data_DIR
# 
_chem_comp.id                                    DIR 
_chem_comp.name                                  "3-{[(E)-AMINO(HYDROXYIMINO)METHYL]AMINO}ALANINE" 
_chem_comp.type                                  "L-PEPTIDE LINKING" 
_chem_comp.pdbx_type                             ATOMP 
_chem_comp.formula                               "C4 H10 N4 O3" 
_chem_comp.mon_nstd_parent_comp_id               ARG 
_chem_comp.pdbx_synonyms                         "DINOR-N(OMEGA)-HYDROXY-L-ARGININE" 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2004-05-20 
_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                        162.147 
_chem_comp.one_letter_code                       R 
_chem_comp.three_letter_code                     DIR 
_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        1T4T 
_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 
DIR CA   CA   C 0 1 N N S -5.279 47.676 10.213 1.560  0.483  0.463  CA   DIR 1  
DIR CB   CB   C 0 1 N N N -4.395 46.526 9.657  0.340  -0.322 0.008  CB   DIR 2  
DIR N    N    N 0 1 N N N -5.230 48.624 9.065  1.513  1.823  -0.136 N    DIR 3  
DIR C    C    C 0 1 N N N -4.522 48.472 11.319 2.818  -0.220 0.024  C    DIR 4  
DIR NG   NG   N 0 1 N N N -4.476 45.310 10.484 -0.882 0.420  0.330  NG   DIR 5  
DIR CD   CD   C 0 1 N N N -3.639 44.222 10.246 -2.115 -0.111 0.011  CD   DIR 6  
DIR OXT  OXT  O 0 1 N Y N -4.060 49.645 10.809 3.285  -1.263 0.729  OXT  DIR 7  
DIR O    O    O 0 1 N N N -4.266 48.165 12.455 3.407  0.154  -0.962 O    DIR 8  
DIR NH1  NH1  N 0 1 N N N -2.659 44.159 9.382  -3.200 0.547  0.296  NH1  DIR 9  
DIR NH2  NH2  N 0 1 N N N -3.929 43.140 11.037 -2.197 -1.341 -0.609 NH2  DIR 10 
DIR OH1  OH1  O 0 1 N N N -1.930 43.055 9.300  -4.465 0.002  -0.030 OH1  DIR 11 
DIR HA   HA   H 0 1 N N N -6.261 47.308 10.591 1.553  0.571  1.550  HA   DIR 12 
DIR HB2  1HB  H 0 1 N N N -4.642 46.306 8.592  0.394  -0.485 -1.068 HB2  DIR 13 
DIR HB3  2HB  H 0 1 N N N -3.337 46.856 9.529  0.328  -1.283 0.522  HB3  DIR 14 
DIR H    1HN  H 0 1 N N N -5.810 49.379 9.430  2.381  2.279  0.105  H    DIR 15 
DIR H2   2HN  H 0 1 N Y N -5.513 48.242 8.162  1.522  1.694  -1.137 H2   DIR 16 
DIR HG   HNG  H 0 1 N N N -5.440 44.977 10.464 -0.824 1.284  0.766  HG   DIR 17 
DIR HXT  HXT  H 0 1 N Y N -3.598 50.130 11.483 4.093  -1.714 0.447  HXT  DIR 18 
DIR HH21 1HH2 H 0 0 N N N -3.316 42.343 10.862 -3.064 -1.715 -0.833 HH21 DIR 19 
DIR HH22 2HH2 H 0 0 N N N -4.909 42.872 10.943 -1.388 -1.832 -0.822 HH22 DIR 20 
DIR HH1  HH1  H 0 1 N N N -1.218 43.009 8.672  -5.129 0.641  0.263  HH1  DIR 21 
# 
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 
DIR CA  CB   SING N N 1  
DIR CA  N    SING N N 2  
DIR CA  C    SING N N 3  
DIR CA  HA   SING N N 4  
DIR CB  NG   SING N N 5  
DIR CB  HB2  SING N N 6  
DIR CB  HB3  SING N N 7  
DIR N   H    SING N N 8  
DIR N   H2   SING N N 9  
DIR C   OXT  SING N N 10 
DIR C   O    DOUB N N 11 
DIR NG  CD   SING N N 12 
DIR NG  HG   SING N N 13 
DIR CD  NH1  DOUB N E 14 
DIR CD  NH2  SING N N 15 
DIR OXT HXT  SING N N 16 
DIR NH1 OH1  SING N N 17 
DIR NH2 HH21 SING N N 18 
DIR NH2 HH22 SING N N 19 
DIR OH1 HH1  SING N N 20 
# 
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 
DIR SMILES           ACDLabs              10.04 "O=C(O)C(N)CN\C(=N\O)N"                                                                                  
DIR InChI            InChI                1.02b "InChI=1/C4H10N4O3/c5-2(3(9)10)1-7-4(6)8-11/h2,11H,1,5H2,(H,9,10)(H3,6,7,8)/t2-/m0/s1/f/h7,9H,6H2/b8-4+" 
DIR InChIKey         InChI                1.02b RPHCSGPGZUWMRV-XEYIWOPKDJ                                                                                
DIR SMILES_CANONICAL CACTVS               3.341 "N[C@@H](CN\C(N)=N\O)C(O)=O"                                                                             
DIR SMILES           CACTVS               3.341 "N[CH](CNC(N)=NO)C(O)=O"                                                                                 
DIR SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "C([C@@H](C(=O)O)N)N/C(=N/O)/N"                                                                          
DIR SMILES           "OpenEye OEToolkits" 1.5.0 "C(C(C(=O)O)N)NC(=NO)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 
DIR "SYSTEMATIC NAME" ACDLabs              10.04 "3-(N''-hydroxycarbamimidamido)-L-alanine"                      
DIR "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 
;(2S)-2-amino-3-[(N'-hydroxycarbamimidoyl)amino]propanoic acid
;
# 
