data_D4P # _chem_comp.id D4P _chem_comp.name "(2S)-AMINO(4-HYDROXYPHENYL)ACETIC ACID" _chem_comp.type "L-PEPTIDE LINKING" _chem_comp.pdbx_type ATOMP _chem_comp.formula "C8 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 2004-09-08 _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 167.162 _chem_comp.one_letter_code X _chem_comp.three_letter_code D4P _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag Y _chem_comp.pdbx_ideal_coordinates_details ? _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 1W7Q _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 D4P N N N 0 1 N N N Y Y N 42.535 36.850 -21.020 1.976 -2.360 -2.198 N D4P 1 D4P CA CA C 0 1 N N S Y N N 42.360 37.818 -19.937 1.931 -1.013 -1.603 CA D4P 2 D4P C C C 0 1 N N N Y N Y 42.474 39.219 -20.475 3.135 -0.229 -2.124 C D4P 3 D4P O O O 0 1 N N N Y N Y 43.386 39.523 -21.280 4.022 -0.695 -2.827 O D4P 4 D4P C1 C1 C 0 1 Y N N N N N 43.339 37.690 -18.807 1.885 -1.036 -0.112 C1 D4P 5 D4P C2 C2 C 0 1 Y N N N N N 43.063 38.276 -17.586 0.807 -0.463 0.561 C2 D4P 6 D4P C3 C3 C 0 1 Y N N N N N 43.930 38.186 -16.520 0.764 -0.484 1.955 C3 D4P 7 D4P C4 C4 C 0 1 Y N N N N N 45.079 37.478 -16.708 1.800 -1.079 2.676 C4 D4P 8 D4P O4 O4 O 0 1 N N N N N N 45.987 37.379 -15.702 1.759 -1.098 4.036 O4 D4P 9 D4P C5 C5 C 0 1 Y N N N N N 45.353 36.877 -17.925 2.878 -1.652 2.002 C5 D4P 10 D4P C6 C6 C 0 1 Y N N N N N 44.511 37.009 -19.018 2.921 -1.631 0.608 C6 D4P 11 D4P OXT OXT O 0 1 N Y N Y N Y ? ? ? 3.148 1.065 -1.703 OXT D4P 12 D4P H HN1 H 0 1 N N N Y Y N 43.467 36.471 -21.188 1.459 -3.075 -1.748 HN1 D4P 13 D4P H2 HN2 H 0 1 N Y N Y Y N 42.461 37.179 -21.983 2.670 -2.532 -2.885 HN2 D4P 14 D4P HA HA H 0 1 N N N Y N N 41.333 37.690 -19.521 1.035 -0.505 -2.005 HA D4P 15 D4P H1 H2 H 0 1 N N N N N N 42.119 38.833 -17.462 -0.005 0.002 0.008 H2 D4P 16 D4P H3 H3 H 0 1 N Y N N N N 43.704 38.667 -15.554 -0.079 -0.036 2.474 H3 D4P 17 D4P H4 H4 H 0 1 N Y N N N N 46.788 36.885 -15.833 1.063 -0.504 4.360 H4 D4P 18 D4P H5 H5 H 0 1 N N N N N N 46.271 36.274 -18.028 3.689 -2.116 2.558 H5 D4P 19 D4P H6 H6 H 0 1 N N N N N N 44.769 36.589 -20.005 3.766 -2.080 0.092 H6 D4P 20 D4P HXT HXT H 0 1 N Y N Y N Y ? ? ? 3.918 1.593 -2.004 HXT D4P 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 D4P N CA SING N N 1 D4P N H SING N N 2 D4P N H2 SING N N 3 D4P CA C SING N N 4 D4P CA C1 SING N N 5 D4P CA HA SING N N 6 D4P C O DOUB N N 7 D4P C OXT SING N N 8 D4P C1 C2 DOUB Y N 9 D4P C1 C6 SING Y N 10 D4P C2 C3 SING Y N 11 D4P C2 H1 SING N N 12 D4P C3 C4 DOUB Y N 13 D4P C3 H3 SING N N 14 D4P C4 O4 SING N N 15 D4P C4 C5 SING Y N 16 D4P O4 H4 SING N N 17 D4P C5 C6 DOUB Y N 18 D4P C5 H5 SING N N 19 D4P C6 H6 SING N N 20 D4P OXT HXT 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 D4P SMILES ACDLabs 10.04 "O=C(O)C(N)c1ccc(O)cc1" D4P SMILES_CANONICAL CACTVS 3.341 "N[C@H](C(O)=O)c1ccc(O)cc1" D4P SMILES CACTVS 3.341 "N[CH](C(O)=O)c1ccc(O)cc1" D4P SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "c1cc(ccc1[C@@H](C(=O)O)N)O" D4P SMILES "OpenEye OEToolkits" 1.5.0 "c1cc(ccc1C(C(=O)O)N)O" D4P InChI InChI 1.03 "InChI=1S/C8H9NO3/c9-7(8(11)12)5-1-3-6(10)4-2-5/h1-4,7,10H,9H2,(H,11,12)/t7-/m0/s1" D4P InChIKey InChI 1.03 LJCWONGJFPCTTL-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 D4P "SYSTEMATIC NAME" ACDLabs 10.04 "(2S)-amino(4-hydroxyphenyl)ethanoic acid" D4P "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2S)-2-amino-2-(4-hydroxyphenyl)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 D4P "Create component" 2004-09-08 EBI D4P "Modify descriptor" 2011-06-04 RCSB D4P "Modify backbone" 2023-11-03 PDBE #