data_C5C
# 
_chem_comp.id                                    C5C 
_chem_comp.name                                  "S-CYCLOPENTYL THIOCYSTEINE" 
_chem_comp.type                                  "L-PEPTIDE LINKING" 
_chem_comp.pdbx_type                             ATOMP 
_chem_comp.formula                               "C8 H15 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                        221.340 
_chem_comp.one_letter_code                       C 
_chem_comp.three_letter_code                     C5C 
_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        1A3V 
_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 
C5C N   N   N 0 1 N N N 12.856 20.670 16.385 2.267  -0.622 -2.286 N   C5C 1  
C5C CA  CA  C 0 1 N N R 14.079 21.243 15.802 0.880  -0.430 -1.839 CA  C5C 2  
C5C C   C   C 0 1 N N N 14.869 21.985 16.848 -0.026 -0.344 -3.040 C   C5C 3  
C5C O   O   O 0 1 N N N 14.365 22.274 17.934 0.391  0.102  -4.082 O   C5C 4  
C5C CB  CB  C 0 1 N N N 13.747 22.239 14.681 0.779  0.863  -1.029 CB  C5C 5  
C5C SG  SG  S 0 1 N N N 12.698 23.604 15.278 -0.938 1.116  -0.506 SG  C5C 6  
C5C SD  SD  S 0 1 N N N 12.237 24.691 13.618 -1.162 -0.475 0.764  SD  C5C 7  
C5C C1  C1  C 0 1 N N N 10.613 24.049 13.069 -0.632 0.288  2.322  C1  C5C 8  
C5C C2  C2  C 0 1 N N N 10.661 22.646 12.482 -0.713 -0.736 3.466  C2  C5C 9  
C5C C3  C3  C 0 1 N N N 10.448 21.630 13.580 0.717  -0.890 4.023  C3  C5C 10 
C5C C4  C4  C 0 1 N N N 9.737  22.398 14.689 1.420  0.433  3.631  C4  C5C 11 
C5C C5  C5  C 0 1 N N N 9.678  23.856 14.241 0.844  0.722  2.223  C5  C5C 12 
C5C OXT OXT O 0 1 N Y N 16.110 22.302 16.501 -1.298 -0.763 -2.951 OXT C5C 13 
C5C H   1HN H 0 1 N N N 12.486 21.073 17.200 2.836  -0.665 -1.454 H   C5C 14 
C5C H2  2HN H 0 1 N Y N 12.291 21.379 16.852 2.532  0.219  -2.775 H2  C5C 15 
C5C HA  HA  H 0 1 N N N 14.671 20.391 15.393 0.580  -1.273 -1.217 HA  C5C 16 
C5C HB2 1HB H 0 1 N N N 14.672 22.622 14.191 1.420  0.793  -0.150 HB2 C5C 17 
C5C HB3 2HB H 0 1 N N N 13.285 21.725 13.805 1.099  1.703  -1.646 HB3 C5C 18 
C5C H1  H1  H 0 1 N N N 10.287 24.808 12.320 -1.261 1.150  2.548  H1  C5C 19 
C5C H21 1H2 H 0 1 N N N 9.938  22.516 11.642 -1.380 -0.372 4.248  H21 C5C 20 
C5C H22 2H2 H 0 1 N N N 11.601 22.459 11.913 -1.070 -1.693 3.086  H22 C5C 21 
C5C H31 1H3 H 0 1 N N N 9.910  20.711 13.248 0.695  -1.004 5.106  H31 C5C 22 
C5C H32 2H3 H 0 1 N N N 11.381 21.117 13.910 1.217  -1.740 3.559  H32 C5C 23 
C5C H41 1H4 H 0 1 N N N 8.738  21.975 14.947 1.159  1.230  4.327  H41 C5C 24 
C5C H42 2H4 H 0 1 N N N 10.208 22.263 15.690 2.501  0.297  3.585  H42 C5C 25 
C5C H51 1H5 H 0 1 N N N 9.890  24.565 15.074 1.365  0.133  1.468  H51 C5C 26 
C5C H52 2H5 H 0 1 N N N 8.638  24.188 14.013 0.914  1.786  1.993  H52 C5C 27 
C5C HXT HXT H 0 1 N Y N 16.608 22.770 17.160 -1.880 -0.708 -3.721 HXT C5C 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 
C5C N   CA  SING N N 1  
C5C N   H   SING N N 2  
C5C N   H2  SING N N 3  
C5C CA  C   SING N N 4  
C5C CA  CB  SING N N 5  
C5C CA  HA  SING N N 6  
C5C C   O   DOUB N N 7  
C5C C   OXT SING N N 8  
C5C CB  SG  SING N N 9  
C5C CB  HB2 SING N N 10 
C5C CB  HB3 SING N N 11 
C5C SG  SD  SING N N 12 
C5C SD  C1  SING N N 13 
C5C C1  C2  SING N N 14 
C5C C1  C5  SING N N 15 
C5C C1  H1  SING N N 16 
C5C C2  C3  SING N N 17 
C5C C2  H21 SING N N 18 
C5C C2  H22 SING N N 19 
C5C C3  C4  SING N N 20 
C5C C3  H31 SING N N 21 
C5C C3  H32 SING N N 22 
C5C C4  C5  SING N N 23 
C5C C4  H41 SING N N 24 
C5C C4  H42 SING N N 25 
C5C C5  H51 SING N N 26 
C5C C5  H52 SING N N 27 
C5C OXT HXT SING N N 28 
# 
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 
C5C SMILES           ACDLabs              10.04 "O=C(O)C(N)CSSC1CCCC1"                                                                         
C5C InChI            InChI                1.02b "InChI=1/C8H15NO2S2/c9-7(8(10)11)5-12-13-6-3-1-2-4-6/h6-7H,1-5,9H2,(H,10,11)/t7-/m0/s1/f/h10H" 
C5C InChIKey         InChI                1.02b YZTTYCHSXMGEER-OXBADOFXDV                                                                      
C5C SMILES_CANONICAL CACTVS               3.341 "N[C@@H](CSSC1CCCC1)C(O)=O"                                                                    
C5C SMILES           CACTVS               3.341 "N[CH](CSSC1CCCC1)C(O)=O"                                                                      
C5C SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "C1CCC(C1)SSC[C@@H](C(=O)O)N"                                                                  
C5C SMILES           "OpenEye OEToolkits" 1.5.0 "C1CCC(C1)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 
C5C "SYSTEMATIC NAME" ACDLabs              10.04 "3-(cyclopentyldisulfanyl)-L-alanine"                 
C5C "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2R)-2-amino-3-cyclopentyldisulfanyl-propanoic acid" 
# 
