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 2023-11-03 _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 # 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 #