data_3GA
# 
_chem_comp.id                                    3GA 
_chem_comp.name                                  3-PIPERIDYL-N-GUANIDINO-L-ALANINE 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C9 H18 N4 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                    2008-10-14 
_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                        214.265 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     3GA 
_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        1CA8 
_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 
3GA C2   C2   C 0 1 N N N 12.345 -14.411 22.129 -2.037 -0.679 1.467  C2   3GA 1  
3GA C3   C3   C 0 1 N N N 12.694 -13.855 23.541 -1.511 0.213  2.595  C3   3GA 2  
3GA N    N    N 0 1 N N N 15.981 -11.661 20.540 0.628  -1.710 -2.298 N    3GA 3  
3GA CA   CA   C 0 1 N N S 14.779 -11.525 19.656 -0.112 -0.450 -2.438 CA   3GA 4  
3GA C    C    C 0 1 N N N 14.902 -10.901 18.260 0.182  0.158  -3.785 C    3GA 5  
3GA O    O    O 0 1 N N N 15.891 -11.053 17.518 1.251  -0.032 -4.313 O    3GA 6  
3GA OXT  OXT  O 0 1 N Y N 15.195 -9.264  18.844 -0.743 0.913  -4.398 OXT  3GA 7  
3GA CB   CB   C 0 1 N N N 13.536 -11.001 20.413 0.317  0.519  -1.335 CB   3GA 8  
3GA CZ   CZ   C 0 1 N N N 11.163 -12.068 24.723 0.800  0.094  3.462  CZ   3GA 9  
3GA NE   NE   N 0 1 N N N 12.164 -12.448 23.740 -0.060 0.380  2.429  NE   3GA 10 
3GA C1   C1   C 0 1 N N N 12.524 -13.306 21.025 -1.623 -0.087 0.118  C1   3GA 11 
3GA CG   CG   C 0 1 N N S 13.293 -12.050 21.523 -0.096 -0.042 0.026  CG   3GA 12 
3GA CD   CD   C 0 1 N N N 12.827 -11.425 22.856 0.452  0.857  1.138  CD   3GA 13 
3GA NH1  NH1  N 0 1 N N N 10.465 -12.997 25.301 2.088  0.140  3.269  NH1  3GA 14 
3GA NH2  NH2  N 0 1 N N N 10.914 -10.808 24.930 0.302  -0.238 4.699  NH2  3GA 15 
3GA H21  1H2  H 0 1 N N N 12.934 -15.327 21.891 -3.124 -0.732 1.523  H21  3GA 16 
3GA H22  2H2  H 0 1 N N N 11.322 -14.854 22.103 -1.617 -1.680 1.569  H22  3GA 17 
3GA H31  1H3  H 0 1 N N N 12.338 -14.540 24.345 -1.998 1.187  2.548  H31  3GA 18 
3GA H32  2H3  H 0 1 N N N 13.790 -13.907 23.738 -1.717 -0.254 3.558  H32  3GA 19 
3GA HN1A 1HN  H 0 0 N N N 15.899 -12.075 21.468 1.604  -1.489 -2.427 HN1A 3GA 20 
3GA HN2  2HN  H 0 1 N N N 16.410 -10.740 20.638 0.521  -2.004 -1.338 HN2  3GA 21 
3GA HA   HA   H 0 1 N N N 14.649 -12.597 19.378 -1.181 -0.645 -2.354 HA   3GA 22 
3GA HXT  HXT  H 0 1 N N N 15.271 -8.877  17.979 -0.554 1.303  -5.262 HXT  3GA 23 
3GA HB1  1HB  H 0 1 N N N 13.637 -9.955  20.787 1.399  0.645  -1.363 HB1  3GA 24 
3GA HB2  2HB  H 0 1 N N N 12.650 -10.813 19.761 -0.165 1.484  -1.492 HB2  3GA 25 
3GA H11  1H1  H 0 1 N N N 13.009 -13.731 20.116 -2.022 0.922  0.027  H11  3GA 26 
3GA H12  2H1  H 0 1 N N N 11.538 -13.018 20.591 -2.017 -0.707 -0.686 H12  3GA 27 
