data_ALG
# 
_chem_comp.id                                    ALG 
_chem_comp.name                                  "GUANIDINOBUTYRYL GROUP" 
_chem_comp.type                                  "L-PEPTIDE LINKING" 
_chem_comp.pdbx_type                             ATOMP 
_chem_comp.formula                               "C5 H11 N3 O" 
_chem_comp.mon_nstd_parent_comp_id               ARG 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     1999-07-08 
_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                        129.160 
_chem_comp.one_letter_code                       R 
_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        ? 
_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  3.496  -0.237 0.296  C    ALG 1  
ALG O    O    O 0 1 N N N 13.582 38.871 6.068  4.369  -0.029 -0.512 O    ALG 2  
ALG CA   CA   C 0 1 N N N 15.306 38.006 7.555  2.206  0.539  0.228  CA   ALG 3  
ALG CB   CB   C 0 1 N N N 14.460 37.985 8.812  1.028  -0.435 0.156  CB   ALG 4  
ALG CD   CD   C 0 1 N N N 13.569 36.784 8.963  -0.282 0.353  0.087  CD   ALG 5  
ALG NE   NE   N 0 1 N N N 12.377 36.962 8.150  -1.410 -0.580 0.017  NE   ALG 6  
ALG CZ   CZ   C 0 1 N N N 11.139 36.978 8.592  -2.696 -0.099 -0.052 CZ   ALG 7  
ALG NH1  NH1  N 0 1 N N N 10.840 36.807 9.879  -3.699 -0.929 -0.114 NH1  ALG 8  
ALG NH2  NH2  N 0 1 N N N 10.195 37.223 7.724  -2.924 1.257  -0.057 NH2  ALG 9  
ALG H1   H1   H 0 1 N N N 14.688 37.507 5.298  3.639  -0.980 1.067  H1   ALG 10 
ALG HA1  1HA  H 0 1 N N N 15.992 37.127 7.546  2.209  1.172  -0.659 HA1  ALG 11 
ALG HA2  2HA  H 0 1 N N N 16.046 38.838 7.610  2.109  1.161  1.118  HA2  ALG 12 
ALG HB1  1HB  H 0 1 N N N 15.107 38.097 9.712  1.025  -1.068 1.043  HB1  ALG 13 
ALG HB2  2HB  H 0 1 N N N 13.858 38.920 8.885  1.125  -1.057 -0.734 HB2  ALG 14 
ALG HD1  1HD  H 0 1 N N N 14.100 35.832 8.729  -0.279 0.986  -0.801 HD1  ALG 15 
ALG HD2  2HD  H 0 1 N N N 13.324 36.571 10.029 -0.379 0.975  0.977  HD2  ALG 16 
ALG HNE  HNE  H 0 1 N N N 12.414 36.248 7.422  -1.249 -1.536 0.020  HNE  ALG 17 
ALG HH1  HH1  H 0 1 N N N 10.612 36.939 8.893  -4.607 -0.590 -0.163 HH1  ALG 18 
ALG HH21 1HH2 H 0 0 N N N 9.234  37.235 8.066  -2.177 1.874  -0.011 HH21 ALG 19 
ALG HH22 2HH2 H 0 0 N N N 10.268 36.563 6.949  -3.831 1.596  -0.110 HH22 ALG 20 
# 
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   H1   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 
# 
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              10.04 "O=CCCCNC(=[N@H])N"                                                          
ALG InChI            InChI                1.02b "InChI=1/C5H11N3O/c6-5(7)8-3-1-2-4-9/h4H,1-3H2,(H4,6,7,8)/f/h6,8H,7H2/b6-5+" 
ALG InChIKey         InChI                1.02b VCOFTLCIPLEZKE-AAJMIFNQDQ                                                    
ALG SMILES_CANONICAL CACTVS               3.341 "NC(=N)NCCCC=O"                                                              
ALG SMILES           CACTVS               3.341 "NC(=N)NCCCC=O"                                                              
ALG SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "[H]/N=C(\N)/NCCCC=O"                                                        
ALG SMILES           "OpenEye OEToolkits" 1.5.0 "[H]N=C(N)NCCCC=O"                                                           
# 
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              10.04 "1-(4-oxobutyl)guanidine" 
ALG "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "1-(4-oxobutyl)guanidine" 
# 
