data_SCH
# 
_chem_comp.id                                    SCH 
_chem_comp.name                                  S-METHYL-THIO-CYSTEINE 
_chem_comp.type                                  "L-PEPTIDE LINKING" 
_chem_comp.pdbx_type                             ATOMP 
_chem_comp.formula                               "C4 H9 N O2 S2" 
_chem_comp.mon_nstd_parent_comp_id               CYS 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     1999-07-08 
_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                        167.250 
_chem_comp.one_letter_code                       C 
_chem_comp.three_letter_code                     SCH 
_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        1AEX 
_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 
SCH N   N   N 0 1 N N N 12.893 20.925 16.214 1.964  0.485  1.989  N   SCH 1  
SCH CA  CA  C 0 1 N N R 14.090 21.534 15.618 0.767  0.402  1.142  CA  SCH 2  
SCH CB  CB  C 0 1 N N N 13.700 22.526 14.501 0.922  -0.754 0.152  CB  SCH 3  
SCH SG  SG  S 0 1 N N N 12.747 24.016 15.018 -0.570 -0.878 -0.871 SG  SCH 4  
SCH SD  SD  S 0 1 N N N 11.171 24.053 13.733 -0.272 0.713  -2.128 SD  SCH 5  
SCH CE  CE  C 0 1 N N N 10.020 22.860 14.484 0.644  -0.105 -3.461 CE  SCH 6  
SCH C   C   C 0 1 N N N 14.897 22.283 16.680 -0.444 0.165  2.006  C   SCH 7  
SCH O   O   O 0 1 N N N 14.375 22.611 17.749 -0.336 -0.441 3.045  O   SCH 8  
SCH OXT OXT O 0 1 N Y N 16.159 22.573 16.384 -1.643 0.630  1.621  OXT SCH 9  
SCH H   H   H 0 1 N N N 13.150 20.269 16.951 2.748  0.630  1.370  H   SCH 10 
SCH H2  HN  H 0 1 N Y N 12.565 21.309 17.061 2.088  -0.425 2.406  H2  SCH 11 
SCH HA  HA  H 0 1 N N N 14.708 20.712 15.186 0.645  1.336  0.593  HA  SCH 12 
SCH HB2 1HB H 0 1 N N N 14.612 22.840 13.943 1.064  -1.685 0.701  HB2 SCH 13 
SCH HB3 2HB H 0 1 N N N 13.145 21.986 13.697 1.786  -0.573 -0.485 HB3 SCH 14 
SCH HE1 1HE H 0 1 N N N 9.156  22.880 13.779 0.888  0.622  -4.235 HE1 SCH 15 
SCH HE2 2HE H 0 1 N N N 10.449 21.847 14.669 1.564  -0.531 -3.061 HE2 SCH 16 
SCH HE3 3HE H 0 1 N N N 9.761  23.065 15.548 0.031  -0.898 -3.889 HE3 SCH 17 
SCH HXT HXT H 0 1 N Y N 16.660 23.038 17.043 -2.421 0.478  2.176  HXT SCH 18 
# 
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 
SCH N   CA  SING N N 1  
SCH N   H   SING N N 2  
SCH N   H2  SING N N 3  
SCH CA  CB  SING N N 4  
SCH CA  C   SING N N 5  
SCH CA  HA  SING N N 6  
SCH CB  SG  SING N N 7  
SCH CB  HB2 SING N N 8  
SCH CB  HB3 SING N N 9  
SCH SG  SD  SING N N 10 
SCH SD  CE  SING N N 11 
SCH CE  HE1 SING N N 12 
SCH CE  HE2 SING N N 13 
SCH CE  HE3 SING N N 14 
SCH C   O   DOUB N N 15 
SCH C   OXT SING N N 16 
SCH OXT HXT SING N N 17 
# 
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 
SCH SMILES           ACDLabs              10.04 "O=C(O)C(N)CSSC"                                                             
SCH InChI            InChI                1.02b "InChI=1/C4H9NO2S2/c1-8-9-2-3(5)4(6)7/h3H,2,5H2,1H3,(H,6,7)/t3-/m0/s1/f/h6H" 
SCH InChIKey         InChI                1.02b PYFNLWPQPNXHCS-KIBXGKIZDC                                                    
SCH SMILES_CANONICAL CACTVS               3.341 "CSSC[C@H](N)C(O)=O"                                                         
SCH SMILES           CACTVS               3.341 "CSSC[CH](N)C(O)=O"                                                          
SCH SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "CSSC[C@@H](C(=O)O)N"                                                        
SCH SMILES           "OpenEye OEToolkits" 1.5.0 "CSSCC(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 
SCH "SYSTEMATIC NAME" ACDLabs              10.04 "3-(methyldisulfanyl)-L-alanine"                 
SCH "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2R)-2-amino-3-methyldisulfanyl-propanoic acid" 
# 
