data_6HN
# 
_chem_comp.id                                    6HN 
_chem_comp.name                                  6-nitro-L-norleucine 
_chem_comp.type                                  "L-PEPTIDE LINKING" 
_chem_comp.pdbx_type                             ATOMP 
_chem_comp.formula                               "C6 H12 N2 O4" 
_chem_comp.mon_nstd_parent_comp_id               LYS 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2008-11-11 
_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                        176.170 
_chem_comp.one_letter_code                       K 
_chem_comp.three_letter_code                     6HN 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   N 
_chem_comp.pdbx_ideal_coordinates_details        Corina 
_chem_comp.pdbx_ideal_coordinates_missing_flag   N 
_chem_comp.pdbx_model_coordinates_db_code        3F80 
_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 
6HN N1  N1  N 1  1 N N N 17.257 -15.834 41.280 3.917  0.118  -0.047 N1  6HN 1  
6HN N   N   N 0  1 N N N 22.301 -11.914 40.284 -2.372 -1.807 0.104  N   6HN 2  
6HN CA  CA  C 0  1 N N S 22.299 -12.309 41.719 -2.292 -0.384 0.462  CA  6HN 3  
6HN C   C   C 0  1 N N N 23.266 -13.488 41.949 -3.501 0.337  -0.075 C   6HN 4  
6HN OXT OXT O 0  1 N Y N 23.409 -13.972 43.106 -3.862 1.521  0.444  OXT 6HN 5  
6HN O   O   O 0  1 N N N 23.917 -13.968 40.980 -4.146 -0.150 -0.974 O   6HN 6  
6HN CB  CB  C 0  1 N N N 20.843 -12.643 42.146 -1.025 0.224  -0.142 CB  6HN 7  
6HN CG  CG  C 0  1 N N N 20.411 -14.058 41.755 0.206  -0.424 0.496  CG  6HN 8  
6HN CD  CD  C 0  1 N N N 18.980 -14.303 42.206 1.473  0.184  -0.107 CD  6HN 9  
6HN CE  CE  C 0  1 N N N 18.604 -15.731 41.818 2.704  -0.464 0.531  CE  6HN 10 
6HN O2  O2  O 0  1 N N N 16.547 -16.916 41.547 4.005  1.325  -0.192 O2  6HN 11 
6HN O1  O1  O -1 1 N N N 16.741 -14.886 40.507 4.840  -0.604 -0.379 O1  6HN 12 
6HN H   H   H 0  1 N Y N 22.301 -10.917 40.212 -3.166 -2.247 0.544  H   6HN 13 
6HN HN2 HN2 H 0  1 N N N 23.118 -12.280 39.839 -2.401 -1.926 -0.898 HN2 6HN 14 
6HN HA  HA  H 0  1 N N N 22.658 -11.480 42.346 -2.262 -0.284 1.547  HA  6HN 15 
6HN HB  HB  H 0  1 N N N 20.775 -12.552 43.240 -1.013 0.045  -1.217 HB  6HN 16 
6HN HBA HBA H 0  1 N N N 20.177 -11.939 41.625 -1.010 1.297  0.048  HBA 6HN 17 
6HN HG  HG  H 0  1 N N N 20.473 -14.169 40.662 0.194  -0.245 1.572  HG  6HN 18 
6HN HGA HGA H 0  1 N N N 21.075 -14.788 42.241 0.191  -1.497 0.306  HGA 6HN 19 
6HN HD  HD  H 0  1 N N N 18.902 -14.176 43.296 1.485  0.005  -1.183 HD  6HN 20 
6HN HDA HDA H 0  1 N N N 18.299 -13.584 41.726 1.487  1.257  0.083  HDA 6HN 21 
6HN HE  HE  H 0  1 N N N 18.667 -16.362 42.717 2.689  -1.537 0.341  HE  6HN 22 
6HN HEA HEA H 0  1 N N N 19.302 -16.057 41.032 2.692  -0.285 1.606  HEA 6HN 23 
6HN HXT HXT H 0  1 N Y N 24.037 -14.685 43.076 -4.644 1.946  0.066  HXT 6HN 24 
# 
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 
6HN N1  CE  SING N N 1  
6HN N1  O2  DOUB N N 2  
6HN N1  O1  SING N N 3  
6HN N   CA  SING N N 4  
6HN N   H   SING N N 5  
6HN N   HN2 SING N N 6  
6HN CA  C   SING N N 7  
6HN CA  CB  SING N N 8  
6HN CA  HA  SING N N 9  
6HN C   OXT SING N N 10 
6HN C   O   DOUB N N 11 
6HN CB  CG  SING N N 12 
6HN CB  HB  SING N N 13 
6HN CB  HBA SING N N 14 
6HN CG  CD  SING N N 15 
6HN CG  HG  SING N N 16 
6HN CG  HGA SING N N 17 
6HN CD  CE  SING N N 18 
6HN CD  HD  SING N N 19 
6HN CD  HDA SING N N 20 
6HN CE  HE  SING N N 21 
6HN CE  HEA SING N N 22 
6HN OXT HXT SING N N 23 
# 
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 
6HN SMILES           ACDLabs              10.04 "[O-][N+](=O)CCCCC(N)C(=O)O"                                                         
6HN InChI            InChI                1.02b "InChI=1/C6H12N2O4/c7-5(6(9)10)3-1-2-4-8(11)12/h5H,1-4,7H2,(H,9,10)/t5-/m0/s1/f/h9H" 
6HN InChIKey         InChI                1.02b LMSAJWJHQUHKSX-RJFJIGAVDJ                                                            
6HN SMILES_CANONICAL CACTVS               3.341 "N[C@@H](CCCC[N+]([O-])=O)C(O)=O"                                                    
6HN SMILES           CACTVS               3.341 "N[CH](CCCC[N+]([O-])=O)C(O)=O"                                                      
6HN SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "C(CC[N+](=O)[O-])C[C@@H](C(=O)O)N"                                                  
6HN SMILES           "OpenEye OEToolkits" 1.5.0 "C(CC[N+](=O)[O-])CC(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 
6HN "SYSTEMATIC NAME" ACDLabs              10.04 6-nitro-L-norleucine                 
6HN "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2S)-2-amino-6-nitro-hexanoic acid" 
# 
