data_3GA
# 
_chem_comp.id                                    3GA 
_chem_comp.name                                  "(3S)-3-[(2S)-2-amino-3-oxopropyl]piperidine-1-carboximidamide" 
_chem_comp.type                                  "L-peptide linking" 
_chem_comp.pdbx_type                             ATOMP 
_chem_comp.formula                               "C9 H18 N4 O" 
_chem_comp.mon_nstd_parent_comp_id               ALA 
_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                        198.265 
_chem_comp.one_letter_code                       A 
_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        Corina 
_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                  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 
3GA C2   C2   C 0 1 N N N 12.345 -14.411 22.129 -1.915 2.236  -0.318 C2   3GA 1  
3GA C3   C3   C 0 1 N N N 12.694 -13.855 23.541 -2.548 1.127  0.529  C3   3GA 2  
3GA N    N    N 0 1 N N N 15.981 -11.661 20.540 1.991  -1.299 0.291  N    3GA 3  
3GA CA   CA   C 0 1 N N S 14.779 -11.525 19.656 2.464  -0.162 -0.509 CA   3GA 4  
3GA C    C    C 0 1 N N N 14.902 -10.901 18.260 3.953  -0.007 -0.333 C    3GA 5  
3GA O    O    O 0 1 N N N 15.891 -11.053 17.518 4.557  -0.767 0.386  O    3GA 6  
3GA CB   CB   C 0 1 N N N 13.536 -11.001 20.413 1.760  1.115  -0.046 CB   3GA 7  
3GA CZ   CZ   C 0 1 N N N 11.163 -12.068 24.723 -2.453 -1.268 -0.072 CZ   3GA 8  
3GA NE   NE   N 0 1 N N N 12.164 -12.448 23.740 -1.801 -0.119 0.310  NE   3GA 9  
3GA C1   C1   C 0 1 N N N 12.524 -13.306 21.025 -0.422 2.332  0.007  C1   3GA 10 
3GA CG   CG   C 0 1 N N S 13.293 -12.050 21.523 0.263  1.008  -0.340 CG   3GA 11 
3GA CD   CD   C 0 1 N N N 12.827 -11.425 22.856 -0.345 -0.115 0.506  CD   3GA 12 
3GA NH1  NH1  N 0 1 N N N 10.465 -12.997 25.301 -1.770 -2.338 -0.367 NH1  3GA 13 
3GA NH2  NH2  N 0 1 N N N 10.914 -10.808 24.930 -3.826 -1.288 -0.144 NH2  3GA 14 
3GA H21  H21  H 0 1 N N N 13.014 -15.254 21.902 -2.043 2.005  -1.375 H21  3GA 15 
3GA H22  H22  H 0 1 N N N 11.299 -14.750 22.128 -2.398 3.187  -0.092 H22  3GA 16 
3GA H31  H31  H 0 1 N N N 12.244 -14.512 24.300 -2.501 1.400  1.583  H31  3GA 17 
3GA H32  H32  H 0 1 N N N 13.788 -13.839 23.653 -3.587 0.988  0.231  H32  3GA 18 
3GA H    H    H 0 1 N N N 15.713 -12.086 21.405 2.393  -2.164 -0.037 H    3GA 19 
3GA HA   HA   H 0 1 N N N 14.652 -12.583 19.382 2.239  -0.340 -1.561 HA   3GA 20 
3GA HB1  HB1  H 0 1 N N N 13.721 -10.005 20.841 1.911  1.245  1.026  HB1  3GA 21 
3GA HB2  HB2  H 0 1 N N N 12.667 -10.921 19.744 2.175  1.972  -0.578 HB2  3GA 22 
3GA H11  H11  H 0 1 N N N 13.089 -13.745 20.190 0.025  3.136  -0.576 H11  3GA 23 
3GA H12  H12  H 0 1 N N N 11.524 -12.987 20.695 -0.295 2.539  1.070  H12  3GA 24 
3GA HG   HG   H 0 1 N N N 14.273 -12.472 21.791 0.115  0.788  -1.398 HG   3GA 25 
3GA HD1  HD1  H 0 1 N N N 12.107 -10.622 22.639 -0.119 0.057  1.558  HD1  3GA 26 
3GA HD2  HD2  H 0 1 N N N 13.702 -11.015 23.381 0.068  -1.074 0.193  HD2  3GA 27 
3GA HN11 HN11 H 0 0 N N N 9.753  -12.618 25.892 -2.230 -3.148 -0.637 HN11 3GA 28 
3GA H2   H2   H 0 1 N Y N 16.666 -12.231 20.086 2.188  -1.158 1.271  H2   3GA 29 
3GA HN21 HN21 H 0 0 N N N 10.172 -10.539 25.545 -4.332 -0.474 0.006  HN21 3GA 30 
3GA HN22 HN22 H 0 0 N N N 11.464 -10.108 24.474 -4.289 -2.117 -0.343 HN22 3GA 31 
3GA H3   H3   H 0 1 N N N 14.084 -10.295 17.900 4.479  0.782  -0.849 H3   3GA 32 
# 
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   H    SING N N 9  
3GA N   H2   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   H3   SING N N 15 
3GA CB  CG   SING N N 16 
3GA CB  HB1  SING N N 17 
3GA CB  HB2  SING N N 18 
3GA CZ  NE   SING N N 19 
3GA CZ  NH1  DOUB N N 20 
3GA CZ  NH2  SING N N 21 
3GA NE  CD   SING N N 22 
3GA C1  CG   SING N N 23 
3GA C1  H11  SING N N 24 
3GA C1  H12  SING N N 25 
3GA CG  CD   SING N N 26 
3GA CG  HG   SING N N 27 
3GA CD  HD1  SING N N 28 
3GA CD  HD2  SING N N 29 
3GA NH1 HN11 SING N N 30 
3GA NH2 HN21 SING N N 31 
3GA NH2 HN22 SING N N 32 
# 
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              12.01 "O=CC(N)CC1CCCN(C(=[N@H])N)C1"                                                                 
3GA SMILES_CANONICAL CACTVS               3.370 "N[C@@H](C[C@@H]1CCCN(C1)C(N)=N)C=O"                                                           
3GA SMILES           CACTVS               3.370 "N[CH](C[CH]1CCCN(C1)C(N)=N)C=O"                                                               
3GA SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "[H]/N=C(\N)/N1CCC[C@H](C1)C[C@@H](C=O)N"                                                      
3GA SMILES           "OpenEye OEToolkits" 1.7.0 "C1CC(CN(C1)C(=N)N)CC(C=O)N"                                                                   
3GA InChI            InChI                1.03  "InChI=1S/C9H18N4O/c10-8(6-14)4-7-2-1-3-13(5-7)9(11)12/h6-8H,1-5,10H2,(H3,11,12)/t7-,8-/m0/s1" 
3GA InChIKey         InChI                1.03  IRUHYIZUOLOUAT-YUMQZZPRSA-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              12.01 "(3S)-3-[(2S)-2-amino-3-oxopropyl]piperidine-1-carboximidamide"   
3GA "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.0 "(3S)-3-[(2S)-2-azanyl-3-oxo-propyl]piperidine-1-carboximidamide" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
3GA "Create component"  1999-07-08 RCSB 
3GA "Modify descriptor" 2011-06-04 RCSB 
# 
