data_JM7
# 
_chem_comp.id                                    JM7 
_chem_comp.name                                  "N~5~-[2-(ethylsulfanyl)ethanimidoyl]-L-ornithine" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C9 H19 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                     2009-09-15 
_chem_comp.pdbx_modified_date                    2011-11-17 
_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                        233.331 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     JM7 
_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        3JT5 
_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 
JM7 C    C    C 0 1 N N N 8.953  -3.200 24.630 5.446  -0.273 0.079  C    JM7 1  
JM7 N    N    N 0 1 N N N 9.632  -1.503 26.208 4.244  1.788  -0.384 N    JM7 2  
JM7 C1   C1   C 0 1 N N N 14.066 0.128  23.488 -1.973 -0.149 -0.047 C1   JM7 3  
JM7 C2   C2   C 0 1 N N N 14.519 1.107  22.381 -3.227 0.590  0.343  C2   JM7 4  
JM7 S3   S3   S 0 1 N N N 14.034 2.779  22.751 -4.678 -0.364 -0.181 S3   JM7 5  
JM7 C4   C4   C 0 1 N N N 13.882 3.423  21.095 -6.065 0.669  0.367  C4   JM7 6  
JM7 C5   C5   C 0 1 N N N 12.890 2.580  20.287 -7.385 -0.008 -0.008 C5   JM7 7  
JM7 CA   CA   C 0 1 N N S 9.138  -1.706 24.847 4.196  0.521  0.358  CA   JM7 8  
JM7 CB   CB   C 0 1 N N N 10.078 -1.088 23.787 2.972  -0.283 -0.084 CB   JM7 9  
JM7 CD   CD   C 0 1 N N N 11.663 0.845  23.359 0.474  -0.337 -0.131 CD   JM7 10 
JM7 NE   NE   N 0 1 N N N 12.776 0.090  23.956 -0.745 0.382  0.249  NE   JM7 11 
JM7 CG   CG   C 0 1 N N N 10.360 0.400  24.045 1.699  0.467  0.312  CG   JM7 12 
JM7 NH   NH   N 0 1 N N N 14.964 -0.655 23.943 -2.056 -1.285 -0.660 NH   JM7 13 
JM7 OA1  OA1  O 0 1 N N N 8.457  -3.625 23.562 6.111  -0.029 -0.900 OA1  JM7 14 
JM7 OA2  OA2  O 0 1 N N N 9.307  -3.974 25.551 5.824  -1.248 0.921  OA2  JM7 15 
JM7 HN   HN   H 0 1 N N N 9.761  -0.525 26.374 4.308  1.622  -1.378 HN   JM7 16 
JM7 HNA  HNA  H 0 1 N N N 8.968  -1.867 26.861 3.448  2.367  -0.164 HNA  JM7 17 
JM7 H2   H2   H 0 1 N N N 15.615 1.066  22.298 -3.250 0.721  1.425  H2   JM7 18 
JM7 H2A  H2A  H 0 1 N N N 14.056 0.806  21.430 -3.239 1.566  -0.141 H2A  JM7 19 
JM7 H4   H4   H 0 1 N N N 13.521 4.461  21.142 -6.017 0.799  1.448  H4   JM7 20 
JM7 H4A  H4A  H 0 1 N N N 14.866 3.394  20.604 -6.006 1.644  -0.119 H4A  JM7 21 
JM7 H5   H5   H 0 1 N N N 12.806 2.988  19.269 -7.433 -0.137 -1.089 H5   JM7 22 
JM7 H5A  H5A  H 0 1 N N N 13.247 1.541  20.237 -7.444 -0.982 0.477  H5A  JM7 23 
JM7 H5B  H5B  H 0 1 N N N 11.904 2.606  20.775 -8.218 0.613  0.321  H5B  JM7 24 
JM7 HA   HA   H 0 1 N N N 8.175  -1.188 24.727 4.128  0.728  1.426  HA   JM7 25 
JM7 HB   HB   H 0 1 N N N 11.034 -1.632 23.809 2.995  -0.414 -1.166 HB   JM7 26 
JM7 HBA  HBA  H 0 1 N N N 9.602  -1.186 22.800 2.984  -1.259 0.400  HBA  JM7 27 
JM7 HD   HD   H 0 1 N N N 11.817 1.923  23.511 0.486  -1.313 0.354  HD   JM7 28 
