data_CY5
# 
_chem_comp.id                                    CY5 
_chem_comp.name                                  "[(2S)-2-[(1R)-1-AMINO-2-MERCAPTOETHYL]-4-(4-HYDROXYBENZYL)-5-OXO-2,5-DIHYDRO-1H-IMIDAZOL-1-YL]ACETIC ACID" 
_chem_comp.type                                  "D-PEPTIDE LINKING" 
_chem_comp.pdbx_type                             ATOMP 
_chem_comp.formula                               "C14 H17 N3 O4 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2007-05-22 
_chem_comp.pdbx_modified_date                    2026-02-13 
_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                        323.367 
_chem_comp.one_letter_code                       C 
_chem_comp.three_letter_code                     CY5 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   N 
_chem_comp.pdbx_ideal_coordinates_details        "Corina V3.40" 
_chem_comp.pdbx_ideal_coordinates_missing_flag   N 
_chem_comp.pdbx_model_coordinates_db_code        ? 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  RCSB 
_chem_comp.pdbx_pcm                              ? 
# 
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 
CY5 CD1  CD1  C 0 1 Y N N N N N -6.279  33.536 19.300 3.181  0.455  -1.169 CD1  CY5 1  
CY5 CE1  CE1  C 0 1 Y N N N N N -5.141  33.219 20.042 4.343  -0.096 -0.664 CE1  CY5 2  
CY5 CZ   CZ   C 0 1 Y N N N N N -4.643  31.907 20.007 4.826  0.317  0.569  CZ   CY5 3  
CY5 OH   OH   O 0 1 N N N N N N -3.630  31.613 20.647 5.969  -0.223 1.068  OH   CY5 4  
CY5 CE2  CE2  C 0 1 Y N N N N N -5.267  30.917 19.252 4.141  1.283  1.292  CE2  CY5 5  
CY5 CD2  CD2  C 0 1 Y N N N N N -6.397  31.234 18.509 2.979  1.831  0.783  CD2  CY5 6  
CY5 CG2  CG2  C 0 1 Y N N N N N -6.914  32.532 18.559 2.500  1.418  -0.447 CG2  CY5 7  
CY5 CB2  CB2  C 0 1 N N N N N N -8.030  32.892 17.819 1.233  2.017  -1.000 CB2  CY5 8  
CY5 CA2  CA2  C 0 1 N N N N N N -9.245  32.237 17.581 0.051  1.201  -0.547 CA2  CY5 9  
CY5 N2   N2   N 0 1 N N N N N N -10.304 32.865 17.106 0.120  0.162  0.192  N2   CY5 10 
CY5 C2   C2   C 0 1 N N N N N N -9.626  30.890 17.733 -1.360 1.490  -0.890 C2   CY5 11 
CY5 O2   O2   O 0 1 N N N N N N -8.974  29.933 18.156 -1.749 2.414  -1.575 O2   CY5 12 
CY5 N3   N3   N 0 1 N N N N N N -10.898 30.798 17.348 -2.142 0.553  -0.313 N3   CY5 13 
CY5 CA3  CA3  C 0 1 N N N N N N -11.803 29.626 17.368 -3.602 0.457  -0.391 CA3  CY5 14 
CY5 C    C    C 0 1 N N N N N N -11.415 28.437 16.517 -4.215 1.134  0.808  C    CY5 15 
CY5 O    O    O 0 1 N N N N N N -11.910 27.353 16.831 -3.512 1.727  1.592  O    CY5 16 
CY5 C1   C1   C 0 1 N N S N N N -11.287 32.012 16.969 -1.236 -0.349 0.412  C1   CY5 17 
CY5 CA1  CA1  C 0 1 N N R N N N -12.650 32.430 16.482 -1.357 -1.772 -0.137 CA1  CY5 18 
CY5 N    N    N 0 1 N N N N N N -13.524 32.369 17.688 -0.979 -1.783 -1.556 N    CY5 19 
CY5 CB1  CB1  C 0 1 N N N N N N -12.541 33.873 15.965 -0.426 -2.701 0.645  CB1  CY5 20 
CY5 SG   SG   S 0 1 N N N N N N -14.153 34.499 15.414 -0.568 -4.388 -0.005 SG   CY5 21 
CY5 OXT  OXT  O 0 1 N Y N N N N -10.740 28.533 15.679 -5.541 1.079  1.005  OXT  CY5 22 
CY5 HD1  HD1  H 0 1 N N N N N N -6.666  34.544 19.297 2.807  0.137  -2.131 HD1  CY5 23 
CY5 HE1  HE1  H 0 1 N N N N N N -4.649  33.974 20.637 4.874  -0.848 -1.228 HE1  CY5 24 
CY5 HOH  HOH  H 0 1 N N N N N N -2.891  31.537 20.054 6.772  0.253  0.816  HOH  CY5 25 
CY5 HE2  HE2  H 0 1 N N N N N N -4.875  29.911 19.244 4.515  1.606  2.252  HE2  CY5 26 
CY5 HD2  HD2  H 0 1 N N N N N N -6.873  30.483 17.897 2.445  2.583  1.345  HD2  CY5 27 
CY5 HB21 1HB2 H 0 0 N N N N N N -8.352  33.823 18.308 1.128  3.041  -0.640 HB21 CY5 28 
CY5 HB22 2HB2 H 0 0 N N N N N N -7.592  32.744 16.821 1.278  2.019  -2.089 HB22 CY5 29 
CY5 HA31 1HA3 H 0 0 N N N N N N -11.849 29.274 18.409 -3.950 0.944  -1.301 HA31 CY5 30 
