data_DYG # _chem_comp.id DYG _chem_comp.name "(3S)-3-amino-3-[(4Z)-1-(carboxymethyl)-4-[(4-hydroxyphenyl)methylidene]-5-oxo-imidazol-2-yl]propanoic acid" _chem_comp.type "L-PEPTIDE LINKING" _chem_comp.pdbx_type ATOMP _chem_comp.formula "C15 H15 N3 O6" _chem_comp.mon_nstd_parent_comp_id "ASP, TYR, GLY" _chem_comp.pdbx_synonyms "CHROMOPHORE (ASP-TYR-GLY)" _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2004-10-25 _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 333.296 _chem_comp.one_letter_code DYG _chem_comp.three_letter_code DYG _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 1XSS _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.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 DYG N1 N N 0 1 N N N Y Y N 21.168 -1.588 9.731 0.966 2.069 -1.657 N DYG 1 DYG OD2 OD2 O 0 1 N N N N N N 22.564 -5.392 8.295 3.446 3.588 1.350 OD2 DYG 2 DYG OD1 OD1 O 0 1 N N N N N N 20.526 -4.677 8.811 3.353 3.198 -0.823 OD1 DYG 3 DYG CG1 CG1 C 0 1 N N N N N N 21.773 -4.636 8.920 3.006 2.889 0.292 CG1 DYG 4 DYG CB1 CB1 C 0 1 N N N N N N 22.488 -3.652 9.826 2.080 1.718 0.495 CB1 DYG 5 DYG CA1 CA1 C 0 1 N N S Y N N 21.533 -2.731 10.569 1.732 1.101 -0.861 CA1 DYG 6 DYG C1 C1 C 0 1 N N N Y N N 22.165 -2.207 11.836 0.907 -0.142 -0.651 C1 DYG 7 DYG N2 N2 N 0 1 N N N Y N N 23.410 -2.321 12.196 -0.380 -0.147 -0.495 N2 DYG 8 DYG N3 N3 N 0 1 N N N Y N N 21.474 -1.502 12.810 1.418 -1.409 -0.606 N3 DYG 9 DYG C2 C2 C 0 1 N N N Y N N 22.322 -1.155 13.852 0.398 -2.273 -0.404 C2 DYG 10 DYG O2 O2 O 0 1 N N N Y N N 21.932 -0.509 14.855 0.465 -3.485 -0.308 O2 DYG 11 DYG CA2 CA2 C 0 1 N N N Y N N 23.579 -1.693 13.415 -0.811 -1.434 -0.329 CA2 DYG 12 DYG CA3 CA3 C 0 1 N N N Y N N 20.069 -1.085 12.834 2.830 -1.769 -0.752 CA3 DYG 13 DYG CB2 CB2 C 0 1 N N N N N N 24.735 -1.522 14.172 -2.107 -1.859 -0.135 CB2 DYG 14 DYG CG2 CG2 C 0 1 Y N N N N N 26.058 -1.900 13.961 -3.183 -0.879 0.023 CG2 DYG 15 DYG CD1 CD1 C 0 1 Y N N N N N 26.459 -2.644 12.816 -4.479 -1.302 0.352 CD1 DYG 16 DYG CD2 CD2 C 0 1 Y N N N N N 27.064 -1.522 14.911 -2.921 0.488 -0.147 CD2 DYG 17 DYG CE1 CE1 C 0 1 Y N N N N N 27.813 -2.998 12.613 -5.482 -0.380 0.498 CE1 DYG 18 DYG CE2 CE2 C 0 1 Y N N N N N 28.415 -1.873 14.703 -3.932 1.401 0.002 CE2 DYG 19 DYG CZ CZ C 0 1 Y N N N N N 28.797 -2.608 13.555 -5.217 0.974 0.322 CZ DYG 20 DYG OH OH O 0 1 N N N N N N 30.090 -2.922 13.387 -6.214 1.883 0.468 OH DYG 21 DYG C3 C C 0 1 N N N Y N Y 19.111 -1.630 13.865 3.491 -1.771 0.602 C DYG 22 DYG O3 O O 0 1 N N N Y N Y 18.125 -0.977 14.191 2.848 -1.500 1.589 O DYG 23 DYG OXT OXT O 0 1 N Y N Y N Y 19.317 -2.871 14.277 4.794 -2.075 0.713 OXT DYG 24 DYG HXT HXT H 0 1 N Y N Y N Y 18.600 -3.142 14.838 5.173 -2.063 1.603 HXT DYG 25 DYG HD2 HD2 H 0 1 N N N N N N 22.067 -5.983 7.742 4.039 4.331 1.170 HD2 DYG 26 DYG HB11 HB11 H 0 0 N N N N N N 23.067 -4.222 10.568 2.570 0.970 1.120 HB11 DYG 27 DYG HB12 HB12 H 0 0 N N N N N N 23.130 -3.023 9.192 1.167 2.057 0.985 HB12 DYG 28 DYG HA1 HA1 H 0 1 N N N Y N N 20.637 -3.318 10.819 2.651 0.842 -1.388 HA1 DYG 29 DYG H HN1 H 0 1 N N N Y Y N 21.085 -0.770 10.300 0.780 1.710 -2.582 HN1 DYG 30 DYG H2 HN2 H 0 1 N Y N Y Y