data_PTH # _chem_comp.id PTH _chem_comp.name CE1-METHYLENE-HYDROXY-PHOSPHOTYROSINE _chem_comp.type "L-PEPTIDE LINKING" _chem_comp.pdbx_type ATOMP _chem_comp.formula "C10 H14 N O7 P" _chem_comp.mon_nstd_parent_comp_id TYR _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 ? _chem_comp.formula_weight 291.194 _chem_comp.one_letter_code Y _chem_comp.three_letter_code PTH _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details ? _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 1A09 _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site PDBJ # 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 PTH N N N 0 1 N N N Y Y N 41.947 7.147 22.819 1.680 0.685 2.815 N PTH 1 PTH CA CA C 0 1 N N S Y N N 42.020 7.980 21.628 0.311 0.452 3.295 CA PTH 2 PTH C C C 0 1 N N N Y N Y 40.903 7.591 20.676 0.301 0.452 4.802 C PTH 3 PTH O O O 0 1 N N N Y N Y 40.414 6.459 20.657 1.278 0.089 5.413 O PTH 4 PTH OXT OXT O 0 1 N Y N Y N Y 40.414 8.572 19.938 -0.793 0.856 5.466 OXT PTH 5 PTH CB CB C 0 1 N N N N N N 43.415 7.826 20.973 -0.185 -0.900 2.782 CB PTH 6 PTH CG CG C 0 1 Y N N N N N 44.582 8.286 21.850 -0.175 -0.900 1.275 CG PTH 7 PTH CD1 CD1 C 0 1 Y N N N N N 45.328 9.417 21.549 -1.295 -0.490 0.577 CD1 PTH 8 PTH CD2 CD2 C 0 1 Y N N N N N 44.945 7.547 22.981 0.953 -1.316 0.592 CD2 PTH 9 PTH CE1 CE1 C 0 1 Y N N N N N 46.399 9.820 22.311 -1.287 -0.484 -0.804 CE1 PTH 10 PTH CE2 CE2 C 0 1 Y N N N N N 46.006 7.940 23.779 0.965 -1.317 -0.788 CE2 PTH 11 PTH CZ CZ C 0 1 Y N N N N N 46.724 9.077 23.416 -0.156 -0.900 -1.491 CZ PTH 12 PTH CF CF C 0 1 N N N N N N 47.346 11.008 22.044 -2.506 -0.031 -1.564 CF PTH 13 PTH OH OH O 0 1 N N N N N N 47.828 9.557 24.151 -0.146 -0.900 -2.850 OH PTH 14 PTH P P P 0 1 N N N N N N 47.417 10.245 25.732 0.731 0.368 -3.309 P PTH 15 PTH O1P O1P O 0 1 N N N N N N 47.528 8.935 26.431 2.079 0.280 -2.705 O1P PTH 16 PTH O2P O2P O 0 1 N N N N N N 46.072 10.871 25.597 0.861 0.378 -4.914 O2P PTH 17 PTH O3P O3P O 0 1 N N N N N N 48.593 11.115 25.932 0.011 1.723 -2.821 O3P PTH 18 PTH OF OF O 0 1 N N N N N N 47.582 11.163 20.675 -3.530 0.345 -0.641 OF PTH 19 PTH H 1HN H 0 1 N N N Y Y N 42.180 6.197 22.760 1.658 0.574 1.812 H PTH 20 PTH H2 2HN H 0 1 N Y N Y Y N 41.957 6.151 22.596 2.246 -0.066 3.178 H2 PTH 21 PTH HA HA H 0 1 N N N Y N N 41.887 9.054 21.895 -0.342 1.243 2.927 HA PTH 22 PTH HXT HXT H 0 1 N Y N Y N Y 39.715 8.328 19.342 -0.800 0.856 6.433 HXT PTH 23 PTH HB2 1HB H 0 1 N N N N N N 43.572 6.774 20.637 0.468 -1.691 3.150 HB2 PTH 24 PTH HB3 2HB H 0 1 N N N N N N 43.440 8.347 19.987 -1.201 -1.073 3.138 HB3 PTH 25 PTH HD1 HD1 H 0 1 N N N N N N 45.058 10.021 20.666 -2.176 -0.166 1.112 HD1 PTH 26 PTH HD2 HD2 H 0 1 N N N N N N 44.383 6.636 23.248 1.825 -1.640 1.140 HD2 PTH 27 PTH HE2 HE2 H 0 1 N N N N N N 46.272 7.362 24.680 1.847 -1.641 -1.321 HE2 PTH 28 PTH HF1 1HF H 0 1 N N N N N N 46.964 11.949 22.504 -2.249 0.823 -2.189 HF1 PTH 29 PTH HF2 2HF H 0 1 N N N N N N 48.297 10.912 22.617 -2.866 -0.845 -2.193 HF2 PTH 30 PTH HO2P PHO2 H 0 0 N N N N N N 45.851 11.239 26.444 1.392 1.152 -5.146 HO2P PTH 31 PTH HO3P PHO3 H 0 0 N N N N N N 48.372 11.483 26.779 -0.861 1.741 -3.236 HO3P PTH 32 PTH HOF HOF H 0 1 N N N N N N 47.985 10.364 20.327 -4.291 0.627 -1.167 HOF PTH 33 # 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 PTH N CA SING N N 1 PTH N H SING N N 2 PTH N H2 SING N N 3 PTH CA C SING N N 4 PTH CA CB SING N N 5 PTH CA HA SING N N 6 PTH C O DOUB N N 7 PTH C OXT SING N N 8 PTH OXT HXT SING N N 9 PTH CB CG SING N N 10 PTH CB HB2 SING N N 11 PTH CB HB3 SING N N 12 PTH CG CD1 DOUB Y N 13 PTH CG CD2 SING Y N 14 PTH CD1 CE1 SING Y N 15 PTH CD1 HD1 SING N N 16 PTH CD2 CE2 DOUB Y N 17 PTH CD2 HD2 SING N N 18 PTH CE1 CZ DOUB Y N 19 PTH CE1 CF SING N N 20 PTH CE2 CZ SING Y N 21 PTH CE2 HE2 SING N N 22 PTH CZ OH SING N N 23 PTH CF OF SING N N 24 PTH CF HF1 SING N N 25 PTH CF HF2 SING N N 26 PTH OH P SING N N 27 PTH P O1P DOUB N N 28 PTH P O2P SING N N 29 PTH P O3P SING N N 30 PTH O2P HO2P SING N N 31 PTH O3P HO3P SING N N 32 PTH OF HOF SING N N 33 # 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 PTH SMILES ACDLabs 10.04 "O=P(Oc1ccc(cc1CO)CC(C(=O)O)N)(O)O" PTH SMILES_CANONICAL CACTVS 3.341 "N[C@@H](Cc1ccc(O[P](O)(O)=O)c(CO)c1)C(O)=O" PTH SMILES CACTVS 3.341 "N[CH](Cc1ccc(O[P](O)(O)=O)c(CO)c1)C(O)=O" PTH SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "c1cc(c(cc1C[C@@H](C(=O)O)N)CO)OP(=O)(O)O" PTH SMILES "OpenEye OEToolkits" 1.5.0 "c1cc(c(cc1CC(C(=O)O)N)CO)OP(=O)(O)O" PTH InChI InChI 1.03 "InChI=1S/C10H14NO7P/c11-8(10(13)14)4-6-1-2-9(7(3-6)5-12)18-19(15,16)17/h1-3,8,12H,4-5,11H2,(H,13,14)(H2,15,16,17)/t8-/m0/s1" PTH InChIKey InChI 1.03 QPZIXFGNLVEBKM-QMMMGPOBSA-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 PTH "SYSTEMATIC NAME" ACDLabs 10.04 "3-(hydroxymethyl)-O-phosphono-L-tyrosine" PTH "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2S)-2-amino-3-[3-(hydroxymethyl)-4-phosphonooxy-phenyl]propanoic 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 PTH "Create component" 1999-07-08 PDBJ PTH "Modify descriptor" 2011-06-04 RCSB PTH "Modify backbone" 2023-11-03 PDBE #