CY5 HA32 2HA3 H 0 0 N N N N N N -12.751 29.987 16.943 -3.897 -0.592 -0.405 HA32 CY5 31 
CY5 HXT  HXT  H 0 1 N Y N N N N -10.618 27.684 15.271 -5.888 1.529  1.787  HXT  CY5 32 
CY5 H1   H1   H 0 1 N N N N N N -12.274 31.895 16.497 -1.473 -0.337 1.476  H1   CY5 33 
CY5 HA1  HA1  H 0 1 N N N N N N -13.046 31.799 15.673 -2.385 -2.116 -0.032 HA1  CY5 34 
CY5 HN1  1HN  H 0 1 N N N N N N -12.956 32.355 18.511 -1.629 -1.243 -2.108 HN1  CY5 35 
CY5 HN2  2HN  H 0 1 N N N N N N -14.121 33.171 17.708 -0.035 -1.449 -1.682 HN2  CY5 36 
CY5 HB11 1HB1 H 0 0 N N N N N N -12.169 34.515 16.777 0.603  -2.356 0.540  HB11 CY5 37 
CY5 HB12 2HB1 H 0 0 N N N N N N -11.851 33.885 15.108 -0.706 -2.693 1.699  HB12 CY5 38 
CY5 HSG  HSG  H 0 1 N N N N N N -14.935 34.649 16.442 0.290  -5.082 0.763  HSG  CY5 39 
# 
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 
CY5 CD1 CG2  SING Y N 1  
CY5 CD1 CE1  DOUB Y N 2  
CY5 CD1 HD1  SING N N 3  
CY5 CE1 CZ   SING Y N 4  
CY5 CE1 HE1  SING N N 5  
CY5 CZ  CE2  DOUB Y N 6  
CY5 CZ  OH   SING N N 7  
CY5 OH  HOH  SING N N 8  
CY5 CE2 CD2  SING Y N 9  
CY5 CE2 HE2  SING N N 10 
CY5 CD2 CG2  DOUB Y N 11 
CY5 CD2 HD2  SING N N 12 
CY5 CG2 CB2  SING N N 13 
CY5 CB2 CA2  SING N N 14 
CY5 CB2 HB21 SING N N 15 
CY5 CB2 HB22 SING N N 16 
CY5 CA2 N2   DOUB N N 17 
CY5 CA2 C2   SING N N 18 
CY5 N2  C1   SING N N 19 
CY5 C2  N3   SING N N 20 
CY5 C2  O2   DOUB N N 21 
CY5 N3  C1   SING N N 22 
CY5 N3  CA3  SING N N 23 
CY5 CA3 C    SING N N 24 
CY5 CA3 HA31 SING N N 25 
CY5 CA3 HA32 SING N N 26 
CY5 C   O    DOUB N N 27 
CY5 C   OXT  SING N N 28 
CY5 C1  CA1  SING N N 29 
CY5 C1  H1   SING N N 30 
CY5 CA1 CB1  SING N N 31 
CY5 CA1 N    SING N N 32 
CY5 CA1 HA1  SING N N 33 
CY5 N   HN1  SING N N 34 
CY5 N   HN2  SING N N 35 
CY5 CB1 SG   SING N N 36 
CY5 CB1 HB11 SING N N 37 
CY5 CB1 HB12 SING N N 38 
CY5 SG  HSG  SING N N 39 
CY5 OXT HXT  SING N N 40 
# 
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 
CY5 SMILES           ACDLabs              10.04 "O=C1C(=NC(N1CC(=O)O)C(N)CS)Cc2ccc(O)cc2"                                                                                                 
CY5 SMILES_CANONICAL CACTVS               3.341 "N[C@@H](CS)[C@H]1N=C(Cc2ccc(O)cc2)C(=O)N1CC(O)=O"                                                                                        
CY5 SMILES           CACTVS               3.341 "N[CH](CS)[CH]1N=C(Cc2ccc(O)cc2)C(=O)N1CC(O)=O"                                                                                           
CY5 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "c1cc(ccc1CC2=NC(N(C2=O)CC(=O)O)[C@H](CS)N)O"                                                                                             
CY5 SMILES           "OpenEye OEToolkits" 1.5.0 "c1cc(ccc1CC2=NC(N(C2=O)CC(=O)O)C(CS)N)O"                                                                                                 
CY5 InChI            InChI                1.03  "InChI=1S/C14H17N3O4S/c15-10(7-22)13-16-11(14(21)17(13)6-12(19)20)5-8-1-3-9(18)4-2-8/h1-4,10,13,18,22H,5-7,15H2,(H,19,20)/t10-,13-/m0/s1" 
CY5 InChIKey         InChI                1.03  HBCPMVTWUFZRTI-GWCFXTLKSA-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 
CY5 "SYSTEMATIC NAME" ACDLabs              10.04 "[(2S)-2-[(1R)-1-amino-2-sulfanylethyl]-4-(4-hydroxybenzyl)-5-oxo-2,5-dihydro-1H-imidazol-1-yl]acetic acid" 
CY5 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "2-[2-[(1R)-1-amino-2-sulfanyl-ethyl]-4-[(4-hydroxyphenyl)methyl]-5-oxo-2H-imidazol-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 
CY5 "Create component"  2007-05-22 RCSB 
CY5 "Modify descriptor" 2011-06-04 RCSB 
CY5 "Initial release"   2026-02-18 RCSB 
# 
