1.755  -1.018 4.040 CB   DON 6  
DON C1E  C1E  C 0 1 N N N 55.097 12.500 21.045 0.565  -1.955 3.834 C1E  DON 7  
DON C1D  C1D  C 0 1 N N N 53.858 12.445 20.143 0.356  -2.918 4.988 C1D  DON 8  
DON O1J  O1J  O 0 1 N N N 53.739 11.491 19.382 1.067  -2.855 5.991 O1J  DON 9  
DON C1C  C1C  C 0 1 N N N 52.826 13.391 20.092 -0.746 -3.942 4.834 C1C  DON 10 
DON N1B  N1B  N 0 1 N N N 52.651 14.514 20.770 -0.786 -4.759 6.045 N1B  DON 11 
DON N1A  N1A  N 0 1 N N N 52.384 15.648 21.395 -1.682 -5.623 5.988 N1A  DON 12 
DON HXT  HOXT H 0 1 N Y N 56.983 7.587  20.438 3.644  2.333  4.502 HXT  DON 13 
DON HA   HA   H 0 1 N N N 55.484 10.399 22.566 1.052  0.595  2.738 HA   DON 14 
DON H    1HN  H 0 1 N N N 58.276 11.165 21.916 1.704  -0.515 0.872 H    DON 15 
DON H2   2HN  H 0 1 N Y N 57.290 11.908 22.985 2.891  -1.478 1.718 H2   DON 16 
DON HB2  1HB  H 0 1 N N N 56.974 11.709 20.305 2.657  -1.636 4.145 HB2  DON 17 
DON HB3  2HB  H 0 1 N N N 55.500 10.662 19.997 1.630  -0.489 4.994 HB3  DON 18 
DON H1E1 1H1E H 0 0 N N N 54.786 12.440 22.099 -0.359 -1.387 3.679 H1E1 DON 19 
DON H1E2 2H1E H 0 0 N N N 55.633 13.445 20.874 0.713  -2.551 2.926 H1E2 DON 20 
DON H1C1 1H1C H 0 0 N N N 52.860 13.736 19.048 -1.704 -3.433 4.700 H1C1 DON 21 
DON H1C2 2H1C H 0 0 N N N 52.045 12.792 20.584 -0.538 -4.579 3.971 H1C2 DON 22 
DON H1A1 1H1A H 0 0 N N N 52.317 15.479 22.378 -1.707 -6.194 6.840 H1A1 DON 23 
# 
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 
DON O   C    DOUB N N 1  
DON C   OXT  SING N N 2  
DON C   CA   SING N N 3  
DON OXT HXT  SING N N 4  
DON CA  N    SING N N 5  
DON CA  CB   SING N N 6  
DON CA  HA   SING N N 7  
DON N   H    SING N N 8  
DON N   H2   SING N N 9  
DON CB  C1E  SING N N 10 
DON CB  HB2  SING N N 11 
DON CB  HB3  SING N N 12 
DON C1E C1D  SING N N 13 
DON C1E H1E1 SING N N 14 
DON C1E H1E2 SING N N 15 
DON C1D O1J  DOUB N N 16 
DON C1D C1C  SING N N 17 
DON C1C N1B  SING N N 18 
DON C1C H1C1 SING N N 19 
DON C1C H1C2 SING N N 20 
DON N1B N1A  DOUB N N 21 
DON N1A H1A1 SING N N 22 
# 
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 
DON SMILES           ACDLabs              10.04 "O=C(O)C(N)CCC(=O)CN=[N@H]"                                                              
DON InChI            InChI                1.02b "InChI=1/C6H11N3O3/c7-5(6(11)12)2-1-4(10)3-9-8/h5,8H,1-3,7H2,(H,11,12)/t5-/m0/s1/f/h11H" 
DON InChIKey         InChI                1.02b CKRLZVNSTCQAJW-YKJHHVRMDG                                                                
DON SMILES_CANONICAL CACTVS               3.341 "N[C@@H](CCC(=O)CN=N)C(O)=O"                                                             
DON SMILES           CACTVS               3.341 "N[CH](CCC(=O)CN=N)C(O)=O"                                                               
DON SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "C(CC(=O)CN=N)[C@@H](C(=O)O)N"                                                           
DON SMILES           "OpenEye OEToolkits" 1.5.0 "C(CC(=O)CN=N)C(C(=O)O)N"                                                                
# 
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 
DON "SYSTEMATIC NAME" ACDLabs              10.04 6-diazenyl-5-oxo-L-norleucine                 
DON "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2S)-2-amino-6-diazenyl-5-oxo-hexanoic acid" 
# 
