data_QYG # _chem_comp.id QYG _chem_comp.name "{(4E)-2-[(1S)-1,4-diamino-4-oxobutyl]-4-[(4-hydroxyphenyl)methylidene]-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 "C16 H18 N4 O5" _chem_comp.mon_nstd_parent_comp_id "GLN, TYR, GLY" _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2019-01-16 _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 346.338 _chem_comp.one_letter_code ? _chem_comp.three_letter_code QYG _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 6J1B _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site PDBJ # 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 QYG C3 C3 C 0 1 N N N Y N Y -15.000 -34.888 -3.263 1.457 2.578 -0.087 C3 QYG 1 QYG O3 O O 0 1 N N N Y N Y -14.918 -35.603 -2.182 1.396 1.998 -1.145 O QYG 2 QYG CA3 CA3 C 0 1 N N N Y N N -16.062 -34.848 -4.249 0.893 1.939 1.156 CA3 QYG 3 QYG N3 N3 N 0 1 N N N Y N N -15.840 -33.988 -5.348 0.332 0.628 0.819 N3 QYG 4 QYG C1 C1 C 0 1 N N N Y N N -14.982 -34.162 -6.441 1.008 -0.560 0.837 C1 QYG 5 QYG CA1 CA1 C 0 1 N N S Y N N -14.081 -35.363 -6.469 2.460 -0.706 1.214 CA1 QYG 6 QYG CB1 CB1 C 0 1 N N N N N N -12.960 -35.255 -7.505 3.319 -0.687 -0.052 CB1 QYG 7 QYG CG1 CG1 C 0 1 N N N N N N -12.100 -36.539 -7.543 4.799 -0.709 0.336 CG1 QYG 8 QYG CD3 CD3 C 0 1 N N N N N N -10.914 -36.200 -8.481 5.646 -0.691 -0.910 CD3 QYG 9 QYG N1 N N 0 1 N N N Y Y N -14.919 -36.429 -6.978 2.657 -1.979 1.921 N QYG 10 QYG C2 C2 C 0 1 N N N Y N N -16.670 -32.941 -5.683 -0.943 0.386 0.442 C2 QYG 11 QYG O2 O2 O 0 1 N N N Y N N -17.689 -32.661 -4.987 -1.843 1.197 0.316 O2 QYG 12 QYG CA2 CA2 C 0 1 N N N Y N N -16.165 -32.406 -6.955 -1.012 -1.068 0.217 CA2 QYG 13 QYG N2 N2 N 0 1 N N N Y N N -15.099 -33.231 -7.437 0.241 -1.545 0.489 N2 QYG 14 QYG CB2 CB2 C 0 1 N N N N N N -16.585 -31.357 -7.833 -2.111 -1.797 -0.182 CB2 QYG 15 QYG CG2 CG2 C 0 1 Y N N N N N -17.664 -30.334 -7.694 -3.427 -1.158 -0.251 CG2 QYG 16 QYG CD2 CD2 C 0 1 Y N N N N N -18.504 -30.163 -6.585 -4.315 -1.488 -1.285 CD2 QYG 17 QYG CE2 CE2 C 0 1 Y N N N N N -19.554 -29.182 -6.550 -5.546 -0.886 -1.345 CE2 QYG 18 QYG CZ CZ C 0 1 Y N N N N N -19.736 -28.416 -7.701 -5.914 0.048 -0.383 CZ QYG 19 QYG OH OH O 0 1 N N N N N N -20.742 -27.493 -7.749 -7.134 0.640 -0.448 OH QYG 20 QYG CE1 CE1 C 0 1 Y N N N N N -18.897 -28.648 -8.823 -5.038 0.379 0.645 CE1 QYG 21 QYG CD1 CD1 C 0 1 Y N N N N N -17.901 -29.590 -8.822 -3.806 -0.220 0.719 CD1 QYG 22 QYG NE1 NE1 N 0 1 N N N N N N -9.719 -36.316 -7.943 6.990 -0.706 -0.812 NE1 QYG 23 QYG OE1 OE1 O 0 1 N N N N N N -11.078 -35.863 -9.672 5.118 -0.662 -2.001 OE1 QYG 24 QYG OXT OXT O 0 1 N Y N Y N Y -13.804 -33.968 -3.267 2.031 3.789 -0.017 OXT QYG 25 QYG HA31 H1 H 0 1 N N N Y N N -16.982 -34.520 -3.743 1.686 1.816 1.893 H1 QYG 26 QYG HA32 H2 H 0 1 N N N Y N N -16.201 -35.867 -4.639 0.109 2.574 1.568 H2 QYG 27 QYG HA1 H3 H 0 1 N N N Y N N -13.677 -35.588 -5.471 2.751 0.119 1.863 H3 QYG 28 QYG H4 H4 H 0 1 N N N N N N -12.316 -34.401 -7.248 3.090 -1.562 -0.660 H4 QYG 29 QYG H5 H5 H 0 1 N N N N N N -13.405 -35.093 -8.498 3.107 0.218 -0.622 H5 QYG 30 QYG H6 H6 H 0 1 N N N N N N -12.682 -37.382 -7.944 5.029 0.166 0.945 H6 QYG 31 QYG H7 H7 H 0 1 N N N N N N -11.737 -36.791 -6.536 5.012 -1.614 0.906 H7 QYG 