data_CML
# 
_chem_comp.id                                    CML 
_chem_comp.name                                  "(2S)-2-{[(2R)-2-amino-2-carboxyethyl]sulfanyl}butanedioic acid" 
_chem_comp.type                                  "L-PEPTIDE LINKING" 
_chem_comp.pdbx_type                             ATOMP 
_chem_comp.formula                               "C7 H11 N O6 S" 
_chem_comp.mon_nstd_parent_comp_id               CYS 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2007-10-11 
_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                        237.230 
_chem_comp.one_letter_code                       C 
_chem_comp.three_letter_code                     CML 
_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        2RHU 
_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 
CML O5  O5  O 0 1 N N N 31.017 -1.563 26.629 2.423  1.952  -0.658 O5  CML 1  
CML C4  C4  C 0 1 N N N 32.236 -1.875 26.707 3.237  1.224  -0.140 C4  CML 2  
CML O4  O4  O 0 1 N N N 32.881 -2.016 27.764 4.427  1.713  0.244  O4  CML 3  
CML C3  C3  C 0 1 N N N 32.982 -2.095 25.397 2.914  -0.231 0.080  C3  CML 4  
CML C2  C2  C 0 1 N N S 32.289 -1.423 24.234 1.504  -0.525 -0.438 C2  CML 5  
CML C1  C1  C 0 1 N N N 30.949 -2.095 24.008 1.227  -2.002 -0.331 C1  CML 6  
CML O1  O1  O 0 1 N N N 29.958 -1.356 23.767 0.796  -2.606 -1.284 O1  CML 7  
CML O2  O2  O 0 1 N N N 30.918 -3.345 24.080 1.459  -2.647 0.823  O2  CML 8  
CML SG  SG  S 0 1 N N N 32.091 0.385  24.557 0.293  0.391  0.555  SG  CML 9  
CML CB  CB  C 0 1 N N N 33.779 0.726  25.156 -1.274 0.044  -0.291 CB  CML 10 
CML CA  CA  C 0 1 N N R 34.073 2.193  25.468 -2.415 0.758  0.437  CA  CML 11 
CML C   C   C 0 1 N N N 33.742 3.054  24.256 -3.717 0.469  -0.266 C   CML 12 
CML O   O   O 0 1 N N N 34.405 2.964  23.227 -4.465 -0.373 0.170  O   CML 13 
CML N   N   N 0 1 N N N 33.374 2.673  26.654 -2.490 0.276  1.822  N   CML 14 
CML OXT OXT O 0 1 N Y N 32.713 3.887  24.377 -4.045 1.149  -1.377 OXT CML 15 
CML H31 H31 H 0 1 N N N 33.035 -3.176 25.199 3.634  -0.848 -0.458 H31 CML 16 
CML H32 H32 H 0 1 N N N 33.986 -1.656 25.497 2.964  -0.458 1.145  H32 CML 17 
CML H2  H2  H 0 1 N Y N 32.898 -1.527 23.324 1.428  -0.215 -1.480 H2  CML 18 
CML HB1 HB1 H 0 1 N N N 33.926 0.152  26.083 -1.219 0.402  -1.319 HB1 CML 19 
CML HB2 HB2 H 0 1 N N N 34.460 0.441  24.341 -1.457 -1.030 -0.289 HB2 CML 20 
CML HA  HA  H 0 1 N N N 35.147 2.272  25.693 -2.231 1.832  0.435  HA  CML 21 
CML H1  H1  H 0 1 N N N 34.026 2.783  27.404 -3.193 0.778  2.342  H1  CML 22 
CML HN2 HN2 H 0 1 N Y N 32.945 3.554  26.454 -2.659 -0.719 1.851  HN2 CML 23 
CML HO2 HO2 H 0 1 N N N 30.032 -3.650 23.925 1.266  -3.594 0.844  HO2 CML 24 
CML HO4 HO4 H 0 1 N N N 32.312 -1.852 28.507 4.587  2.654  0.086  HO4 CML 25 
CML HXT HXT H 0 1 N Y N 32.597 4.368  23.566 -4.890 0.929  -1.792 HXT CML 26 
# 
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 
CML O   C   DOUB N N 1  
CML O1  C1  DOUB N N 2  
CML C1  O2  SING N N 3  
CML C1  C2  SING N N 4  
CML C2  SG  SING N N 5  
CML C2  C3  SING N N 6  
CML C   OXT SING N N 7  
CML C   CA  SING N N 8  
CML SG  CB  SING N N 9  
CML CB  CA  SING N N 10 
CML C3  C4  SING N N 11 
CML CA  N   SING N N 12 
CML O5  C4  DOUB N N 13 
CML C4  O4  SING N N 14 
CML C3  H31 SING N N 15 
CML C3  H32 SING N N 16 
CML C2  H2  SING N N 17 
CML CB  HB1 SING N N 18 
CML CB  HB2 SING N N 19 
CML CA  HA  SING N N 20 
CML N   H1  SING N N 21 
CML N   HN2 SING N N 22 
CML O2  HO2 SING N N 23 
CML O4  HO4 SING N N 24 
CML OXT HXT SING N N 25 
# 
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 
CML SMILES           ACDLabs              10.04 "O=C(O)C(N)CSC(C(=O)O)CC(=O)O"                                                                                             
CML InChI            InChI                1.02b "InChI=1/C7H11NO6S/c8-3(6(11)12)2-15-4(7(13)14)1-5(9)10/h3-4H,1-2,8H2,(H,9,10)(H,11,12)(H,13,14)/t3-,4-/m0/s1/f/h9,11,13H" 
CML InChIKey         InChI                1.02b XPKKFTKCRVIDAG-JHEHMSGCDY                                                                                                  
CML SMILES_CANONICAL CACTVS               3.341 "N[C@@H](CS[C@@H](CC(O)=O)C(O)=O)C(O)=O"                                                                                   
CML SMILES           CACTVS               3.341 "N[CH](CS[CH](CC(O)=O)C(O)=O)C(O)=O"                                                                                       
CML SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "C([C@@H](C(=O)O)SC[C@@H](C(=O)O)N)C(=O)O"                                                                                 
CML SMILES           "OpenEye OEToolkits" 1.5.0 "C(C(C(=O)O)SCC(C(=O)O)N)C(=O)O"                                                                                           
# 
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 
CML "SYSTEMATIC NAME" ACDLabs              10.04 "(2S)-2-{[(2R)-2-amino-2-carboxyethyl]sulfanyl}butanedioic acid"       
CML "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2S)-2-[(2R)-2-amino-3-hydroxy-3-oxo-propyl]sulfanylbutanedioic acid" 
# 
