data_M2L
# 
_chem_comp.id                                    M2L 
_chem_comp.name                                  "(2R)-2-amino-3-(2-dimethylaminoethylsulfanyl)propanoic acid" 
_chem_comp.type                                  "L-PEPTIDE LINKING" 
_chem_comp.pdbx_type                             ATOMP 
_chem_comp.formula                               "C7 H16 N2 O2 S" 
_chem_comp.mon_nstd_parent_comp_id               LYS 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2008-04-09 
_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                        192.279 
_chem_comp.one_letter_code                       K 
_chem_comp.three_letter_code                     M2L 
_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        3C1C 
_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 
M2L N    N    N 0 1 N N N 18.472 -0.954 50.530 2.585  1.738  0.007  N    M2L 1  
M2L CA   CA   C 0 1 N N R 17.838 -1.557 51.702 2.483  0.334  0.427  CA   M2L 2  
M2L CB   CB   C 0 1 N N N 17.776 -0.645 52.919 1.195  -0.273 -0.133 CB   M2L 3  
M2L SG   SG   S 0 1 N N N 18.970 -1.187 54.146 -0.233 0.652  0.496  SG   M2L 4  
M2L CD   CD   C 0 1 N N N 18.030 -2.555 54.882 -1.640 -0.202 -0.265 CD   M2L 5  
M2L CE   CE   C 0 1 N N N 18.628 -2.838 56.322 -2.943 0.469  0.174  CE   M2L 6  
M2L NZ   NZ   N 0 1 N N N 20.091 -3.243 56.154 -4.083 -0.223 -0.442 NZ   M2L 7  
M2L CM1  CM1  C 0 1 N N N 20.990 -3.407 54.906 -4.206 -1.594 0.070  CM1  M2L 8  
M2L CM2  CM2  C 0 1 N N N 20.951 -3.631 57.420 -5.328 0.529  -0.239 CM2  M2L 9  
M2L C    C    C 0 1 N N N 16.427 -1.806 51.248 3.669  -0.434 -0.096 C    M2L 10 
M2L O    O    O 0 1 N N N 16.010 -1.389 50.153 4.310  0.002  -1.023 O    M2L 11 
M2L OXT  OXT  O 0 1 N Y N 15.681 -2.507 52.080 4.014  -1.602 0.468  OXT  M2L 12 
M2L HN   HN   H 0 1 N N N 17.788 -0.816 49.814 3.394  2.180  0.418  HN   M2L 13 
M2L HNA  HNA  H 0 1 N Y N 18.871 -0.073 50.783 2.602  1.815  -0.998 HNA  M2L 14 
M2L HA   HA   H 0 1 N N N 18.409 -2.442 52.020 2.466  0.280  1.515  HA   M2L 15 
M2L HB   HB   H 0 1 N N N 18.008 0.386  52.614 1.211  -0.219 -1.222 HB   M2L 16 
M2L HBA  HBA  H 0 1 N N N 16.766 -0.685 53.352 1.119  -1.315 0.178  HBA  M2L 17 
M2L HD   HD   H 0 1 N N N 16.968 -2.281 54.963 -1.553 -0.150 -1.350 HD   M2L 18 
M2L HDA  HDA  H 0 1 N N N 18.107 -3.454 54.253 -1.645 -1.246 0.049  HDA  M2L 19 
M2L HE   HE   H 0 1 N N N 18.558 -1.932 56.943 -3.031 0.417  1.260  HE   M2L 20 
M2L HEA  HEA  H 0 1 N N N 18.064 -3.642 56.818 -2.938 1.513  -0.140 HEA  M2L 21 
M2L HM1  HM1  H 0 1 N N N 20.362 -3.446 54.004 -4.356 -1.567 1.149  HM1  M2L 22 
M2L HM1A HM1A H 0 0 N N N 21.679 -2.553 54.836 -5.058 -2.084 -0.403 HM1A M2L 23 
M2L HM1B HM1B H 0 0 N N N 21.568 -4.339 54.991 -3.296 -2.150 -0.156 HM1B M2L 24 
M2L HM2  HM2  H 0 1 N N N 22.009 -3.721 57.132 -5.234 1.517  -0.689 HM2  M2L 25 
M2L HM2A HM2A H 0 0 N N N 20.846 -2.850 58.188 -6.156 -0.005 -0.705 HM2A M2L 26 
M2L HM2B HM2B H 0 0 N N N 20.598 -4.592 57.822 -5.519 0.633  0.829  HM2B M2L 27 
M2L HOXT HOXT H 0 0 N Y N 14.816 -2.626 51.707 4.782  -2.058 0.098  HOXT M2L 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 
M2L N   CA   SING N N 1  
M2L N   HN   SING N N 2  
M2L N   HNA  SING N N 3  
M2L C   CA   SING N N 4  
M2L CA  CB   SING N N 5  
M2L CA  HA   SING N N 6  
M2L CB  SG   SING N N 7  
M2L CB  HB   SING N N 8  
M2L CB  HBA  SING N N 9  
M2L SG  CD   SING N N 10 
M2L CD  CE   SING N N 11 
M2L CD  HD   SING N N 12 
M2L CD  HDA  SING N N 13 
M2L NZ  CE   SING N N 14 
M2L CE  HE   SING N N 15 
M2L CE  HEA  SING N N 16 
M2L CM1 NZ   SING N N 17 
M2L NZ  CM2  SING N N 18 
M2L CM1 HM1  SING N N 19 
M2L CM1 HM1A SING N N 20 
M2L CM1 HM1B SING N N 21 
M2L CM2 HM2  SING N N 22 
M2L CM2 HM2A SING N N 23 
M2L CM2 HM2B SING N N 24 
M2L O   C    DOUB N N 25 
M2L C   OXT  SING N N 26 
M2L OXT HOXT 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 
M2L SMILES           ACDLabs              10.04 "O=C(O)C(N)CSCCN(C)C"                                                                         
M2L InChI            InChI                1.02b "InChI=1/C7H16N2O2S/c1-9(2)3-4-12-5-6(8)7(10)11/h6H,3-5,8H2,1-2H3,(H,10,11)/t6-/m0/s1/f/h10H" 
M2L InChIKey         InChI                1.02b XLXDHBGRMHYTIO-GRKKCKJYDX                                                                     
M2L SMILES_CANONICAL CACTVS               3.341 "CN(C)CCSC[C@H](N)C(O)=O"                                                                     
M2L SMILES           CACTVS               3.341 "CN(C)CCSC[CH](N)C(O)=O"                                                                      
M2L SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "CN(C)CCSC[C@@H](C(=O)O)N"                                                                    
M2L SMILES           "OpenEye OEToolkits" 1.5.0 "CN(C)CCSCC(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 
M2L "SYSTEMATIC NAME" ACDLabs              10.04 "S-[2-(dimethylamino)ethyl]-L-cysteine"                       
M2L "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2R)-2-amino-3-(2-dimethylaminoethylsulfanyl)propanoic acid" 
# 
