data_AZK
# 
_chem_comp.id                                    AZK 
_chem_comp.name                                  "(S)-2-AMINO-6-AZIDOHEXANOIC ACID" 
_chem_comp.type                                  "L-PEPTIDE LINKING" 
_chem_comp.pdbx_type                             ATOMP 
_chem_comp.formula                               "C6 H14 N4 O" 
_chem_comp.mon_nstd_parent_comp_id               LYS 
_chem_comp.pdbx_synonyms                         EPSILON-AZIDO-LYSINE 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2005-08-04 
_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                        158.202 
_chem_comp.one_letter_code                       K 
_chem_comp.three_letter_code                     AZK 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   N 
_chem_comp.pdbx_ideal_coordinates_details        ? 
_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 
AZK N   N   N 0  1 N N N 23.399 -8.039 4.906 2.846  1.437  0.117  N   AZK 1  
AZK CA  CA  C 0  1 N N S 23.199 -7.794 3.487 2.592  -0.002 0.267  CA  AZK 2  
AZK CB  CB  C 0  1 N N N 24.503 -7.776 2.723 1.297  -0.370 -0.460 CB  AZK 3  
AZK CG  CG  C 0  1 N N N 25.483 -6.717 3.191 0.115  0.323  0.220  CG  AZK 4  
AZK CD  CD  C 0  1 N N N 26.818 -7.059 2.551 -1.179 -0.046 -0.507 CD  AZK 5  
AZK CE  CE  C 0  1 N N N 27.424 -5.860 1.839 -2.362 0.647  0.173  CE  AZK 6  
AZK NZ  NZ  N 0  1 N N N 27.976 -5.039 2.883 -3.601 0.294  -0.523 NZ  AZK 7  
AZK NZ2 NZ2 N 1  1 N N N 28.627 -5.655 3.688 -4.427 -0.231 0.030  NZ2 AZK 8  
AZK NZ3 NZ3 N -1 1 N N N 29.226 -6.268 4.415 -5.253 -0.756 0.583  NZ3 AZK 9  
AZK C   C   C 0  1 N N N 22.290 -8.795 2.818 3.757  -0.791 -0.334 C   AZK 10 
AZK O   O   O 0  1 N N N 21.458 -8.408 2.008 4.944  -0.535 0.420  O   AZK 11 
AZK H   1HN H 0  1 N N N 24.254 -7.611 5.201 2.927  1.615  -0.873 H   AZK 12 
AZK H2  2HN H 0  1 N Y N 23.445 -9.024 5.071 2.013  1.913  0.430  H2  AZK 13 
AZK HA  HA  H 0  1 N N N 22.719 -6.805 3.454 2.496  -0.245 1.326  HA  AZK 14 
AZK HB2 1HB H 0  1 N N N 24.256 -7.542 1.677 1.360  -0.046 -1.499 HB2 AZK 15 
AZK HB3 2HB H 0  1 N N N 24.982 -8.759 2.847 1.155  -1.450 -0.424 HB3 AZK 16 
AZK HG2 1HG H 0  1 N N N 25.559 -6.702 4.288 0.053  -0.001 1.259  HG2 AZK 17 
AZK HG3 2HG H 0  1 N N N 25.149 -5.717 2.877 0.257  1.403  0.185  HG3 AZK 18 
AZK HD2 1HD H 0  1 N N N 26.650 -7.852 1.807 -1.117 0.278  -1.546 HD2 AZK 19 
AZK HD3 2HD H 0  1 N N N 27.512 -7.391 3.337 -1.322 -1.126 -0.471 HD3 AZK 20 
AZK HE2 1HE H 0  1 N N N 26.675 -5.316 1.244 -2.424 0.323  1.212  HE2 AZK 21 
AZK HE3 2HE H 0  1 N N N 28.206 -6.177 1.134 -2.220 1.727  0.138  HE3 AZK 22 
AZK HC1 1H  H 0  1 N N N 21.686 -9.197 3.645 3.529  -1.856 -0.302 HC1 AZK 23 
AZK HC2 2H  H 0  1 N N N 22.946 -9.492 2.276 3.910  -0.482 -1.368 HC2 AZK 24 
AZK HO  HO  H 0  1 N N N 20.618 -8.308 2.440 5.652  -1.050 0.009  HO  AZK 25 
# 
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 
AZK N   CA  SING N N 1  
AZK N   H   SING N N 2  
AZK N   H2  SING N N 3  
AZK CA  CB  SING N N 4  
AZK CA  C   SING N N 5  
AZK CA  HA  SING N N 6  
AZK CB  CG  SING N N 7  
AZK CB  HB2 SING N N 8  
AZK CB  HB3 SING N N 9  
AZK CG  CD  SING N N 10 
AZK CG  HG2 SING N N 11 
AZK CG  HG3 SING N N 12 
AZK CD  CE  SING N N 13 
AZK CD  HD2 SING N N 14 
AZK CD  HD3 SING N N 15 
AZK CE  NZ  SING N N 16 
AZK CE  HE2 SING N N 17 
AZK CE  HE3 SING N N 18 
AZK NZ  NZ2 DOUB N N 19 
AZK NZ2 NZ3 DOUB N N 20 
AZK C   O   SING N N 21 
AZK C   HC1 SING N N 22 
AZK C   HC2 SING N N 23 
AZK O   HO  SING N N 24 
# 
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 
AZK SMILES           ACDLabs              10.04 "[N-]=[N+]=N/CCCCC(N)CO"                                             
AZK InChI            InChI                1.02b "InChI=1/C6H14N4O/c7-6(5-11)3-1-2-4-9-10-8/h6,11H,1-5,7H2/t6-/m0/s1" 
AZK InChIKey         InChI                1.02b RZPRHTBHWVNFLM-LURJTMIEBG                                            
AZK SMILES_CANONICAL CACTVS               3.341 "N[C@H](CO)CCCCN=[N+]=[N-]"                                          
AZK SMILES           CACTVS               3.341 "N[CH](CO)CCCCN=[N+]=[N-]"                                           
AZK SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "C(CCN=[N+]=[N-])C[C@@H](CO)N"                                       
AZK SMILES           "OpenEye OEToolkits" 1.5.0 "C(CCN=[N+]=[N-])CC(CO)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 
AZK "SYSTEMATIC NAME" ACDLabs              10.04 "(2S)-2-amino-6-azidohexan-1-ol"  
AZK "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2S)-2-amino-6-azido-hexan-1-ol" 
# 
