data_3FG # _chem_comp.id 3FG _chem_comp.name "(2S)-amino(3,5-dihydroxyphenyl)ethanoic acid" _chem_comp.type "L-PEPTIDE LINKING" _chem_comp.pdbx_type ATOMP _chem_comp.formula "C8 H9 N O4" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2009-03-27 _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 183.161 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 3FG _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 2WDX _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site EBI # 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 3FG N N N 0 1 N N N Y Y N 16.601 26.210 35.301 1.983 0.893 1.669 N 3FG 1 3FG OD1 OD1 O 0 1 N N N N N N 14.614 29.643 32.475 -2.822 -2.193 0.062 OD1 3FG 2 3FG CD1 CD1 C 0 1 Y N N N N N 14.820 29.630 33.851 -2.015 -1.100 0.073 CD1 3FG 3 3FG CG1 CG1 C 0 1 Y N N N N N 15.431 28.522 34.453 -0.681 -1.226 0.435 CG1 3FG 4 3FG CZ CZ C 0 1 Y N N N N N 14.484 30.717 34.665 -2.521 0.140 -0.283 CZ 3FG 5 3FG CD2 CD2 C 0 1 Y N N N N N 14.724 30.675 36.050 -1.695 1.253 -0.271 CD2 3FG 6 3FG OD2 OD2 O 0 1 N Y N N N N 14.360 31.736 36.843 -2.188 2.471 -0.619 OD2 3FG 7 3FG CG2 CG2 C 0 1 Y N N N N N 15.334 29.551 36.629 -0.363 1.123 0.098 CG2 3FG 8 3FG CB CB C 0 1 Y N N N N N 15.696 28.472 35.816 0.140 -0.115 0.447 CB 3FG 9 3FG CA CA C 0 1 N N S Y N N 16.369 27.213 36.397 1.588 -0.254 0.841 CA 3FG 10 3FG C C C 0 1 N N N Y N Y 15.480 26.647 37.550 2.445 -0.297 -0.398 C 3FG 11 3FG O O O 0 1 N N N Y N Y 14.422 26.036 37.313 3.028 0.696 -0.764 O 3FG 12 3FG OXT OXT O 0 1 N N N Y N Y 15.972 26.879 38.783 2.559 -1.438 -1.096 OXT 3FG 13 3FG H HN1 H 0 1 N N N Y Y N 17.038 25.395 35.681 2.931 0.791 2.000 HN1 3FG 14 3FG H2 HN2 H 0 1 N Y N Y Y N 15.725 25.958 34.890 1.867 1.760 1.166 HN2 3FG 15 3FG HA HA H 0 1 N N N Y N N 17.353 27.459 36.822 1.724 -1.175 1.408 HA 3FG 16 3FG HD1 HD1 H 0 1 N N N N N N 14.193 30.457 32.225 -3.271 -2.359 0.902 HD1 3FG 17 3FG HG1 HG1 H 0 1 N Y N N N N 15.705 27.678 33.837 -0.285 -2.193 0.709 HG1 3FG 18 3FG HZ HZ H 0 1 N N N N N N 14.036 31.596 34.226 -3.558 0.239 -0.570 HZ 3FG 19 3FG HD2 HD2 H 0 1 N N N N N N 14.590 31.550 37.746 -2.549 2.976 0.123 HD2 3FG 20 3FG HG2 HG2 H 0 1 N N N N N N 15.522 29.520 37.692 0.281 1.990 0.108 HG2 3FG 21 3FG HXT HOT H 0 1 N N N Y N Y 15.388 26.506 39.433 3.120 -1.416 -1.884 HOT 3FG 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 3FG N CA SING N N 1 3FG OD1 CD1 SING N N 2 3FG CD1 CG1 SING Y N 3 3FG CD1 CZ DOUB Y N 4 3FG CG1 CB DOUB Y N 5 3FG CZ CD2 SING Y N 6 3FG CD2 OD2 SING N N 7 3FG CD2 CG2 DOUB Y N 8 3FG CG2 CB SING Y N 9 3FG CB CA SING N N 10 3FG CA C SING N N 11 3FG C O DOUB N N 12 3FG C OXT SING N N 13 3FG N H SING N N 14 3FG N H2 SING N N 15 3FG CA HA SING N N 16 3FG OD1 HD1 SING N N 17 3FG CG1 HG1 SING N N 18 3FG CZ HZ SING N N 19 3FG OD2 HD2 SING N N 20 3FG CG2 HG2 SING N N 21 3FG 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 3FG SMILES ACDLabs 12.01 "O=C(O)C(c1cc(O)cc(O)c1)N" 3FG SMILES_CANONICAL CACTVS 3.370 "N[C@H](C(O)=O)c1cc(O)cc(O)c1" 3FG SMILES CACTVS 3.370 "N[CH](C(O)=O)c1cc(O)cc(O)c1" 3FG SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "c1c(cc(cc1O)O)[C@@H](C(=O)O)N" 3FG SMILES "OpenEye OEToolkits" 1.7.0 "c1c(cc(cc1O)O)C(C(=O)O)N" 3FG InChI InChI 1.03 "InChI=1S/C8H9NO4/c9-7(8(12)13)4-1-5(10)3-6(11)2-4/h1-3,7,10-11H,9H2,(H,12,13)/t7-/m0/s1" 3FG InChIKey InChI 1.03 HOOWCUZPEFNHDT-ZETCQYMHSA-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 3FG "SYSTEMATIC NAME" ACDLabs 12.01 "(2S)-amino(3,5-dihydroxyphenyl)ethanoic acid" 3FG "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.0 "(2S)-2-azanyl-2-(3,5-dihydroxyphenyl)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 3FG "Create component" 2009-03-27 EBI 3FG "Modify aromatic_flag" 2011-06-04 RCSB 3FG "Modify descriptor" 2011-06-04 RCSB 3FG "Modify backbone" 2023-11-03 PDBE #