data_GYC # _chem_comp.id GYC _chem_comp.name "[(4Z)-2-[(1R)-1-AMINO-2-MERCAPTOETHYL]-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 O4 S" _chem_comp.mon_nstd_parent_comp_id "CYS, TYR, GLY" _chem_comp.pdbx_synonyms "CHROMOPHORE (CYS-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 ? _chem_comp.formula_weight 321.352 _chem_comp.one_letter_code CYG _chem_comp.three_letter_code GYC _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 GYC N1 N N 0 1 N N N Y Y N -60.048 -8.465 3.931 -0.951 -2.310 -1.582 N GYC 1 GYC SG1 SG1 S 0 1 N N N N N N -62.583 -10.038 3.163 -2.967 -3.556 0.354 SG1 GYC 2 GYC CB1 CB1 C 0 1 N N N N N N -61.771 -10.091 4.469 -2.084 -1.986 0.565 CB1 GYC 3 GYC CA1 CA1 C 0 1 N N R Y N N -61.169 -8.732 4.814 -1.785 -1.380 -0.808 CA1 GYC 4 GYC C1 C1 C 0 1 N N N Y N N -60.669 -8.609 6.230 -1.051 -0.075 -0.632 C1 GYC 5 GYC N2 N2 N 0 1 N N N Y N N -60.586 -9.529 7.133 0.232 0.028 -0.481 N2 GYC 6 GYC N3 N3 N 0 1 N N N Y N N -60.107 -7.431 6.709 -1.654 1.151 -0.618 N3 GYC 7 GYC C2 C2 C 0 1 N N N Y N N -59.643 -7.615 8.003 -0.700 2.092 -0.442 C2 GYC 8 GYC O2 O2 O 0 1 N N N Y N N -59.093 -6.701 8.659 -0.854 3.298 -0.376 O2 GYC 9 GYC CA2 CA2 C 0 1 N N N Y N N -59.967 -8.998 8.247 0.567 1.347 -0.349 CA2 GYC 10 GYC CA3 CA3 C 0 1 N N N Y N N -59.893 -6.154 5.995 -3.089 1.403 -0.768 CA3 GYC 11 GYC CB2 CB2 C 0 1 N N N N N N -59.654 -9.606 9.454 1.829 1.870 -0.170 CB2 GYC 12 GYC CG2 CG2 C 0 1 Y N N N N N -59.836 -10.912 9.919 2.974 0.975 0.011 CG2 GYC 13 GYC CD1 CD1 C 0 1 Y N N N N N -60.452 -11.944 9.128 2.812 -0.412 -0.123 CD1 GYC 14 GYC CD2 CD2 C 0 1 Y N N N N N -59.372 -11.253 11.239 4.239 1.501 0.313 CD2 GYC 15 GYC CE1 CE1 C 0 1 Y N N N N N -60.598 -13.258 9.625 3.888 -1.245 0.046 CE1 GYC 16 GYC CE2 CE2 C 0 1 Y N N N N N -59.518 -12.573 11.734 5.307 0.658 0.480 CE2 GYC 17 GYC CZ CZ C 0 1 Y N N N N N -60.126 -13.579 10.936 5.139 -0.717 0.351 CZ GYC 18 GYC OH OH O 0 1 N N N N N N -60.239 -14.814 11.440 6.200 -1.546 0.518 OH GYC 19 GYC C3 C C 0 1 N N N Y N Y -60.222 -4.824 6.586 -3.746 1.392 0.588 C GYC 20 GYC O3 O O 0 1 N N N Y N Y -59.678 -3.823 6.169 -3.083 1.194 1.579 O GYC 21 GYC OXT OXT O 0 1 N Y N Y N Y -61.427 -4.889 7.046 -5.067 1.603 0.696 OXT GYC 22 GYC HXT HXT H 0 1 N Y N Y N Y -61.827 -4.028 7.009 -5.443 1.586 1.586 HXT GYC 23 GYC H HN1 H 0 1 N N N Y Y N -59.651 -7.575 4.155 -0.078 -2.490 -1.110 HN1 GYC 24 GYC H2 HN2 H 0 1 N Y N Y Y N -59.355 -9.177 4.047 -1.446 -3.169 -1.768 HN2 GYC 25 GYC HG1 HG1 H 0 1 N N N N N N -62.999 -11.265 3.053 -3.160 -3.967 1.620 HG1 GYC 26 GYC HB11 HB11 H 0 0 N N N N N N -62.438 -10.400 5.287 -2.702 -1.296 1.139 HB11 GYC 27 GYC HB12 HB12 H 0 0 N N N N N N -60.955 -10.819 4.349 -1.149 -2.163 1.096 HB12 GYC 28 GYC HA1 HA1 H 0 1 N N N Y N N -61.989 -8.009 4.692 -2.720 -1.203 -1.338 HA1 GYC 29 GYC HA31 HA31 H 0 0 N N N Y N N -58.813 -6.118 5.789 -3.240 2.376 -1.237 HA31 GYC 30 GYC HA32 HA32 H 0 0 N N N Y N N -60.510 -6.226 5.087 -3.531 0.626 -1.392 HA32 GYC 31 GYC HB2 HB2 H 0 1 N N N N N N -59.181 -8.948 10.168 1.974 2.940 -0.162 HB2 GYC 32 GYC HD1 HD1 H 0 1 N N N N N N -60.809 -11.710 8.136 1.842 -0.823 -0.360 HD1 GYC 33 GYC HD2 HD2 H 0 1 N N N N N N -58.909 -10.497 11.856 4.371 2.568 0.413 HD2 GYC 34 GYC HE1 HE1 H 0 1 N N N N N N -61.065 -14.018 9.016 3.764 -2.312 -0.057 HE1 GYC 35 GYC HE2 HE2 H 0 1 N N N N N N -59.164 -12.816 12.725 6.281 1.062 0.712 HE2 GYC 36 GYC HOH HOH H 0 1 N N N N N N -59.872 -14.834 12.316 6.691 -1.725 -0.295 HOH GYC 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 GYC N1 CA1 SING N N 1 GYC N1 H SING N N 2 GYC N1 H2 SING N N 3 GYC SG1 CB1 SING N N 4 GYC SG1 HG1 SING N N 5 GYC CB1 CA1 SING N N 6 GYC CB1 HB11 SING N N 7 GYC CB1 HB12 SING N N 8 GYC CA1 C1 SING N N 9 GYC CA1 HA1 SING N N 10 GYC C1 N2 DOUB N N 11 GYC C1 N3 SING N N 12 GYC N2 CA2 SING N N 13 GYC N3 C2 SING N N 14 GYC N3 CA3 SING N N 15 GYC C2 O2 DOUB N N 16 GYC C2 CA2 SING N N 17 GYC CA2 CB2 DOUB N Z 18 GYC CA3 C3 SING N N 19 GYC CA3 HA31 SING N N 20 GYC CA3 HA32 SING N N 21 GYC CB2 CG2 SING N N 22 GYC CB2 HB2 SING N N 23 GYC CG2 CD1 DOUB Y N 24 GYC CG2 CD2 SING Y N 25 GYC CD1 CE1 SING Y N 26 GYC CD1 HD1 SING N N 27 GYC CD2 CE2 DOUB Y N 28 GYC CD2 HD2 SING N N 29 GYC CE1 CZ DOUB Y N 30 GYC CE1 HE1 SING N N 31 GYC CE2 CZ SING Y N 32 GYC CE2 HE2 SING N N 33 GYC CZ OH SING N N 34 GYC OH HOH SING N N 35 GYC C3 O3 DOUB N N 36 GYC C3 OXT SING N N 37 GYC 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 GYC SMILES ACDLabs 12.01 "O=C1C(\N=C(N1CC(=O)O)C(N)CS)=C\c2ccc(O)cc2" GYC InChI InChI 1.03 "InChI=1S/C14H15N3O4S/c15-10(7-22)13-16-11(14(21)17(13)6-12(19)20)5-8-1-3-9(18)4-2-8/h1-5,10,18,22H,6-7,15H2,(H,19,20)/b11-5-/t10-/m0/s1" GYC InChIKey InChI 1.03 YINRVYIMXSNUJH-QIMWGGGBSA-N GYC SMILES_CANONICAL CACTVS 3.385 "N[C@@H](CS)C1=N\C(=C/c2ccc(O)cc2)C(=O)N1CC(O)=O" GYC SMILES CACTVS 3.385 "N[CH](CS)C1=NC(=Cc2ccc(O)cc2)C(=O)N1CC(O)=O" GYC SMILES_CANONICAL "OpenEye OEToolkits" 1.7.5 "c1cc(ccc1/C=C\2/C(=O)N(C(=N2)[C@H](CS)N)CC(=O)O)O" GYC SMILES "OpenEye OEToolkits" 1.7.5 "c1cc(ccc1C=C2C(=O)N(C(=N2)C(CS)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 GYC "SYSTEMATIC NAME" ACDLabs 12.01 "[(4Z)-2-[(1R)-1-amino-2-sulfanylethyl]-4-(4-hydroxybenzylidene)-5-oxo-4,5-dihydro-1H-imidazol-1-yl]acetic acid" GYC "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.2 "2-[(4Z)-2-[(1R)-1-azanyl-2-sulfanyl-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 GYC "Create component" 2006-05-30 RCSB GYC "Modify descriptor" 2011-06-04 RCSB GYC "Other modification" 2011-07-19 RCSB GYC "Modify descriptor" 2012-01-05 RCSB GYC "Modify coordinates" 2012-01-05 RCSB GYC "Modify synonyms" 2020-06-05 PDBE GYC "Modify backbone" 2023-11-03 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id GYC _pdbx_chem_comp_synonyms.name "CHROMOPHORE (CYS-TYR-GLY)" _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? #