data_ALG
# 
_chem_comp.id                                    ALG 
_chem_comp.name                                  "4-carbamimidamidobutanoic acid" 
_chem_comp.type                                  peptide-like 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C5 H11 N3 O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     1999-07-08 
_chem_comp.pdbx_modified_date                    2011-06-04 
_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                        145.160 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     ALG 
_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        1HDT 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  EBI 
# 
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 
ALG C    C    C 0 1 N N N 14.538 38.080 6.229  -3.087 -0.046 0.002  C    ALG 1  
ALG O    O    O 0 1 N N N 13.582 38.871 6.068  -3.085 -1.255 0.001  O    ALG 2  
ALG CA   CA   C 0 1 N N N 15.306 38.006 7.555  -1.784 0.710  0.002  CA   ALG 3  
ALG CB   CB   C 0 1 N N N 14.460 37.985 8.812  -0.619 -0.283 0.001  CB   ALG 4  
ALG CD   CD   C 0 1 N N N 13.569 36.784 8.963  0.705  0.485  0.001  CD   ALG 5  
ALG NE   NE   N 0 1 N N N 12.377 36.962 8.150  1.820  -0.465 -0.000 NE   ALG 6  
ALG CZ   CZ   C 0 1 N N N 11.139 36.978 8.592  3.115  -0.004 -0.000 CZ   ALG 7  
ALG NH1  NH1  N 0 1 N N N 10.840 36.807 9.879  3.351  1.277  0.000  NH1  ALG 8  
ALG NH2  NH2  N 0 1 N N N 10.195 37.223 7.724  4.162  -0.896 -0.001 NH2  ALG 9  
ALG OXT  O2   O 0 1 N Y N 14.925 37.223 5.151  -4.251 0.623  -0.003 OXT  ALG 10 
ALG HA1  HA1  H 0 1 N N N 15.896 37.078 7.541  -1.727 1.337  -0.888 HA1  ALG 11 
ALG HA2  HA2  H 0 1 N Y N 15.953 38.894 7.610  -1.727 1.336  0.892  HA2  ALG 12 
ALG HB1  HB1  H 0 1 N N N 15.144 38.003 9.674  -0.675 -0.910 0.890  HB1  ALG 13 
ALG HB2  HB2  H 0 1 N N N 13.816 38.877 8.795  -0.676 -0.909 -0.890 HB2  ALG 14 
ALG HD1  HD1  H 0 1 N N N 14.108 35.883 8.633  0.761  1.112  -0.889 HD1  ALG 15 
ALG HD2  HD2  H 0 1 N N N 13.280 36.672 10.018 0.762  1.111  0.891  HD2  ALG 16 
ALG HNE  HNE  H 0 1 N N N 12.511 37.083 7.166  1.644  -1.419 -0.001 HNE  ALG 17 
ALG HH1  HH1  H 0 1 N N N 9.858  36.891 10.050 4.265  1.602  0.000  HH1  ALG 18 
ALG HH21 HH21 H 0 0 N N N 9.243  37.283 8.024  3.986  -1.850 -0.002 HH21 ALG 19 
ALG HH22 HH22 H 0 0 N N N 10.424 37.351 6.759  5.076  -0.571 -0.001 HH22 ALG 20 
ALG HXT  HXT  H 0 1 N Y N 14.362 37.381 4.402  -5.061 0.094  -0.007 HXT  ALG 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 
ALG C   O    DOUB N N 1  
ALG C   CA   SING N N 2  
ALG C   OXT  SING N N 3  
ALG CA  CB   SING N N 4  
ALG CA  HA1  SING N N 5  
ALG CA  HA2  SING N N 6  
ALG CB  CD   SING N N 7  
ALG CB  HB1  SING N N 8  
ALG CB  HB2  SING N N 9  
ALG CD  NE   SING N N 10 
ALG CD  HD1  SING N N 11 
ALG CD  HD2  SING N N 12 
ALG NE  CZ   SING N N 13 
ALG NE  HNE  SING N N 14 
ALG CZ  NH1  DOUB N N 15 
ALG CZ  NH2  SING N N 16 
ALG NH1 HH1  SING N N 17 
ALG NH2 HH21 SING N N 18 
ALG NH2 HH22 SING N N 19 
ALG OXT HXT  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 
ALG SMILES           ACDLabs              12.01 "O=C(O)CCCNC(=[N@H])N"                                               
ALG SMILES_CANONICAL CACTVS               3.370 "NC(=N)NCCCC(O)=O"                                                   
ALG SMILES           CACTVS               3.370 "NC(=N)NCCCC(O)=O"                                                   
ALG SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "[H]/N=C(\N)/NCCCC(=O)O"                                             
ALG SMILES           "OpenEye OEToolkits" 1.7.0 "C(CC(=O)O)CNC(=N)N"                                                 
ALG InChI            InChI                1.03  "InChI=1S/C5H11N3O2/c6-5(7)8-3-1-2-4(9)10/h1-3H2,(H,9,10)(H4,6,7,8)" 
ALG InChIKey         InChI                1.03  TUHVEAJXIMEOSA-UHFFFAOYSA-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 
ALG "SYSTEMATIC NAME" ACDLabs              12.01 "4-carbamimidamidobutanoic acid" 
ALG "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.0 "4-carbamimidamidobutanoic acid" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
ALG "Create component"   1999-07-08 EBI  
ALG "Other modification" 2011-02-15 RCSB 
ALG "Modify descriptor"  2011-06-04 RCSB 
#