3GA HG   HG   H 0 1 N N N 14.286 -12.477 21.794 0.305  -1.048 0.141  HG   3GA 28 
3GA HD1  1HD  H 0 1 N N N 12.166 -10.543 22.685 1.541  0.815  1.139  HD1  3GA 29 
3GA HD2  2HD  H 0 1 N N N 13.665 -10.912 23.382 0.125  1.884  0.971  HD2  3GA 30 
3GA HN1  HN1  H 0 1 N N N 9.558  -12.887 24.846 2.695  -0.061 3.997  HN1  3GA 31 
3GA HN21 1HN2 H 0 0 N N N 10.211 -10.541 25.619 0.907  -0.373 5.445  HN21 3GA 32 
3GA HN22 2HN2 H 0 0 N N N 10.676 -10.372 24.038 -0.654 -0.339 4.826  HN22 3GA 33 
# 
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 
3GA C2  C3   SING N N 1  
3GA C2  C1   SING N N 2  
3GA C2  H21  SING N N 3  
3GA C2  H22  SING N N 4  
3GA C3  NE   SING N N 5  
3GA C3  H31  SING N N 6  
3GA C3  H32  SING N N 7  
3GA N   CA   SING N N 8  
3GA N   HN1A SING N N 9  
3GA N   HN2  SING N N 10 
3GA CA  C    SING N N 11 
3GA CA  CB   SING N N 12 
3GA CA  HA   SING N N 13 
3GA C   O    DOUB N N 14 
3GA C   OXT  SING N N 15 
3GA OXT HXT  SING N N 16 
3GA CB  CG   SING N N 17 
3GA CB  HB1  SING N N 18 
3GA CB  HB2  SING N N 19 
3GA CZ  NE   SING N N 20 
3GA CZ  NH1  DOUB N N 21 
3GA CZ  NH2  SING N N 22 
3GA NE  CD   SING N N 23 
3GA C1  CG   SING N N 24 
3GA C1  H11  SING N N 25 
3GA C1  H12  SING N N 26 
3GA CG  CD   SING N N 27 
3GA CG  HG   SING N N 28 
3GA CD  HD1  SING N N 29 
3GA CD  HD2  SING N N 30 
3GA NH1 HN1  SING N N 31 
3GA NH2 HN21 SING N N 32 
3GA NH2 HN22 SING N N 33 
# 
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 
3GA SMILES           ACDLabs              10.04 O=C(O)C(N)CC1CCCN(C(=[N@H])N)C1                                                                                         
3GA InChI            InChI                1.02b InChI=1/C9H18N4O2/c10-7(8(14)15)4-6-2-1-3-13(5-6)9(11)12/h6-7H,1-5,10H2,(H3,11,12)(H,14,15)/t6-,7-/m0/s1/f/h11,14H,12H2 
3GA InChIKey         InChI                1.02b UOLLMTQKHMQZNJ-PPRCOLKMDB                                                                                               
3GA SMILES_CANONICAL CACTVS               3.341 N[C@@H](C[C@@H]1CCCN(C1)C(N)=N)C(O)=O                                                                                   
3GA SMILES           CACTVS               3.341 N[CH](C[CH]1CCCN(C1)C(N)=N)C(O)=O                                                                                       
3GA SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 C1C[C@H](CN(C1)C(=N)N)C[C@@H](C(=O)O)N                                                                                  
3GA SMILES           "OpenEye OEToolkits" 1.5.0 C1CC(CN(C1)C(=N)N)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 
3GA "SYSTEMATIC NAME" ACDLabs              10.04 3-[(3S)-1-carbamimidoylpiperidin-3-yl]-L-alanine                    
3GA "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2S)-2-amino-3-[(3S)-1-carbamimidoylpiperidin-3-yl]propanoic acid" 
# 
