data_CCY
# 
_chem_comp.id                                    CCY 
_chem_comp.name                                  "2-(1-AMINO-2-MERCAPTO-ETHYL)-5-(4-HYDROXY-BENZYL)-3-(ETHANOYL)-3,5-DIHYDRO-IMIDAZOL-4-ONE" 
_chem_comp.type                                  "L-PEPTIDE LINKING" 
_chem_comp.pdbx_type                             ATOMP 
_chem_comp.formula                               "C14 H19 N3 O4 S" 
_chem_comp.mon_nstd_parent_comp_id               "CYS, TYR, GLY" 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     1999-07-08 
_chem_comp.pdbx_modified_date                    2024-09-27 
_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                        325.383 
_chem_comp.one_letter_code                       CYG 
_chem_comp.three_letter_code                     CCY 
_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        1EMK 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  EBI 
_chem_comp.pdbx_pcm                              Y 
# 
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.pdbx_backbone_atom_flag 
_chem_comp_atom.pdbx_n_terminal_atom_flag 
_chem_comp_atom.pdbx_c_terminal_atom_flag 
_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 
CCY C1   C1   C 0 1 N N S Y N N -12.169 75.149 39.998 1.292  -0.279 -0.470 C1   CCY 1  
CCY N2   N2   N 0 1 N N N Y N N -11.185 76.034 39.827 -0.165 -0.215 -0.214 N2   CCY 2  
CCY CA2  CA2  C 0 1 N N S Y N N -11.254 77.008 40.806 -0.406 1.230  0.007  CA2  CCY 3  
CCY C2   C2   C 0 1 N N N Y N N -12.362 76.631 41.626 0.915  1.768  0.513  C2   CCY 4  
CCY O2   O2   O 0 1 N N N Y N N -12.914 77.296 42.500 1.078  2.828  1.079  O2   CCY 5  
CCY N3   N3   N 0 1 N N N Y N N -12.888 75.536 41.118 1.880  0.871  0.228  N3   CCY 6  
CCY CA3  CA3  C 0 1 N N N Y N N -14.195 75.034 41.472 3.298  1.019  0.565  CA3  CCY 7  
CCY C3   C3   C 0 1 N N N Y N Y -14.049 73.940 42.492 4.013  1.711  -0.567 C3   CCY 8  
CCY O3   O3   O 0 1 N N N Y N Y -14.993 73.622 43.191 3.401  2.045  -1.554 O3   CCY 9  
CCY CA1  CA1  C 0 1 N N R Y N N -12.433 74.075 39.165 1.868  -1.583 0.085  CA1  CCY 10 
CCY N1   N1   N 0 1 N N N Y Y N -13.564 74.356 38.297 1.497  -1.719 1.500  N1   CCY 11 
CCY CB1  CB1  C 0 1 N N N N N N -11.256 73.760 38.257 1.305  -2.766 -0.705 CB1  CCY 12 
CCY SG   SG   S 0 1 N N N N N N -11.403 72.059 37.637 1.988  -4.313 -0.046 SG   CCY 13 
CCY CB2  CB2  C 0 1 N N N N N N -10.472 78.169 40.952 -1.500 1.434  1.056  CB2  CCY 14 
CCY CG   CG   C 0 1 Y N N N N N -9.373  78.582 40.073 -2.807 0.899  0.529  CG   CCY 15 
CCY CD1  CD1  C 0 1 Y N N N N N -8.929  77.840 38.975 -3.155 -0.420 0.756  CD1  CCY 16 
CCY CD2  CD2  C 0 1 Y N N N N N -8.701  79.777 40.359 -3.658 1.730  -0.176 CD2  CCY 17 
CCY CE1  CE1  C 0 1 Y N N N N N -7.814  78.299 38.182 -4.352 -0.912 0.274  CE1  CCY 18 
CCY CE2  CE2  C 0 1 Y N N N N N -7.642  80.238 39.603 -4.857 1.242  -0.661 CE2  CCY 19 
