data_AGT
# 
_chem_comp.id                                    AGT 
_chem_comp.name                                  "S-{(S)-AMINO[(4-AMINOBUTYL)AMINO]METHYL}-L-CYSTEINE" 
_chem_comp.type                                  "L-PEPTIDE LINKING" 
_chem_comp.pdbx_type                             ATOMP 
_chem_comp.formula                               "C8 H20 N4 O2 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2006-08-17 
_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                        236.335 
_chem_comp.one_letter_code                       X 
_chem_comp.three_letter_code                     AGT 
_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        2JER 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBJ 
# 
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 
AGT O    O    O 0 1 N N N 24.295 -3.567 64.540 0.026  -7.799 -0.232 O    AGT 1  
AGT C    C    C 0 1 N N N 23.569 -2.965 65.314 -0.310 -6.640 -0.019 C    AGT 2  
AGT CA   CA   C 0 1 N N S 23.406 -1.438 65.243 0.414  -5.716 0.946  CA   AGT 3  
AGT N    N    N 0 1 N N N 22.407 -0.934 66.186 1.452  -6.403 1.673  N    AGT 4  
AGT CB   CB   C 0 1 N N N 24.759 -0.971 65.658 0.937  -4.451 0.260  CB   AGT 5  
AGT SG   SG   S 0 1 N N N 25.749 -1.150 64.155 2.107  -4.780 -1.083 SG   AGT 6  
AGT CZ   CZ   C 0 1 N N S 26.142 0.567  64.542 2.461  -3.054 -1.601 CZ   AGT 7  
AGT NH2  NH2  N 0 1 N N N 25.182 0.952  65.668 3.463  -3.069 -2.665 NH2  AGT 8  
AGT NE   NE   N 0 1 N N N 27.542 0.562  64.953 1.235  -2.388 -2.044 NE   AGT 9  
AGT CD   CD   C 0 1 N N N 28.341 -0.434 64.213 1.452  -1.000 -2.427 CD   AGT 10 
AGT CG   CG   C 0 1 N N N 29.767 0.027  64.457 0.150  -0.318 -2.829 CG   AGT 11 
AGT CK   CK   C 0 1 N N N 30.261 -0.718 65.621 0.361  1.151  -3.210 CK   AGT 12 
AGT CJ   CJ   C 0 1 N N N 31.403 -1.588 65.112 -0.934 1.838  -3.631 CJ   AGT 13 
AGT NB   NB   N 0 1 N N N 32.447 -1.367 66.083 -0.737 3.221  -3.968 NB   AGT 14 
AGT OXT  OXT  O 0 1 N Y N 22.878 -3.589 66.546 -1.361 -6.052 -0.638 OXT  AGT 15 
AGT HA   HA   H 0 1 N N N 23.173 -1.110 64.203 -0.326 -5.428 1.702  HA   AGT 16 
AGT HOT  HOT  H 0 1 N Y N 23.106 -4.509 66.605 -1.806 -6.662 -1.264 HOT  AGT 17 
AGT HN1  1HN  H 0 1 N N N 22.461 -0.192 66.884 1.698  -7.340 1.403  HN1  AGT 18 
AGT HN2  2HN  H 0 1 N N N 22.004 -1.356 67.022 1.765  -6.024 2.551  HN2  AGT 19 
AGT HB   HB   H 0 1 N N N 25.175 -1.496 66.550 1.449  -3.817 0.990  HB   AGT 20 
AGT HZ   HZ   H 0 1 N N N 25.992 1.220  63.651 2.884  -2.541 -0.731 HZ   AGT 21 
AGT HH21 1HH2 H 0 0 N N N 24.778 0.051  66.104 4.285  -3.575 -2.339 HH21 AGT 22 
AGT HH22 2HH2 H 0 0 N N N 25.205 1.658  66.404 3.099  -3.602 -3.453 HH22 AGT 23 
AGT HE   HE   H 0 1 N N N 27.629 0.429  65.961 0.834  -2.907 -2.824 HE   AGT 24 
AGT HDC1 1HDC H 0 0 N N N 28.065 -0.548 63.139 2.178  -0.980 -3.246 HDC1 AGT 25 
AGT HDC2 2HDC H 0 0 N N N 28.139 -1.494 64.493 1.894  -0.485 -1.569 HDC2 AGT 26 
AGT HGC1 1HGC H 0 0 N N N 29.858 1.132  64.572 -0.554 -0.379 -1.991 HGC1 AGT 27 
AGT HGC2 2HGC H 0 0 N N N 30.421 -0.075 63.560 -0.297 -0.861 -3.671 HGC2 AGT 28 
