data_C6C
# 
_chem_comp.id                                    C6C 
_chem_comp.name                                  "S-CYCLOHEXYL THIOCYSTEINE" 
_chem_comp.type                                  "L-PEPTIDE LINKING" 
_chem_comp.pdbx_type                             ATOMP 
_chem_comp.formula                               "C9 H17 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                        235.367 
_chem_comp.one_letter_code                       C 
_chem_comp.three_letter_code                     C6C 
_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        1A3U 
_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 
C6C N   N   N 0 1 N N N 12.890 20.654 16.265 -2.071 1.081  -2.736 N   C6C 1  
C6C CA  CA  C 0 1 N N R 14.097 21.229 15.679 -0.743 0.639  -2.288 CA  C6C 2  
C6C C   C   C 0 1 N N N 14.933 21.874 16.761 0.045  0.142  -3.471 C   C6C 3  
C6C O   O   O 0 1 N N N 14.542 21.926 17.935 -0.525 -0.356 -4.412 O   C6C 4  
C6C CB  CB  C 0 1 N N N 13.716 22.318 14.668 -0.899 -0.489 -1.268 CB  C6C 5  
C6C SG  SG  S 0 1 N N N 12.666 23.662 15.366 0.739  -1.062 -0.745 SG  C6C 6  
C6C SD  SD  S 0 1 N N N 11.871 24.601 13.747 1.275  0.478  0.496  SD  C6C 7  
C6C C1  C1  C 0 1 N N N 10.136 24.114 13.843 0.618  -0.141 2.069  C1  C6C 8  
C6C C2  C2  C 0 1 N N N 9.444  24.311 12.496 0.908  0.872  3.178  C2  C6C 9  
C6C C3  C3  C 0 1 N N N 9.956  23.358 11.428 0.353  0.350  4.504  C3  C6C 10 
C6C C4  C4  C 0 1 N N N 9.829  21.919 11.920 -1.158 0.148  4.381  C4  C6C 11 
C6C C5  C5  C 0 1 N N N 10.510 21.703 13.264 -1.448 -0.865 3.272  C5  C6C 12 
C6C C6  C6  C 0 1 N N N 9.976  22.669 14.287 -0.893 -0.342 1.945  C6  C6C 13 
C6C OXT OXT O 0 1 N Y N 16.081 22.389 16.353 1.383  0.252  -3.480 OXT C6C 14 
C6C H   1HN H 0 1 N N N 12.574 21.031 17.118 -2.565 1.394  -1.914 H   C6C 15 
C6C H2  2HN H 0 1 N Y N 12.359 21.340 16.802 -2.553 0.260  -3.069 H2  C6C 16 
C6C HA  HA  H 0 1 N N N 14.669 20.414 15.176 -0.218 1.476  -1.827 HA  C6C 17 
C6C HB2 1HB H 0 1 N N N 14.629 22.744 14.190 -1.450 -0.123 -0.401 HB2 C6C 18 
C6C HB3 2HB H 0 1 N N N 13.227 21.866 13.773 -1.445 -1.316 -1.722 HB3 C6C 19 
C6C H1  H1  H 0 1 N N N 9.657  24.769 14.607 1.092  -1.091 2.312  H1  C6C 20 
C6C H21 1H2 H 0 1 N N N 8.336  24.236 12.600 1.985  1.016  3.266  H21 C6C 21 
C6C H22 2H2 H 0 1 N N N 9.522  25.370 12.157 0.433  1.823  2.934  H22 C6C 22 
C6C H31 1H3 H 0 1 N N N 9.447  23.513 10.447 0.828  -0.600 4.748  H31 C6C 23 
C6C H32 2H3 H 0 1 N N N 10.996 23.603 11.110 0.560  1.072  5.294  H32 C6C 24 
C6C H41 1H4 H 0 1 N N N 8.761  21.598 11.954 -1.553 -0.223 5.326  H41 C6C 25 
C6C H42 2H4 H 0 1 N N N 10.207 21.198 11.157 -1.633 1.098  4.137  H42 C6C 26 
C6C H51 1H5 H 0 1 N N N 10.423 20.645 13.607 -0.973 -1.815 3.515  H51 C6C 27 
C6C H52 2H5 H 0 1 N N N 11.620 21.760 13.180 -2.525 -1.009 3.184  H52 C6C 28 
C6C H61 1H6 H 0 1 N N N 10.441 22.498 15.286 -1.368 0.607  1.702  H61 C6C 29 
C6C H62 2H6 H 0 1 N N N 8.915  22.440 14.545 -1.100 -1.065 1.156  H62 C6C 30 
C6C HXT HXT H 0 1 N Y N 16.606 22.794 17.032 1.890  -0.066 -4.239 HXT C6C 31 
# 
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 
C6C N   CA  SING N N 1  
C6C N   H   SING N N 2  
C6C N   H2  SING N N 3  
C6C CA  C   SING N N 4  
C6C CA  CB  SING N N 5  
C6C CA  HA  SING N N 6  
C6C C   O   DOUB N N 7  
C6C C   OXT SING N N 8  
C6C CB  SG  SING N N 9  
C6C CB  HB2 SING N N 10 
C6C CB  HB3 SING N N 11 
C6C SG  SD  SING N N 12 
C6C SD  C1  SING N N 13 
C6C C1  C2  SING N N 14 
C6C C1  C6  SING N N 15 
C6C C1  H1  SING N N 16 
C6C C2  C3  SING N N 17 
C6C C2  H21 SING N N 18 
C6C C2  H22 SING N N 19 
C6C C3  C4  SING N N 20 
C6C C3  H31 SING N N 21 
C6C C3  H32 SING N N 22 
C6C C4  C5  SING N N 23 
C6C C4  H41 SING N N 24 
C6C C4  H42 SING N N 25 
C6C C5  C6  SING N N 26 
C6C C5  H51 SING N N 27 
C6C C5  H52 SING N N 28 
C6C C6  H61 SING N N 29 
C6C C6  H62 SING N N 30 
C6C OXT HXT SING N N 31 
# 
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 
C6C SMILES           ACDLabs              10.04 "O=C(O)C(N)CSSC1CCCCC1"                                                                            
C6C InChI            InChI                1.02b "InChI=1/C9H17NO2S2/c10-8(9(11)12)6-13-14-7-4-2-1-3-5-7/h7-8H,1-6,10H2,(H,11,12)/t8-/m0/s1/f/h11H" 
C6C InChIKey         InChI                1.02b DYOSZCUUPLADPV-KMJKUPBBDV                                                                          
C6C SMILES_CANONICAL CACTVS               3.341 "N[C@@H](CSSC1CCCCC1)C(O)=O"                                                                       
C6C SMILES           CACTVS               3.341 "N[CH](CSSC1CCCCC1)C(O)=O"                                                                         
C6C SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "C1CCC(CC1)SSC[C@@H](C(=O)O)N"                                                                     
C6C SMILES           "OpenEye OEToolkits" 1.5.0 "C1CCC(CC1)SSCC(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 
C6C "SYSTEMATIC NAME" ACDLabs              10.04 "3-(cyclohexyldisulfanyl)-L-alanine"                 
C6C "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2R)-2-amino-3-cyclohexyldisulfanyl-propanoic acid" 
# 