CCY CZ   CZ   C 0 1 Y N N N N N -7.194  79.506 38.520 -5.206 -0.082 -0.439 CZ   CCY 20 
CCY OH   OH   O 0 1 N N N N N N -6.112  80.007 37.819 -6.384 -0.564 -0.915 OH   CCY 21 
CCY OXT  OXT  O 0 1 N Y N Y N Y -12.831 73.524 42.774 5.330  1.955  -0.479 OXT  CCY 22 
CCY H1   H1   H 0 1 N N N Y N N -12.334 74.165 39.536 1.488  -0.208 -1.540 H1   CCY 23 
CCY HN2  HN2  H 0 1 N N N Y N N -10.304 75.565 39.888 -0.687 -0.551 -1.010 HN2  CCY 24 
CCY HA2  HA2  H 0 1 N N N Y N N -10.421 77.711 40.956 -0.680 1.717  -0.928 HA2  CCY 25 
CCY HA31 HA31 H 0 0 N N N Y N N -14.800 75.850 41.893 3.395  1.613  1.473  HA31 CCY 26 
CCY HA32 HA32 H 0 0 N N N Y N N -14.692 74.636 40.575 3.739  0.035  0.725  HA32 CCY 27 
CCY HA1  HA1  H 0 1 N N N Y N N -12.642 73.223 39.829 2.954  -1.569 -0.006 HA1  CCY 28 
CCY H    HN11 H 0 0 N N N Y Y N -14.398 74.421 38.845 0.494  -1.734 1.611  HN11 CCY 29 
CCY H2   HN12 H 0 0 N Y N Y Y N -13.411 75.222 37.820 1.918  -2.540 1.908  HN12 CCY 30 
CCY HB11 HB11 H 0 0 N N N N N N -11.251 74.460 37.408 0.219  -2.781 -0.614 HB11 CCY 31 
CCY HB12 HB12 H 0 0 N N N N N N -10.319 73.862 38.824 1.581  -2.666 -1.755 HB12 CCY 32 
CCY HSG  HSG  H 0 1 N N N N N N -11.438 72.072 36.338 1.416  -5.251 -0.823 HSG  CCY 33 
CCY HB21 HB21 H 0 0 N N N N N N -11.196 78.995 40.888 -1.232 0.901  1.969  HB21 CCY 34 
CCY HB22 HB22 H 0 0 N N N N N N -9.914  77.920 41.866 -1.604 2.497  1.273  HB22 CCY 35 
CCY HD1  HD1  H 0 1 N N N N N N -9.424  76.915 38.718 -2.491 -1.065 1.311  HD1  CCY 36 
CCY HD2  HD2  H 0 1 N N N N N N -9.025  80.363 41.207 -3.386 2.760  -0.349 HD2  CCY 37 
CCY HE1  HE1  H 0 1 N N N N N N -7.464  77.719 37.341 -4.624 -1.942 0.451  HE1  CCY 38 
CCY HE2  HE2  H 0 1 N N N N N N -7.163  81.172 39.858 -5.521 1.891  -1.211 HE2  CCY 39 
CCY HO   HO   H 0 1 N N N N N N -6.351  80.122 36.907 -7.124 -0.469 -0.301 HO   CCY 40 
CCY HXT  HXT  H 0 1 N Y N Y N Y -12.853 72.983 43.555 5.745  2.401  -1.230 HXT  CCY 41 
# 
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 
CCY C1  N2   SING N N 1  
CCY C1  N3   SING N N 2  
CCY C1  CA1  SING N N 3  
CCY C1  H1   SING N N 4  
CCY N2  CA2  SING N N 5  
CCY N2  HN2  SING N N 6  
CCY CA2 C2   SING N N 7  
CCY CA2 CB2  SING N N 8  
CCY CA2 HA2  SING N N 9  
CCY C2  O2   DOUB N N 10 
CCY C2  N3   SING N N 11 
CCY N3  CA3  SING N N 12 
CCY CA3 C3   SING N N 13 
CCY CA3 HA31 SING N N 14 
CCY CA3 HA32 SING N N 15 
CCY C3  O3   DOUB N N 16 
CCY C3  OXT  SING N N 17 
CCY CA1 N1   SING N N 18 
CCY CA1 CB1  SING N N 19 
CCY CA1 HA1  SING N N 20 
CCY N1  H    SING N N 21 
CCY N1  H2   SING N N 22 
CCY CB1 SG   SING N N 23 
CCY CB1 HB11 SING N N 24 
CCY CB1 HB12 SING N N 25 
CCY SG  HSG  SING N N 26 
CCY CB2 CG   SING N N 27 
CCY CB2 HB21 SING N N 28 
CCY CB2 HB22 SING N N 29 
CCY CG  CD1  DOUB Y N 30 
CCY CG  CD2  SING Y N 31 
CCY CD1 CE1  SING Y N 32 
CCY CD1 HD1  SING N N 33 
CCY CD2 CE2  DOUB Y N 34 
