data_GYS # _chem_comp.id GYS _chem_comp.name "[(4Z)-2-(1-AMINO-2-HYDROXYETHYL)-4-(4-HYDROXYBENZYLIDENE)-5-OXO-4,5-DIHYDRO-1H-IMIDAZOL-1-YL]ACETIC ACID" _chem_comp.type "L-PEPTIDE LINKING" _chem_comp.pdbx_type ATOMP _chem_comp.formula "C14 H15 N3 O5" _chem_comp.mon_nstd_parent_comp_id "SER, TYR, GLY" _chem_comp.pdbx_synonyms "CHROMOPHORE (SER-TYR-GLY)" _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2006-05-30 _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 CSY _chem_comp.formula_weight 305.286 _chem_comp.one_letter_code SYG _chem_comp.three_letter_code GYS _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 ? _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 GYS N1 N N 0 1 N N N Y Y N 93.840 63.080 76.236 -0.905 -2.651 -1.481 N GYS 1 GYS OG1 OG1 O 0 1 N N N N N N 96.724 64.140 77.107 -2.737 -3.602 0.550 OG1 GYS 2 GYS CB1 CB1 C 0 1 N N N N N N 95.743 63.226 77.752 -2.043 -2.358 0.667 CB1 GYS 3 GYS CA1 CA1 C 0 1 N N R Y N N 94.980 62.365 76.779 -1.808 -1.772 -0.726 CA1 GYS 4 GYS C1 C1 C 0 1 N N N Y N N 94.482 61.078 77.392 -1.188 -0.405 -0.599 C1 GYS 5 GYS N2 N2 N 0 1 N N N Y N N 94.628 60.694 78.619 0.083 -0.188 -0.465 N2 GYS 6 GYS N3 N3 N 0 1 N N N Y N N 93.757 60.111 76.689 -1.892 0.766 -0.614 N3 GYS 7 GYS C2 C2 C 0 1 N N N Y N N 93.435 59.046 77.535 -1.021 1.790 -0.477 C2 GYS 8 GYS O2 O2 O 0 1 N N N Y N N 92.777 58.045 77.152 -1.277 2.980 -0.446 O2 GYS 9 GYS CA2 CA2 C 0 1 N N N Y N N 94.010 59.468 78.779 0.306 1.158 -0.376 CA2 GYS 10 GYS CA3 CA3 C 0 1 N N N Y N N 93.335 60.118 75.266 -3.345 0.890 -0.756 CA3 GYS 11 GYS CB2 CB2 C 0 1 N N N N N N 93.904 58.685 79.922 1.520 1.792 -0.227 CB2 GYS 12 GYS CG2 CG2 C 0 1 Y N N N N N 94.344 58.890 81.223 2.739 1.003 -0.034 CG2 GYS 13 GYS CD1 CD1 C 0 1 Y N N N N N 95.078 60.074 81.612 3.954 1.643 0.249 CD1 GYS 14 GYS CD2 CD2 C 0 1 Y N N N N N 94.039 57.900 82.243 2.695 -0.396 -0.125 CD2 GYS 15 GYS CE1 CE1 C 0 1 Y N N N N N 95.493 60.275 82.958 5.092 0.900 0.429 CE1 GYS 16 GYS CE2 CE2 C 0 1 Y N N N N N 94.454 58.110 83.594 3.839 -1.128 0.057 CE2 GYS 17 GYS CZ CZ C 0 1 Y N N N N N 95.180 59.300 83.954 5.043 -0.487 0.331 CZ GYS 18 GYS OH OH O 0 1 N N N N N N 95.560 59.475 85.225 6.173 -1.217 0.510 OH GYS 19 GYS C3 C C 0 1 N N N Y N Y 93.494 58.960 74.351 -3.987 0.866 0.607 C GYS 20 GYS O3 O O 0 1 N N N Y N Y 92.748 58.822 73.406 -3.301 0.756 1.596 O GYS 21 GYS OXT OXT O 0 1 N Y N Y N Y 94.756 58.689 74.385 -5.320 0.966 0.723 OXT GYS 22 GYS H HN1 H 0 1 N N N Y Y N 93.350 62.490 75.594 -0.015 -2.742 -1.015 HN1 GYS 23 GYS H2 HN2 H 0 1 N Y N Y Y N 93.227 63.344 76.980 -1.327 -3.555 -1.637 HN2 GYS 24 GYS HA1 HA1 H 0 1 N N N Y N N 95.658 62.105 75.953 -2.760 -1.691 -1.252 HA1 GYS 25 GYS HB11 HB11 H 0 0 N N N N N N 96.287 62.567 78.445 -2.641 -1.663 1.258 HB11 GYS 26 GYS HB12 HB12 H 0 0 N N N N N N 95.021 63.835 78.316 -1.084 -2.522 1.159 HB12 GYS 27 GYS HG1 HG1 H 0 1 N N N N N N 97.168 64.651 77.774 -2.920 -4.031 1.397 HG1 GYS 28 GYS HB2 HB2 H 0 1 N N N N N N 93.387 57.749 79.772 1.573 2.870 -0.253 HB2 GYS 29 GYS HD2 HD2 H 0 