N 21.876 -1.442 9.040 0.110 2.325 -1.189 HN2 DYG 31 DYG HB2 HB2 H 0 1 N N N N N N 24.574 -0.995 15.101 -2.329 -2.916 -0.099 HB2 DYG 32 DYG H1 H1 H 0 1 N N N N N N 26.785 -0.964 15.793 -1.924 0.821 -0.395 H1 DYG 33 DYG HE2 HE2 H 0 1 N N N N N N 29.163 -1.579 15.425 -3.732 2.454 -0.129 HE2 DYG 34 DYG HOH HOH H 0 1 N N N N N N 30.280 -2.996 12.459 -6.310 2.220 1.369 HOH DYG 35 DYG HE1 HE1 H 0 1 N N N N N N 28.097 -3.566 11.739 -6.481 -0.705 0.751 HE1 DYG 36 DYG HD1 HD1 H 0 1 N N N N N N 25.717 -2.943 12.090 -4.686 -2.353 0.488 HD1 DYG 37 DYG HA31 HA31 H 0 0 N N N Y N N 20.083 0.004 12.986 2.908 -2.761 -1.196 HA31 DYG 38 DYG HA32 HA32 H 0 0 N N N Y N N 19.674 -1.489 11.890 3.326 -1.042 -1.396 HA32 DYG 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 DYG N1 CA1 SING N N 1 DYG N1 H SING N N 2 DYG N1 H2 SING N N 3 DYG OD2 HD2 SING N N 4 DYG OD2 CG1 SING N N 5 DYG OD1 CG1 DOUB N N 6 DYG CG1 CB1 SING N N 7 DYG CB1 HB11 SING N N 8 DYG CB1 HB12 SING N N 9 DYG CB1 CA1 SING N N 10 DYG CA1 HA1 SING N N 11 DYG CA1 C1 SING N N 12 DYG C1 N2 DOUB N N 13 DYG C1 N3 SING N N 14 DYG N2 CA2 SING N N 15 DYG N3 C2 SING N N 16 DYG N3 CA3 SING N N 17 DYG C2 CA2 SING N N 18 DYG C2 O2 DOUB N N 19 DYG CA2 CB2 DOUB N Z 20 DYG CA3 HA31 SING N N 21 DYG CA3 HA32 SING N N 22 DYG CA3 C3 SING N N 23 DYG CB2 HB2 SING N N 24 DYG CB2 CG2 SING N N 25 DYG CG2 CD2 DOUB Y N 26 DYG CG2 CD1 SING Y N 27 DYG CD1 CE1 DOUB Y N 28 DYG CD1 HD1 SING N N 29 DYG CD2 H1 SING N N 30 DYG CD2 CE2 SING Y N 31 DYG CE1 CZ SING Y N 32 DYG CE1 HE1 SING N N 33 DYG CE2 HE2 SING N N 34 DYG CE2 CZ DOUB Y N 35 DYG CZ OH SING N N 36 DYG OH HOH SING N N 37 DYG C3 O3 DOUB N N 38 DYG C3 OXT SING N N 39 DYG 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 DYG SMILES ACDLabs 10.04 "O=C(O)CC(N)C1=N/C(C(=O)N1CC(=O)O)=C\c2ccc(O)cc2" DYG SMILES_CANONICAL CACTVS 3.341 "N[C@@H](CC(O)=O)C1=N\C(=C/c2ccc(O)cc2)C(=O)N1CC(O)=O" DYG SMILES CACTVS 3.341 "N[CH](CC(O)=O)C1=NC(=Cc2ccc(O)cc2)C(=O)N1CC(O)=O" DYG SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "c1cc(ccc1\C=C/2\C(=O)N(C(=N2)[C@H](CC(=O)O)N)CC(=O)O)O" DYG SMILES "OpenEye OEToolkits" 1.5.0 "c1cc(ccc1C=C2C(=O)N(C(=N2)C(CC(=O)O)N)CC(=O)O)O" DYG InChI InChI 1.03 "InChI=1S/C15H15N3O6/c16-10(6-12(20)21)14-17-11(15(24)18(14)7-13(22)23)5-8-1-3-9(19)4-2-8/h1-5,10,19H,6-7,16H2,(H,20,21)(H,22,23)/b11-5-/t10-/m0/s1" DYG InChIKey InChI 1.03 PGTRRWBPGBMHIF-QIMWGGGBSA-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 DYG "SYSTEMATIC NAME" ACDLabs 10.04 "(3S)-3-amino-3-{(4Z)-1-(carboxymethyl)-4-[(4-hydroxyphenyl)methylidene]-5-oxo-4,5-dihydro-1H-imidazol-2-yl}propanoic acid" DYG "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(3S)-3-amino-3-[(4Z)-1-(carboxymethyl)-4-[(4-hydroxyphenyl)methylidene]-5-oxo-imidazol-2-yl]propanoic 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 DYG "Create component" 2004-10-25 RCSB DYG "Modify descriptor" 2011-06-04 RCSB DYG "Modify synonyms" 2021-03-01 PDBE DYG "Modify backbone" 2023-11-03 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id DYG _pdbx_chem_comp_synonyms.name "CHROMOPHORE (ASP-TYR-GLY)" _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? #