CCY CD2 HD2  SING N N 35 
CCY CE1 CZ   DOUB Y N 36 
CCY CE1 HE1  SING N N 37 
CCY CE2 CZ   SING Y N 38 
CCY CE2 HE2  SING N N 39 
CCY CZ  OH   SING N N 40 
CCY OH  HO   SING N N 41 
CCY OXT HXT  SING N N 42 
# 
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 
CCY SMILES           ACDLabs              10.04 "O=C1N(CC(=O)O)C(NC1Cc2ccc(O)cc2)C(N)CS"                                                                                                            
CCY SMILES_CANONICAL CACTVS               3.341 "N[C@@H](CS)[C@H]1N[C@@H](Cc2ccc(O)cc2)C(=O)N1CC(O)=O"                                                                                              
CCY SMILES           CACTVS               3.341 "N[CH](CS)[CH]1N[CH](Cc2ccc(O)cc2)C(=O)N1CC(O)=O"                                                                                                   
CCY SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "c1cc(ccc1CC2C(=O)N(C(N2)[C@H](CS)N)CC(=O)O)O"                                                                                                      
CCY SMILES           "OpenEye OEToolkits" 1.5.0 "c1cc(ccc1CC2C(=O)N(C(N2)C(CS)N)CC(=O)O)O"                                                                                                          
CCY InChI            InChI                1.03  "InChI=1S/C14H19N3O4S/c15-10(7-22)13-16-11(14(21)17(13)6-12(19)20)5-8-1-3-9(18)4-2-8/h1-4,10-11,13,16,18,22H,5-7,15H2,(H,19,20)/t10-,11-,13-/m0/s1" 
CCY InChIKey         InChI                1.03  JOKFHXYJVJVXHV-GVXVVHGQSA-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 
CCY "SYSTEMATIC NAME" ACDLabs              10.04 "[(2S,4S)-2-[(1R)-1-amino-2-sulfanylethyl]-4-(4-hydroxybenzyl)-5-oxoimidazolidin-1-yl]acetic acid"       
CCY "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "2-[2-[(1R)-1-amino-2-sulfanyl-ethyl]-4-[(4-hydroxyphenyl)methyl]-5-oxo-imidazolidin-1-yl]ethanoic acid" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
CCY "Create component"  1999-07-08 EBI  
CCY "Modify descriptor" 2011-06-04 RCSB 
CCY "Modify backbone"   2023-11-03 PDBE 
CCY "Modify PCM"        2024-09-27 PDBE 
# 
_pdbx_chem_comp_pcm.pcm_id                             1 
_pdbx_chem_comp_pcm.comp_id                            CCY 
_pdbx_chem_comp_pcm.modified_residue_id                "CYS, TYR, GLY" 
_pdbx_chem_comp_pcm.type                               None 
_pdbx_chem_comp_pcm.category                           Chromophore/chromophore-like 
_pdbx_chem_comp_pcm.position                           "Amino-acid side chain and backbone" 
_pdbx_chem_comp_pcm.polypeptide_position               "Any position" 
_pdbx_chem_comp_pcm.comp_id_linking_atom               ? 
_pdbx_chem_comp_pcm.modified_residue_id_linking_atom   ? 
_pdbx_chem_comp_pcm.uniprot_specific_ptm_accession     ? 
_pdbx_chem_comp_pcm.uniprot_generic_ptm_accession      ? 
# 