1 N N N N N N 93.497 57.004 81.979 1.761 -0.895 -0.338 HD2 GYS 30 GYS HE2 HE2 H 0 1 N N N N N N 94.222 57.373 84.348 3.807 -2.205 -0.013 HE2 GYS 31 GYS HOH HOH H 0 1 N N N N N N 95.271 58.736 85.747 6.327 -1.484 1.427 HOH GYS 32 GYS HE1 HE1 H 0 1 N N N N N N 96.044 61.164 83.227 6.029 1.392 0.647 HE1 GYS 33 GYS HD1 HD1 H 0 1 N N N N N N 95.315 60.819 80.867 3.994 2.720 0.324 HD1 GYS 34 GYS HA31 HA31 H 0 0 N N N Y N N 92.259 60.347 75.274 -3.582 1.831 -1.253 HA31 GYS 35 GYS HA32 HA32 H 0 0 N N N Y N N 93.883 60.948 74.796 -3.724 0.060 -1.352 HA32 GYS 36 GYS HXT HXT H 0 1 N Y N Y N Y 95.031 58.355 73.539 -5.686 0.946 1.618 HXT GYS 37 # 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 GYS N1 CA1 SING N N 1 GYS N1 H SING N N 2 GYS N1 H2 SING N N 3 GYS OG1 CB1 SING N N 4 GYS OG1 HG1 SING N N 5 GYS CB1 CA1 SING N N 6 GYS CB1 HB11 SING N N 7 GYS CB1 HB12 SING N N 8 GYS CA1 C1 SING N N 9 GYS CA1 HA1 SING N N 10 GYS C1 N2 DOUB N N 11 GYS C1 N3 SING N N 12 GYS N2 CA2 SING N N 13 GYS N3 C2 SING N N 14 GYS N3 CA3 SING N N 15 GYS C2 CA2 SING N N 16 GYS C2 O2 DOUB N N 17 GYS CA2 CB2 DOUB N Z 18 GYS CA3 C3 SING N N 19 GYS CA3 HA31 SING N N 20 GYS CA3 HA32 SING N N 21 GYS CB2 CG2 SING N N 22 GYS CB2 HB2 SING N N 23 GYS CG2 CD2 DOUB Y N 24 GYS CG2 CD1 SING Y N 25 GYS CD1 CE1 DOUB Y N 26 GYS CD1 HD1 SING N N 27 GYS CD2 CE2 SING Y N 28 GYS CD2 HD2 SING N N 29 GYS CE1 CZ SING Y N 30 GYS CE1 HE1 SING N N 31 GYS CE2 CZ DOUB Y N 32 GYS CE2 HE2 SING N N 33 GYS CZ OH SING N N 34 GYS OH HOH SING N N 35 GYS C3 O3 DOUB N N 36 GYS C3 OXT SING N N 37 GYS OXT HXT SING N N 38 # 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 GYS SMILES ACDLabs 12.01 "O=C1C(\N=C(N1CC(=O)O)C(N)CO)=C\c2ccc(O)cc2" GYS InChI InChI 1.03 "InChI=1S/C14H15N3O5/c15-10(7-18)13-16-11(14(22)17(13)6-12(20)21)5-8-1-3-9(19)4-2-8/h1-5,10,18-19H,6-7,15H2,(H,20,21)/b11-5-/t10-/m0/s1" GYS InChIKey InChI 1.03 XSUILVORURXWDH-QIMWGGGBSA-N GYS SMILES_CANONICAL CACTVS 3.385 "N[C@@H](CO)C1=N\C(=C/c2ccc(O)cc2)C(=O)N1CC(O)=O" GYS SMILES CACTVS 3.385 "N[CH](CO)C1=NC(=Cc2ccc(O)cc2)C(=O)N1CC(O)=O" GYS SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "c1cc(ccc1/C=C\2/C(=O)N(C(=N2)[C@H](CO)N)CC(=O)O)O" GYS SMILES "OpenEye OEToolkits" 1.7.6 "c1cc(ccc1C=C2C(=O)N(C(=N2)C(CO)N)CC(=O)O)O" # 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 GYS "SYSTEMATIC NAME" ACDLabs 12.01 "[(4Z)-2-[(1R)-1-amino-2-hydroxyethyl]-4-(4-hydroxybenzylidene)-5-oxo-4,5-dihydro-1H-imidazol-1-yl]acetic acid" GYS "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "2-[(4Z)-2-[(1R)-1-azanyl-2-oxidanyl-ethyl]-4-[(4-hydroxyphenyl)methylidene]-5-oxidanylidene-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 GYS "Create component" 2006-05-30 RCSB GYS "Modify descriptor" 2011-06-04 RCSB GYS "Other modification" 2015-01-20 RCSB GYS "Modify synonyms" 2021-03-01 PDBE GYS "Modify backbone" 2023-11-03 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id GYS _pdbx_chem_comp_synonyms.name "CHROMOPHORE (SER-TYR-GLY)" _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? #