data_PTR # _chem_comp.id PTR _chem_comp.name O-PHOSPHOTYROSINE _chem_comp.type "L-PEPTIDE LINKING" _chem_comp.pdbx_type ATOMP _chem_comp.formula "C9 H12 N O6 P" _chem_comp.mon_nstd_parent_comp_id TYR _chem_comp.pdbx_synonyms PHOSPHONOTYROSINE _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 261.168 _chem_comp.one_letter_code Y _chem_comp.three_letter_code PTR _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 ? _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 PTR N N N 0 1 N N N Y Y N 46.366 11.139 -0.665 1.298 0.975 3.302 N PTR 1 PTR CA CA C 0 1 N N S Y N N 44.969 11.616 -0.749 -0.036 0.399 3.512 CA PTR 2 PTR C C C 0 1 N N N Y N Y 44.978 13.010 -1.358 -0.148 -0.106 4.928 C PTR 3 PTR O O O 0 1 N N N Y N Y 43.891 13.514 -1.708 0.833 -0.507 5.505 O PTR 4 PTR OXT OXT O 0 1 N Y N Y N Y 46.088 13.575 -1.497 -1.339 -0.110 5.546 OXT PTR 5 PTR CB CB C 0 1 N N N N N N 44.332 11.618 0.644 -0.250 -0.760 2.538 CB PTR 6 PTR CG CG C 0 1 Y N N N N N 44.885 12.640 1.620 -0.138 -0.254 1.123 CG PTR 7 PTR CD1 CD1 C 0 1 Y N N N N N 45.913 12.302 2.506 1.089 -0.250 0.487 CD1 PTR 8 PTR CD2 CD2 C 0 1 Y N N N N N 44.319 13.921 1.716 -1.264 0.198 0.461 CD2 PTR 9 PTR CE1 CE1 C 0 1 Y N N N N N 46.364 13.214 3.480 1.194 0.212 -0.810 CE1 PTR 10 PTR CE2 CE2 C 0 1 Y N N N N N 44.753 14.849 2.683 -1.163 0.668 -0.834 CE2 PTR 11 PTR CZ CZ C 0 1 Y N N N N N 45.772 14.487 3.562 0.067 0.673 -1.474 CZ PTR 12 PTR OH OH O 0 1 N N N N N N 46.216 15.385 4.594 0.168 1.129 -2.750 OH PTR 13 PTR P P P 0 1 N N N N N N 45.382 15.884 5.757 -0.065 -0.136 -3.717 P PTR 14 PTR O1P O1P O 0 1 N N N N N N 44.096 16.422 5.355 -1.409 -0.705 -3.467 O1P PTR 15 PTR O2P O2P O 0 1 N N N N N N 46.274 16.938 6.218 0.040 0.334 -5.253 O2P PTR 16 PTR O3P O3P O 0 1 N N N N N N 45.279 14.830 6.778 1.053 -1.253 -3.419 O3P PTR 17 PTR H H H 0 1 N N N Y Y N 46.360 10.204 -0.256 1.963 0.235 3.473 H PTR 18 PTR H2 HN2 H 0 1 N Y N Y Y N 46.972 11.785 -0.159 1.365 1.204 2.322 HN2 PTR 19 PTR HA HA H 0 1 N N N Y N N 44.360 10.939 -1.392 -0.793 1.164 3.339 HA PTR 20 PTR HXT HXT H 0 1 N Y N Y N Y 46.093 14.445 -1.877 -1.411 -0.435 6.454 HXT PTR 21 PTR HB2 HB2 H 0 1 N N N N N N 43.226 11.735 0.556 0.506 -1.525 2.711 HB2 PTR 22 PTR HB3 HB3 H 0 1 N N N N N N 44.388 10.597 1.089 -1.241 -1.187 2.694 HB3 PTR 23 PTR HD1 HD1 H 0 1 N N N N N N 46.374 11.302 2.435 1.966 -0.609 1.004 HD1 PTR 24 PTR HD2 HD2 H 0 1 N N N N N N 43.515 14.204 1.015 -2.222 0.194 0.959 HD2 PTR 25 PTR HE1 HE1 H 0 1 N N N N N N 47.174 12.933 4.173 2.154 0.216 -1.306 HE1 PTR 26 PTR HE2 HE2 H 0 1 N N N N N N 44.298 15.851 2.751 -2.041 1.026 -1.349 HE2 PTR 27 PTR HO2P HO2P H 0 0 N N N N N N 45.751 17.250 6.947 -0.105 -0.451 -5.797 HO2P PTR 28 PTR HO3P HO3P H 0 0 N N N N N N 44.756 15.142 7.507 1.911 -0.843 -3.593 HO3P PTR 29 # 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 PTR N CA SING N N 1 PTR N H SING N N 2 PTR N H2 SING N N 3 PTR CA C SING N N 4 PTR CA CB SING N N 5 PTR CA HA SING N N 6 PTR C O DOUB N N 7 PTR C OXT SING N N 8 PTR OXT HXT SING N N 9 PTR CB CG SING N N 10 PTR CB HB2 SING N N 11 PTR CB HB3 SING N N 12 PTR CG CD1 DOUB Y N 13 PTR CG CD2 SING Y N 14 PTR CD1 CE1 SING Y N 15 PTR CD1 HD1 SING N N 16 PTR CD2 CE2 DOUB Y N 17 PTR CD2 HD2 SING N N 18 PTR CE1 CZ DOUB Y N 19 PTR CE1 HE1 SING N N 20 PTR CE2 CZ SING Y N 21 PTR CE2 HE2 SING N N 22 PTR CZ OH SING N N 23 PTR OH P SING N N 24 PTR P O1P DOUB N N 25 PTR P O2P SING N N 26 PTR P O3P SING N N 27 PTR O2P HO2P SING N N 28 PTR O3P HO3P SING N N 29 # 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 PTR SMILES ACDLabs 10.04 "O=P(Oc1ccc(cc1)CC(C(=O)O)N)(O)O" PTR SMILES_CANONICAL CACTVS 3.341 "N[C@@H](Cc1ccc(O[P](O)(O)=O)cc1)C(O)=O" PTR SMILES CACTVS 3.341 "N[CH](Cc1ccc(O[P](O)(O)=O)cc1)C(O)=O" PTR SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "c1cc(ccc1C[C@@H](C(=O)O)N)OP(=O)(O)O" PTR SMILES "OpenEye OEToolkits" 1.5.0 "c1cc(ccc1CC(C(=O)O)N)OP(=O)(O)O" PTR InChI InChI 1.03 "InChI=1S/C9H12NO6P/c10-8(9(11)12)5-6-1-3-7(4-2-6)16-17(13,14)15/h1-4,8H,5,10H2,(H,11,12)(H2,13,14,15)/t8-/m0/s1" PTR InChIKey InChI 1.03 DCWXELXMIBXGTH-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 PTR "SYSTEMATIC NAME" ACDLabs 10.04 O-phosphono-L-tyrosine PTR "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2S)-2-amino-3-(4-phosphonooxyphenyl)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 PTR "Create component" 1999-07-08 RCSB PTR "Modify descriptor" 2011-06-04 RCSB PTR "Modify synonyms" 2021-03-01 PDBE PTR "Modify backbone" 2023-11-03 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id PTR _pdbx_chem_comp_synonyms.name PHOSPHONOTYROSINE _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? #