data_PQ4 # _chem_comp.id PQ4 _chem_comp.name "(2Z)-2-amino-3-(4-hydroxyphenyl)prop-2-enoic acid" _chem_comp.type "peptide linking" _chem_comp.pdbx_type ATOMP _chem_comp.formula "C9 H9 N O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2019-08-16 _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 179.173 _chem_comp.one_letter_code ? _chem_comp.three_letter_code PQ4 _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 6U1A _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 PQ4 N N1 N 0 1 N N N Y Y N 14.700 0.370 4.092 1.390 1.433 0.517 N PQ4 1 PQ4 CA C1 C 0 1 N N N Y N N 14.608 1.724 3.804 1.802 0.153 0.131 CA PQ4 2 PQ4 CB C2 C 0 1 N N N N N N 13.714 2.725 3.816 0.883 -0.822 -0.070 CB PQ4 3 PQ4 CG C3 C 0 1 Y N N N N N 12.342 2.943 4.238 -0.550 -0.494 -0.064 CG PQ4 4 PQ4 CD1 C4 C 0 1 Y N N N N N 11.832 2.275 5.311 -1.490 -1.462 0.307 CD1 PQ4 5 PQ4 CE1 C5 C 0 1 Y N N N N N 10.524 2.499 5.710 -2.831 -1.150 0.311 CE1 PQ4 6 PQ4 CZ C6 C 0 1 Y N N N N N 9.748 3.406 4.996 -3.251 0.124 -0.054 CZ PQ4 7 PQ4 OH O1 O 0 1 N N N N N N 8.464 3.633 5.353 -4.575 0.427 -0.049 OH PQ4 8 PQ4 CE2 C7 C 0 1 Y N N N N N 10.261 4.094 3.898 -2.322 1.089 -0.423 CE2 PQ4 9 PQ4 CD2 C8 C 0 1 Y N N N N N 11.572 3.868 3.533 -0.978 0.789 -0.424 CD2 PQ4 10 PQ4 C C9 C 0 1 N N N Y N Y 15.902 2.009 3.197 3.228 -0.134 -0.057 C PQ4 11 PQ4 O O2 O 0 1 N N N Y N Y 15.848 2.827 2.299 3.586 -1.247 -0.392 O PQ4 12 PQ4 OXT O3 O 0 1 N Y N Y N Y 17.086 1.523 3.633 4.143 0.837 0.143 OXT PQ4 13 PQ4 H H1 H 0 1 N N N Y Y N 13.850 0.061 4.520 0.537 1.554 0.962 H PQ4 14 PQ4 H2 H2 H 0 1 N Y N Y Y N 14.852 -0.141 3.246 1.960 2.198 0.343 H2 PQ4 15 PQ4 HB2 H3 H 0 1 N N N N N N 14.135 3.624 3.391 1.204 -1.840 -0.234 HB2 PQ4 16 PQ4 HD1 H4 H 0 1 N N N N N N 12.448 1.571 5.851 -1.164 -2.452 0.590 HD1 PQ4 17 PQ4 HE1 H5 H 0 1 N N N N N N 10.114 1.977 6.562 -3.558 -1.896 0.597 HE1 PQ4 18 PQ4 HH H6 H 0 1 N N N N N N 8.247 3.103 6.111 -4.896 0.776 0.794 HH PQ4 19 PQ4 HE2 H7 H 0 1 N N N N N N 9.646 4.789 3.345 -2.654 2.077 -0.706 HE2 PQ4 20 PQ4 HD2 H8 H 0 1 N N N N N N 12.002 4.407 2.702 -0.256 1.539 -0.711 HD2 PQ4 21 PQ4 HXT H9 H 0 1 N Y N Y N Y 17.793 1.918 3.137 5.071 0.601 0.007 HXT PQ4 22 # 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 PQ4 O C DOUB N N 1 PQ4 C CA SING N N 2 PQ4 CD2 CE2 DOUB Y N 3 PQ4 CD2 CG SING Y N 4 PQ4 CA CB DOUB N Z 5 PQ4 CA N SING N N 6 PQ4 CB CG SING N N 7 PQ4 CE2 CZ SING Y N 8 PQ4 CG CD1 DOUB Y N 9 PQ4 CZ OH SING N N 10 PQ4 CZ CE1 DOUB Y N 11 PQ4 CD1 CE1 SING Y N 12 PQ4 C OXT SING N N 13 PQ4 N H SING N N 14 PQ4 N H2 SING N N 15 PQ4 CB HB2 SING N N 16 PQ4 CD1 HD1 SING N N 17 PQ4 CE1 HE1 SING N N 18 PQ4 OH HH SING N N 19 PQ4 CE2 HE2 SING N N 20 PQ4 CD2 HD2 SING N N 21 PQ4 OXT HXT SING N N 22 # 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 PQ4 SMILES ACDLabs 12.01 "N\C(=C/c1ccc(O)cc1)C(O)=O" PQ4 InChI InChI 1.03 "InChI=1S/C9H9NO3/c10-8(9(12)13)5-6-1-3-7(11)4-2-6/h1-5,11H,10H2,(H,12,13)/b8-5-" PQ4 InChIKey InChI 1.03 VWVGLOXKDVGAFA-YVMONPNESA-N PQ4 SMILES_CANONICAL CACTVS 3.385 "N\C(=C/c1ccc(O)cc1)C(O)=O" PQ4 SMILES CACTVS 3.385 "NC(=Cc1ccc(O)cc1)C(O)=O" PQ4 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1cc(ccc1/C=C(/C(=O)O)\N)O" PQ4 SMILES "OpenEye OEToolkits" 2.0.7 "c1cc(ccc1C=C(C(=O)O)N)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 PQ4 "SYSTEMATIC NAME" ACDLabs 12.01 "(2Z)-2-amino-3-(4-hydroxyphenyl)prop-2-enoic acid" PQ4 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "(~{Z})-2-azanyl-3-(4-hydroxyphenyl)prop-2-enoic 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 PQ4 "Create component" 2019-08-16 RCSB PQ4 "Initial release" 2020-04-22 RCSB PQ4 "Modify backbone" 2023-11-03 PDBE #