data_23F # _chem_comp.id 23F _chem_comp.name "(2Z)-2-AMINO-3-PHENYLACRYLIC ACID" _chem_comp.type "PEPTIDE LINKING" _chem_comp.pdbx_type ATOMP _chem_comp.formula "C9 H9 N O2" _chem_comp.mon_nstd_parent_comp_id PHE _chem_comp.pdbx_synonyms DEHYDROPHENYLALANINE _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2005-10-17 _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 163.173 _chem_comp.one_letter_code F _chem_comp.three_letter_code 23F _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 1VRZ _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 23F N N N 0 1 N N N Y Y N 25.739 17.290 5.388 1.000 -1.437 -0.514 N 23F 1 23F CA CA C 0 1 N N N Y N N 26.939 16.455 5.194 1.357 -0.141 -0.133 CA 23F 2 23F C C C 0 1 N N N Y N Y 28.110 16.997 4.539 2.772 0.205 0.059 C 23F 3 23F OXT OXT O 0 1 N Y N Y N Y 29.228 16.490 4.630 3.726 -0.728 -0.133 OXT 23F 4 23F CB CB C 0 1 N N N N N N 26.947 15.209 5.548 0.399 0.795 0.060 CB 23F 5 23F CG CG C 0 1 Y N N N N N 25.935 14.401 6.332 -1.020 0.407 0.057 CG 23F 6 23F CD1 CD1 C 0 1 Y N N N N N 25.035 14.966 7.216 -1.395 -0.892 0.415 CD1 23F 7 23F CD2 CD2 C 0 1 Y N N N N N 26.025 13.017 6.254 -2.002 1.337 -0.299 CD2 23F 8 23F CE1 CE1 C 0 1 Y N N N N N 24.203 14.174 8.009 -2.727 -1.247 0.410 CE1 23F 9 23F CE2 CE2 C 0 1 Y N N N N N 25.229 12.274 6.977 -3.330 0.966 -0.299 CE2 23F 10 23F CZ CZ C 0 1 Y N N N N N 24.258 12.846 7.855 -3.692 -0.323 0.052 CZ 23F 11 23F O O O 0 1 N N N Y N Y 27.979 18.207 3.878 3.082 1.333 0.391 O 23F 12 23F H H H 0 1 N N N Y Y N 25.618 17.479 6.362 1.592 -2.180 -0.320 H 23F 13 23F H2 H2 H 0 1 N Y N Y Y N 25.849 18.152 4.893 0.158 -1.594 -0.970 H2 23F 14 23F HXT HO H 0 1 N Y N Y N Y 29.866 17.049 4.202 4.643 -0.453 0.005 HO 23F 15 23F HB HB H 0 1 N N N N N N 27.819 14.656 5.232 0.676 1.827 0.216 HB 23F 16 23F HD1 HD1 H 0 1 N N N N N N 24.974 16.041 7.295 -0.642 -1.614 0.695 HD1 23F 17 23F HD2 HD2 H 0 1 N N N N N N 26.750 12.557 5.599 -1.721 2.344 -0.573 HD2 23F 18 23F HE1 HE1 H 0 1 N N N N N N 23.533 14.621 8.728 -3.017 -2.250 0.687 HE1 23F 19 23F HE2 HE2 H 0 1 N N N N N N 25.307 11.199 6.909 -4.090 1.683 -0.573 HE2 23F 20 23F HZ HZ H 0 1 N N N N N N 23.571 12.209 8.392 -4.734 -0.608 0.050 HZ 23F 21 # 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 23F N CA SING N N 1 23F N H SING N N 2 23F N H2 SING N N 3 23F CA C SING N N 4 23F CA CB DOUB N Z 5 23F C OXT SING N N 6 23F C O DOUB N N 7 23F OXT HXT SING N N 8 23F CB CG SING N N 9 23F CB HB SING N N 10 23F CG CD1 SING Y N 11 23F CG CD2 DOUB Y N 12 23F CD1 CE1 DOUB Y N 13 23F CD1 HD1 SING N N 14 23F CD2 CE2 SING Y N 15 23F CD2 HD2 SING N N 16 23F CE1 CZ SING Y N 17 23F CE1 HE1 SING N N 18 23F CE2 CZ DOUB Y N 19 23F CE2 HE2 SING N N 20 23F CZ HZ SING N N 21 # 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 23F SMILES ACDLabs 10.04 "O=C(O)C(/N)=C/c1ccccc1" 23F SMILES_CANONICAL CACTVS 3.341 "N\C(=C/c1ccccc1)C(O)=O" 23F SMILES CACTVS 3.341 "NC(=Cc1ccccc1)C(O)=O" 23F SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "c1ccc(cc1)\C=C(\C(=O)O)/N" 23F SMILES "OpenEye OEToolkits" 1.5.0 "c1ccc(cc1)C=C(C(=O)O)N" 23F InChI InChI 1.03 "InChI=1S/C9H9NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-6H,10H2,(H,11,12)/b8-6-" 23F InChIKey InChI 1.03 YWIQQKOKNPPGDO-VURMDHGXSA-N # 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 23F "SYSTEMATIC NAME" ACDLabs 10.04 "(2Z)-2-amino-3-phenylprop-2-enoic acid" 23F "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(Z)-2-amino-3-phenyl-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 23F "Create component" 2005-10-17 RCSB 23F "Modify descriptor" 2011-06-04 RCSB 23F "Modify synonyms" 2020-06-05 PDBE 23F "Modify backbone" 2023-11-03 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id 23F _pdbx_chem_comp_synonyms.name DEHYDROPHENYLALANINE _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? #