32 QYG H H8 H 0 1 N N N Y Y N -15.690 -36.573 -6.357 2.150 -1.990 2.793 H8 QYG 33 QYG H2 H9 H 0 1 N Y N Y Y N -15.263 -36.179 -7.883 2.394 -2.760 1.339 H9 QYG 34 QYG H11 H11 H 0 1 N N N N N N -16.025 -31.294 -8.755 -2.002 -2.839 -0.442 H11 QYG 35 QYG H12 H12 H 0 1 N N N N N N -18.356 -30.794 -5.721 -4.030 -2.213 -2.033 H12 QYG 36 QYG H13 H13 H 0 1 N N N N N N -20.172 -29.045 -5.675 -6.231 -1.139 -2.141 H13 QYG 37 QYG H14 H14 H 0 1 N N N N N N -21.195 -27.474 -6.914 -7.827 0.165 0.032 H14 QYG 38 QYG H15 H15 H 0 1 N N N N N N -19.050 -28.058 -9.714 -5.331 1.103 1.391 H15 QYG 39 QYG H16 H16 H 0 1 N N N N N N -17.304 -29.746 -9.708 -3.127 0.038 1.518 H16 QYG 40 QYG H17 H17 H 0 1 N N N N N N -8.904 -36.132 -8.492 7.412 -0.729 0.061 H17 QYG 41 QYG H18 H18 H 0 1 N N N N N N -9.626 -36.588 -6.985 7.535 -0.694 -1.614 H18 QYG 42 QYG HXT HXT H 0 1 N Y N Y N Y -13.280 -34.125 -2.490 2.382 4.157 -0.840 HXT QYG 43 # 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 QYG OE1 CD3 DOUB N N 1 QYG CE1 CD1 DOUB Y N 2 QYG CE1 CZ SING Y N 3 QYG CD1 CG2 SING Y N 4 QYG CD3 NE1 SING N N 5 QYG CD3 CG1 SING N N 6 QYG CB2 CG2 SING N N 7 QYG CB2 CA2 DOUB N E 8 QYG OH CZ SING N N 9 QYG CZ CE2 DOUB Y N 10 QYG CG2 CD2 DOUB Y N 11 QYG CG1 CB1 SING N N 12 QYG CB1 CA1 SING N N 13 QYG N2 CA2 SING N N 14 QYG N2 C1 DOUB N N 15 QYG N1 CA1 SING N N 16 QYG CA2 C2 SING N N 17 QYG CD2 CE2 SING Y N 18 QYG CA1 C1 SING N N 19 QYG C1 N3 SING N N 20 QYG C2 N3 SING N N 21 QYG C2 O2 DOUB N N 22 QYG N3 CA3 SING N N 23 QYG CA3 C3 SING N N 24 QYG C3 O3 DOUB N N 25 QYG C3 OXT SING N N 26 QYG CA3 HA31 SING N N 27 QYG CA3 HA32 SING N N 28 QYG CA1 HA1 SING N N 29 QYG CB1 H4 SING N N 30 QYG CB1 H5 SING N N 31 QYG CG1 H6 SING N N 32 QYG CG1 H7 SING N N 33 QYG N1 H SING N N 34 QYG N1 H2 SING N N 35 QYG CB2 H11 SING N N 36 QYG CD2 H12 SING N N 37 QYG CE2 H13 SING N N 38 QYG OH H14 SING N N 39 QYG CE1 H15 SING N N 40 QYG CD1 H16 SING N N 41 QYG NE1 H17 SING N N 42 QYG NE1 H18 SING N N 43 QYG OXT HXT SING N N 44 # 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 QYG SMILES ACDLabs 12.01 "C(=O)(O)CN1C(C(CCC(N)=O)N)=NC(\C1=O)=C\c2ccc(O)cc2" QYG InChI InChI 1.03 "InChI=1S/C16H18N4O5/c17-11(5-6-13(18)22)15-19-12(16(25)20(15)8-14(23)24)7-9-1-3-10(21)4-2-9/h1-4,7,11,21H,5-6,8,17H2,(H2,18,22)(H,23,24)/b12-7+/t11-/m0/s1" QYG InChIKey InChI 1.03 CWJMSFBCFPWHMJ-WBOGTDJTSA-N QYG SMILES_CANONICAL CACTVS 3.385 "N[C@@H](CCC(N)=O)C1=NC(=C/c2ccc(O)cc2)/C(=O)N1CC(O)=O" QYG SMILES CACTVS 3.385 "N[CH](CCC(N)=O)C1=NC(=Cc2ccc(O)cc2)C(=O)N1CC(O)=O" QYG SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "c1cc(ccc1/C=C/2\C(=O)N(C(=N2)[C@H](CCC(=O)N)N)CC(=O)O)O" QYG SMILES "OpenEye OEToolkits" 2.0.6 "c1cc(ccc1C=C2C(=O)N(C(=N2)C(CCC(=O)N)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 QYG "SYSTEMATIC NAME" ACDLabs 12.01 "{(4E)-2-[(1S)-1,4-diamino-4-oxobutyl]-4-[(4-hydroxyphenyl)methylidene]-5-oxo-4,5-dihydro-1H-imidazol-1-yl}acetic acid" QYG "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "2-[(4~{E})-2-[(1~{S})-1,4-bis(azanyl)-4-oxidanylidene-butyl]-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 QYG "Create component" 2019-01-16 PDBJ QYG "Initial release" 2019-11-06 RCSB QYG "Modify backbone" 2023-11-03 PDBE #