data_GHP # _chem_comp.id GHP _chem_comp.name "(2R)-amino(4-hydroxyphenyl)ethanoic acid" _chem_comp.type "D-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 1999-07-08 _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 NTY,DGH _chem_comp.formula_weight 167.162 _chem_comp.one_letter_code G _chem_comp.three_letter_code GHP _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 1DSR _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 GHP N N N 0 1 N N N Y Y N 14.387 21.776 20.379 -1.889 1.567 1.056 N GHP 1 GHP CA CA C 0 1 N N R Y N N 15.224 21.074 19.361 -1.508 0.169 0.814 CA GHP 2 GHP C C C 0 1 N N N Y N Y 14.558 19.703 19.047 -2.320 -0.382 -0.330 C GHP 3 GHP O O O 0 1 N N N Y N Y 13.521 19.614 18.385 -2.851 0.371 -1.111 O GHP 4 GHP OXT OXT O 0 1 N Y N Y N Y 15.173 18.632 19.565 -2.453 -1.709 -0.480 OXT GHP 5 GHP C1 C1 C 0 1 Y N N N N N 15.577 21.865 18.064 -0.043 0.100 0.470 C1 GHP 6 GHP C2 C2 C 0 1 Y N N N N N 16.826 21.658 17.461 0.736 -0.926 0.972 C2 GHP 7 GHP C3 C3 C 0 1 Y N N N N N 17.252 22.470 16.413 2.080 -0.992 0.658 C3 GHP 8 GHP C4 C4 C 0 1 Y N N N N N 16.421 23.478 15.938 2.647 -0.028 -0.163 C4 GHP 9 GHP O4 O4 O 0 1 N N N N N N 16.862 24.343 14.976 3.969 -0.090 -0.474 O4 GHP 10 GHP C5 C5 C 0 1 Y N N N N N 15.152 23.654 16.478 1.863 1.000 -0.666 C5 GHP 11 GHP C6 C6 C 0 1 Y N N N N N 14.728 22.848 17.530 0.519 1.059 -0.353 C6 GHP 12 GHP H HN1 H 0 1 N N N Y Y N 14.798 22.662 20.596 -1.722 2.134 0.238 H GHP 13 GHP H2 HN2 H 0 1 N Y N Y Y N 13.467 21.916 20.014 -2.851 1.635 1.351 H2 GHP 14 GHP HA HA H 0 1 N N N Y N N 16.216 20.949 19.819 -1.699 -0.419 1.712 HA GHP 15 GHP HXT HXT H 0 1 N Y N Y N Y 14.688 17.847 19.338 -2.983 -2.015 -1.229 HXT GHP 16 GHP HC2 H2 H 0 1 N N N N N N 17.464 20.861 17.813 0.294 -1.676 1.611 HC2 GHP 17 GHP H3 H3 H 0 1 N N N N N N 18.225 22.317 15.971 2.688 -1.793 1.051 H3 GHP 18 GHP HO4 HO4 H 0 1 N N N N N N 16.174 24.964 14.768 4.161 -0.600 -1.272 HO4 GHP 19 GHP H5 H5 H 0 1 N N N N N N 14.496 24.415 16.082 2.303 1.752 -1.305 H5 GHP 20 GHP H6 H6 H 0 1 N N N N N N 13.737 22.980 17.939 -0.093 1.856 -0.749 H6 GHP 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 GHP N CA SING N N 1 GHP N H SING N N 2 GHP N H2 SING N N 3 GHP CA C SING N N 4 GHP CA C1 SING N N 5 GHP CA HA SING N N 6 GHP C O DOUB N N 7 GHP C OXT SING N N 8 GHP OXT HXT SING N N 9 GHP C1 C2 DOUB Y N 10 GHP C1 C6 SING Y N 11 GHP C2 C3 SING Y N 12 GHP C2 HC2 SING N N 13 GHP C3 C4 DOUB Y N 14 GHP C3 H3 SING N N 15 GHP C4 O4 SING N N 16 GHP C4 C5 SING Y N 17 GHP O4 HO4 SING N N 18 GHP C5 C6 DOUB Y N 19 GHP C5 H5 SING N N 20 GHP C6 H6 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 GHP SMILES ACDLabs 12.01 "O=C(O)C(N)c1ccc(O)cc1" GHP SMILES_CANONICAL CACTVS 3.370 "N[C@@H](C(O)=O)c1ccc(O)cc1" GHP SMILES CACTVS 3.370 "N[CH](C(O)=O)c1ccc(O)cc1" GHP SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "c1cc(ccc1[C@H](C(=O)O)N)O" GHP SMILES "OpenEye OEToolkits" 1.7.0 "c1cc(ccc1C(C(=O)O)N)O" GHP 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-/m1/s1" GHP InChIKey InChI 1.03 LJCWONGJFPCTTL-SSDOTTSWSA-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 GHP "SYSTEMATIC NAME" ACDLabs 12.01 "(2R)-amino(4-hydroxyphenyl)ethanoic acid" GHP "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.0 "(2R)-2-azanyl-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 GHP "Create component" 1999-07-08 RCSB GHP "Modify descriptor" 2011-06-04 RCSB GHP "Modify backbone" 2023-11-03 PDBE #