AGT HKC1 1HKC H 0 0 N N N 29.466 -1.293 66.150 1.096  1.224  -4.021 HKC1 AGT 29 
AGT HKC2 2HKC H 0 0 N N N 30.548 -0.064 66.478 0.776  1.688  -2.348 HKC2 AGT 30 
AGT HJC1 1HJC H 0 0 N N N 31.702 -1.389 64.057 -1.657 1.809  -2.810 HJC1 AGT 31 
AGT HJC2 2HJC H 0 0 N N N 31.135 -2.659 64.955 -1.383 1.343  -4.498 HJC2 AGT 32 
AGT HBN1 1HBN H 0 0 N N N 33.136 -1.549 66.812 0.113  3.681  -3.681 HBN1 AGT 33 
AGT HBN2 2HBN H 0 0 N N N 32.924 -1.050 66.927 -1.519 3.764  -4.299 HBN2 AGT 34 
AGT HB2  2HB  H 0 1 N N N 24.744 0.067  66.022 0.107  -3.872 -0.159 HB2  AGT 35 
# 
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 
AGT O   C    DOUB N N 1  
AGT C   CA   SING N N 2  
AGT C   OXT  SING N N 3  
AGT CA  N    SING N N 4  
AGT CA  CB   SING N N 5  
AGT CA  HA   SING N N 6  
AGT N   HN1  SING N N 7  
AGT N   HN2  SING N N 8  
AGT CB  SG   SING N N 9  
AGT CB  HB   SING N N 10 
AGT CB  HB2  SING N N 11 
AGT SG  CZ   SING N N 12 
AGT CZ  NH2  SING N N 13 
AGT CZ  NE   SING N N 14 
AGT CZ  HZ   SING N N 15 
AGT NH2 HH21 SING N N 16 
AGT NH2 HH22 SING N N 17 
AGT NE  CD   SING N N 18 
AGT NE  HE   SING N N 19 
AGT CD  CG   SING N N 20 
AGT CD  HDC1 SING N N 21 
AGT CD  HDC2 SING N N 22 
AGT CG  CK   SING N N 23 
AGT CG  HGC1 SING N N 24 
AGT CG  HGC2 SING N N 25 
AGT CK  CJ   SING N N 26 
AGT CK  HKC1 SING N N 27 
AGT CK  HKC2 SING N N 28 
AGT CJ  NB   SING N N 29 
AGT CJ  HJC1 SING N N 30 
AGT CJ  HJC2 SING N N 31 
AGT NB  HBN1 SING N N 32 
AGT NB  HBN2 SING N N 33 
AGT OXT HOT  SING N N 34 
# 
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 
AGT SMILES           ACDLabs              10.04 "O=C(O)C(N)CSC(NCCCCN)N"                                                                                    
AGT InChI            InChI                1.02b "InChI=1/C8H20N4O2S/c9-3-1-2-4-12-8(11)15-5-6(10)7(13)14/h6,8,12H,1-5,9-11H2,(H,13,14)/t6-,8-/m0/s1/f/h13H" 
AGT InChIKey         InChI                1.02b GZLBOQUKGXMSFX-RLTQOVBRDY                                                                                   
AGT SMILES_CANONICAL CACTVS               3.341 "NCCCCN[C@H](N)SC[C@H](N)C(O)=O"                                                                            
AGT SMILES           CACTVS               3.341 "NCCCCN[CH](N)SC[CH](N)C(O)=O"                                                                              
AGT SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "C(CCN[C@H](N)SC[C@@H](C(=O)O)N)CN"                                                                         
AGT SMILES           "OpenEye OEToolkits" 1.5.0 "C(CCNC(N)SCC(C(=O)O)N)CN"                                                                                  
# 
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 
AGT "SYSTEMATIC NAME" ACDLabs              10.04 "S-{(S)-amino[(4-aminobutyl)amino]methyl}-L-cysteine"                         
AGT "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2R)-2-amino-3-[(S)-amino-(4-aminobutylamino)methyl]sulfanyl-propanoic acid" 
# 