JM7 HDA  HDA  H 0 1 N N N 11.607 0.640  22.280 0.497  -0.468 -1.212 HDA  JM7 29 
JM7 HNE  HNE  H 0 1 N N N 12.581 -0.485 24.750 -0.683 1.233  0.709  HNE  JM7 30 
JM7 HG   HG   H 0 1 N N N 9.526  0.995  23.646 1.676  0.598  1.394  HG   JM7 31 
JM7 HGA  HGA  H 0 1 N N N 10.454 0.562  25.129 1.686  1.444  -0.173 HGA  JM7 32 
JM7 HNH  HNH  H 0 1 N N N 14.606 -1.264 24.650 -1.248 -1.761 -0.911 HNH  JM7 33 
JM7 HOA2 HOA2 H 0 0 N N N 9.136  -4.872 25.294 6.633  -1.730 0.700  HOA2 JM7 34 
# 
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 
JM7 OA1 C    DOUB N N 1  
JM7 C   CA   SING N N 2  
JM7 C   OA2  SING N N 3  
JM7 CA  N    SING N N 4  
JM7 N   HN   SING N N 5  
JM7 N   HNA  SING N N 6  
JM7 C2  C1   SING N N 7  
JM7 C1  NH   DOUB N N 8  
JM7 C1  NE   SING N N 9  
JM7 C2  S3   SING N N 10 
JM7 C2  H2   SING N N 11 
JM7 C2  H2A  SING N N 12 
JM7 C4  S3   SING N N 13 
JM7 C5  C4   SING N N 14 
JM7 C4  H4   SING N N 15 
JM7 C4  H4A  SING N N 16 
JM7 C5  H5   SING N N 17 
JM7 C5  H5A  SING N N 18 
JM7 C5  H5B  SING N N 19 
JM7 CB  CA   SING N N 20 
JM7 CA  HA   SING N N 21 
JM7 CB  CG   SING N N 22 
JM7 CB  HB   SING N N 23 
JM7 CB  HBA  SING N N 24 
JM7 CD  NE   SING N N 25 
JM7 CD  CG   SING N N 26 
JM7 CD  HD   SING N N 27 
JM7 CD  HDA  SING N N 28 
JM7 NE  HNE  SING N N 29 
JM7 CG  HG   SING N N 30 
JM7 CG  HGA  SING N N 31 
JM7 NH  HNH  SING N N 32 
JM7 OA2 HOA2 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 
JM7 SMILES           ACDLabs              12.01 "O=C(O)C(N)CCCNC(=[N@H])CSCC"                                                                             
JM7 SMILES_CANONICAL CACTVS               3.370 "CCSCC(=N)NCCC[C@H](N)C(O)=O"                                                                             
JM7 SMILES           CACTVS               3.370 "CCSCC(=N)NCCC[CH](N)C(O)=O"                                                                              
JM7 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "[H]/N=C(\CSCC)/NCCC[C@@H](C(=O)O)N"                                                                      
JM7 SMILES           "OpenEye OEToolkits" 1.7.0 "CCSCC(=N)NCCCC(C(=O)O)N"                                                                                 
JM7 InChI            InChI                1.03  "InChI=1S/C9H19N3O2S/c1-2-15-6-8(11)12-5-3-4-7(10)9(13)14/h7H,2-6,10H2,1H3,(H2,11,12)(H,13,14)/t7-/m0/s1" 
JM7 InChIKey         InChI                1.03  GKZCWWBQARDOFD-ZETCQYMHSA-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 
JM7 "SYSTEMATIC NAME" ACDLabs              12.01 "N~5~-[(1E)-2-(ethylsulfanyl)ethanimidoyl]-L-ornithine"            
JM7 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.0 "(2S)-2-azanyl-5-(2-ethylsulfanylethanimidoylamino)pentanoic acid" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
JM7 "Other modification" 2011-04-07 RCSB 
JM7 "Modify descriptor"  2011-06-04 RCSB 
# 
