data_L06
# 
_chem_comp.id                                    L06 
_chem_comp.name                                  "5-{[AMINO(IMINO)METHYL]AMINO}-2-(SULFANYLMETHYL)PENTANOIC ACID" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C7 H15 N3 O2 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2005-04-28 
_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                        205.278 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     L06 
_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        1ZG9 
_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 
L06 S    S    S 0 1 N N N 34.486 12.619 59.899 -4.398 0.704  0.413  S    L06 1  
L06 C1   C1   C 0 1 N N N 35.662 11.941 58.697 -2.822 1.216  -0.326 C1   L06 2  
L06 C2   C2   C 0 1 N N R 37.146 11.972 59.187 -1.695 0.336  0.217  C2   L06 3  
L06 C3   C3   C 0 1 N N N 38.226 11.829 58.028 -0.351 0.847  -0.309 C3   L06 4  
L06 C4   C4   C 0 1 N N N 37.854 10.776 56.938 0.784  0.046  0.332  C4   L06 5  
L06 C5   C5   C 0 1 N N N 38.920 10.586 55.810 2.128  0.556  -0.194 C5   L06 6  
L06 N6   N6   N 0 1 N N N 39.496 9.294  55.900 3.215  -0.211 0.419  N6   L06 7  
L06 C7   C7   C 0 1 N N N 40.241 8.850  56.916 4.521  0.071  0.096  C7   L06 8  
L06 N8   N8   N 0 1 N N N 40.696 7.604  56.835 4.793  1.020  -0.755 N8   L06 9  
L06 N9   N9   N 0 1 N N N 40.600 9.677  57.956 5.542  -0.649 0.672  N9   L06 10 
L06 C10  C10  C 0 1 N N N 37.291 10.918 60.245 -1.904 -1.085 -0.237 C10  L06 11 
L06 O11  O11  O 0 1 N N N 36.953 9.698  60.049 -1.065 -1.634 -0.911 O11  L06 12 
L06 O12  O12  O 0 1 N N N 37.713 11.254 61.385 -3.023 -1.742 0.109  O12  L06 13 
L06 HS   HS   H 0 1 N N N 33.584 12.600 59.601 -5.229 1.579  -0.181 HS   L06 14 
L06 H11  1H1  H 0 1 N N N 35.367 10.908 58.397 -2.624 2.258  -0.073 H11  L06 15 
L06 H12A 2H1  H 0 0 N N N 35.561 12.456 57.713 -2.877 1.110  -1.409 H12A L06 16 
L06 H2   H2   H 0 1 N N N 37.362 12.982 59.606 -1.696 0.374  1.306  H2   L06 17 
L06 H31  1H3  H 0 1 N N N 38.431 12.820 57.560 -0.239 1.901  -0.056 H31  L06 18 
L06 H32  2H3  H 0 1 N N N 39.232 11.610 58.455 -0.315 0.726  -1.391 H32  L06 19 
L06 H41  1H4  H 0 1 N N N 37.619 9.795  57.414 0.672  -1.009 0.079  H41  L06 20 
L06 H42  2H4  H 0 1 N N N 36.861 11.018 56.492 0.748  0.166  1.414  H42  L06 21 
L06 H51  1H5  H 0 1 N N N 38.497 10.785 54.797 2.240  1.610  0.058  H51  L06 22 
L06 H52  2H5  H 0 1 N N N 39.692 11.389 55.825 2.163  0.435  -1.277 H52  L06 23 
L06 HN6  HN6  H 0 1 N N N 40.048 9.161  55.053 3.013  -0.918 1.052  HN6  L06 24 
L06 HN8  HN8  H 0 1 N N N 40.042 6.823  56.897 4.073  1.528  -1.160 HN8  L06 25 
L06 HN91 1HN9 H 0 0 N N N 41.168 9.338  58.731 6.464  -0.450 0.444  HN91 L06 26 
L06 HN92 2HN9 H 0 0 N N N 39.748 10.082 58.344 5.340  -1.353 1.308  HN92 L06 27 
L06 H12  H12  H 0 1 N N N 37.804 10.586 62.054 -3.158 -2.654 -0.183 H12  L06 28 
# 
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 
L06 S   C1   SING N N 1  
L06 S   HS   SING N N 2  
L06 C1  C2   SING N N 3  
L06 C1  H11  SING N N 4  
L06 C1  H12A SING N N 5  
L06 C2  C3   SING N N 6  
L06 C2  C10  SING N N 7  
L06 C2  H2   SING N N 8  
L06 C3  C4   SING N N 9  
L06 C3  H31  SING N N 10 
L06 C3  H32  SING N N 11 
L06 C4  C5   SING N N 12 
L06 C4  H41  SING N N 13 
L06 C4  H42  SING N N 14 
L06 C5  N6   SING N N 15 
L06 C5  H51  SING N N 16 
L06 C5  H52  SING N N 17 
L06 N6  C7   SING N N 18 
L06 N6  HN6  SING N N 19 
L06 C7  N8   DOUB N N 20 
L06 C7  N9   SING N N 21 
L06 N8  HN8  SING N N 22 
L06 N9  HN91 SING N N 23 
L06 N9  HN92 SING N N 24 
L06 C10 O11  DOUB N N 25 
L06 C10 O12  SING N N 26 
L06 O12 H12  SING N N 27 
# 
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 
L06 SMILES           ACDLabs              10.04 O=C(O)C(CCCNC(=[N@H])N)CS                                                                                     
L06 InChI            InChI                1.02b InChI=1/C7H15N3O2S/c8-7(9)10-3-1-2-5(4-13)6(11)12/h5,13H,1-4H2,(H,11,12)(H4,8,9,10)/t5-/m0/s1/f/h8,10-11H,9H2 
L06 InChIKey         InChI                1.02b JOVIPJZDTSYNNW-BSQWWFJIDU                                                                                     
L06 SMILES_CANONICAL CACTVS               3.341 NC(=N)NCCC[C@@H](CS)C(O)=O                                                                                    
L06 SMILES           CACTVS               3.341 NC(=N)NCCC[CH](CS)C(O)=O                                                                                      
L06 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 C(C[C@@H](CS)C(=O)O)CNC(=N)N                                                                                  
L06 SMILES           "OpenEye OEToolkits" 1.5.0 C(CC(CS)C(=O)O)CNC(=N)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 
L06 "SYSTEMATIC NAME" ACDLabs              10.04 "(2R)-5-carbamimidamido-2-(sulfanylmethyl)pentanoic acid" 
L06 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2R)-5-carbamimidamido-2-(sulfanylmethyl)pentanoic acid" 
# 
