data_2QY # _chem_comp.id 2QY _chem_comp.name "(2Z)-3-(4-hydroxyphenyl)-2-(methylamino)prop-2-enoic acid" _chem_comp.type "PEPTIDE LINKING" _chem_comp.pdbx_type ATOMP _chem_comp.formula "C10 H11 N O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2014-01-09 _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 193.199 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 2QY _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag Y _chem_comp.pdbx_ideal_coordinates_details Corina _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 4NVU _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 2QY OH OH O 0 1 N N N N N N 89.711 -4.823 52.442 -4.726 -0.502 0.046 OH 2QY 1 2QY N N N 0 1 N N N Y Y N 88.099 -8.405 47.098 1.290 -1.245 -0.386 N 2QY 2 2QY CN CN C 0 1 N N N N N N 89.379 -8.525 46.405 2.319 -2.287 -0.375 CN 2QY 3 2QY CA CA C 0 1 N N N Y N N 87.483 -7.100 46.767 1.631 0.079 -0.089 CA 2QY 4 2QY C C C 0 1 N N N Y N Y 86.759 -7.096 45.424 3.039 0.449 0.101 C 2QY 5 2QY O O O 0 1 N N N Y N Y 85.604 -6.607 45.346 3.908 -0.396 -0.001 O 2QY 6 2QY CB CB C 0 1 N N N N N N 87.429 -5.897 47.438 0.663 1.019 0.024 CB 2QY 7 2QY CG CG C 0 1 Y N N N N N 88.039 -5.586 48.784 -0.752 0.620 0.030 CG 2QY 8 2QY CD2 CD2 C 0 1 Y N N N N N 87.382 -5.959 49.960 -1.130 -0.618 0.563 CD2 2QY 9 2QY CD1 CD1 C 0 1 Y N N N N N 89.241 -4.909 48.827 -1.726 1.478 -0.492 CD1 2QY 10 2QY CE2 CE2 C 0 1 Y N N N N N 87.961 -5.713 51.188 -2.457 -0.987 0.566 CE2 2QY 11 2QY CE1 CE1 C 0 1 Y N N N N N 89.792 -4.627 50.050 -3.050 1.099 -0.484 CE1 2QY 12 2QY CZ CZ C 0 1 Y N N N N N 89.164 -5.050 51.220 -3.419 -0.133 0.041 CZ 2QY 13 2QY H82 H82 H 0 1 N N N N N N 89.839 -9.494 46.649 3.091 -2.043 -1.106 H82 2QY 14 2QY H83 H83 H 0 1 N N N N N N 89.215 -8.460 45.319 2.766 -2.347 0.617 H83 2QY 15 2QY H84 H84 H 0 1 N N N N N N 90.047 -7.711 46.725 1.868 -3.246 -0.629 H84 2QY 16 2QY H85 H85 H 0 1 N N N N N N 86.895 -5.094 46.951 0.930 2.062 0.109 H85 2QY 17 2QY H86 H86 H 0 1 N N N N N N 86.417 -6.442 49.907 -0.383 -1.283 0.970 H86 2QY 18 2QY H87 H87 H 0 1 N N N N N N 89.737 -4.608 47.916 -1.440 2.437 -0.900 H87 2QY 19 2QY H88 H88 H 0 1 N N N N N N 87.481 -6.033 52.101 -2.750 -1.942 0.976 H88 2QY 20 2QY H89 H89 H 0 1 N N N N N N 90.718 -4.074 50.107 -3.802 1.761 -0.887 H89 2QY 21 2QY H H1 H 0 1 N Y N Y Y N 87.491 -9.144 46.808 0.371 -1.473 -0.599 H1 2QY 22 2QY H3 H3 H 0 1 N Y N N N N 89.144 -5.181 53.115 -5.207 -0.236 0.842 H3 2QY 23 2QY OXT OXT O 0 1 N Y N Y N Y ? ? ? 3.368 1.725 0.387 OXT 2QY 24 2QY HXT HXT H 0 1 N Y N Y N Y ? ? ? 4.308 1.921 0.503 HXT 2QY 25 # 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 2QY O C DOUB N N 1 2QY C CA SING N N 2 2QY CN N SING N N 3 2QY CA N SING N N 4 2QY CA CB DOUB N Z 5 2QY CB CG SING N N 6 2QY CG CD1 DOUB Y N 7 2QY CG CD2 SING Y N 8 2QY CD1 CE1 SING Y N 9 2QY CD2 CE2 DOUB Y N 10 2QY CE1 CZ DOUB Y N 11 2QY CE2 CZ SING Y N 12 2QY CZ OH SING N N 13 2QY CN H82 SING N N 14 2QY CN H83 SING N N 15 2QY CN H84 SING N N 16 2QY CB H85 SING N N 17 2QY CD2 H86 SING N N 18 2QY CD1 H87 SING N N 19 2QY CE2 H88 SING N N 20 2QY CE1 H89 SING N N 21 2QY N H SING N N 22 2QY OH H3 SING N N 23 2QY C OXT SING N N 24 2QY OXT HXT SING N N 25 # 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 2QY SMILES ACDLabs 12.01 "O=C(O)/C(=C/c1ccc(O)cc1)NC" 2QY InChI InChI 1.03 "InChI=1S/C10H11NO3/c1-11-9(10(13)14)6-7-2-4-8(12)5-3-7/h2-6,11-12H,1H3,(H,13,14)/b9-6-" 2QY InChIKey InChI 1.03 LTQMUTIZFFDZNT-TWGQIWQCSA-N 2QY SMILES_CANONICAL CACTVS 3.385 "CN\C(=C/c1ccc(O)cc1)C(O)=O" 2QY SMILES CACTVS 3.385 "CNC(=Cc1ccc(O)cc1)C(O)=O" 2QY SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "CN/C(=C\c1ccc(cc1)O)/C(=O)O" 2QY SMILES "OpenEye OEToolkits" 1.7.6 "CNC(=Cc1ccc(cc1)O)C(=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 2QY "SYSTEMATIC NAME" ACDLabs 12.01 "(2Z)-3-(4-hydroxyphenyl)-2-(methylamino)prop-2-enoic acid" 2QY "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "(Z)-3-(4-hydroxyphenyl)-2-(methylamino)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 2QY "Create component" 2014-01-09 RCSB 2QY "Initial release" 2014-04-02 RCSB 2QY "Modify backbone" 2023-11-03 PDBE #