data_RPI # _chem_comp.id RPI _chem_comp.name phospho-arginine _chem_comp.type "L-peptide linking" _chem_comp.pdbx_type ATOMP _chem_comp.formula "C6 H15 N4 O5 P" _chem_comp.mon_nstd_parent_comp_id ARG _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2016-01-02 _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 254.181 _chem_comp.one_letter_code R _chem_comp.three_letter_code RPI _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 5HBN _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 RPI P P P 0 1 N N N N N N 22.184 27.498 8.357 -4.405 -0.075 -0.064 P RPI 1 RPI N N N 0 1 N N N Y Y N 25.496 26.248 15.174 4.470 -1.803 0.153 N RPI 2 RPI CA CA C 0 1 N N S Y N N 25.428 27.428 14.360 4.399 -0.449 -0.413 CA RPI 3 RPI CB CB C 0 1 N N N N N N 24.628 27.152 13.104 3.151 0.260 0.115 CB RPI 4 RPI CG CG C 0 1 N N N N N N 25.423 26.301 12.144 1.901 -0.458 -0.398 CG RPI 5 RPI CD CD C 0 1 N N N N N N 25.846 27.139 10.961 0.652 0.250 0.130 CD RPI 6 RPI NE NE N 0 1 N N N N N N 24.723 27.287 10.118 -0.544 -0.438 -0.362 NE RPI 7 RPI CZ CZ C 0 1 N N N N N N 24.909 27.203 8.739 -1.793 0.022 -0.016 CZ RPI 8 RPI NH1 NH1 N 0 1 N N N N N N 26.095 26.994 8.232 -1.912 1.070 0.750 NH1 RPI 9 RPI NH2 NH2 N 0 1 N N N N N N 23.758 27.363 7.890 -2.915 -0.623 -0.477 NH2 RPI 10 RPI O1P O1P O 0 1 N N N N N N 21.571 26.157 8.052 -4.584 1.437 -0.586 O1P RPI 11 RPI O2P O2P O 0 1 N N N N N N 21.592 28.544 7.457 -5.437 -0.936 -0.683 O2P RPI 12 RPI O3P O3P O 0 1 N N N N N N 22.033 27.820 9.814 -4.565 -0.112 1.538 O3P RPI 13 RPI C C C 0 1 N N N Y N Y 24.844 28.624 15.093 5.626 0.328 -0.010 C RPI 14 RPI O O O 0 1 N N N Y N Y 23.736 29.142 14.750 6.282 -0.028 0.940 O RPI 15 RPI OXT OXT O 0 1 N Y N Y N Y 25.506 29.138 16.028 5.990 1.417 -0.706 OXT RPI 16 RPI H H1 H 0 1 N N N Y Y N 26.026 26.442 16.000 5.251 -2.314 -0.230 H1 RPI 17 RPI H2 H2 H 0 1 N Y N Y Y N 24.571 25.966 15.430 4.517 -1.772 1.160 H2 RPI 18 RPI HA H4 H 0 1 N N N Y N N 26.448 27.697 14.050 4.350 -0.511 -1.500 H4 RPI 19 RPI H5 H5 H 0 1 N N N N N N 24.377 28.106 12.618 3.157 0.244 1.205 H5 RPI 20 RPI H6 H6 H 0 1 N N N N N N 23.702 26.623 13.374 3.144 1.293 -0.233 H6 RPI 21 RPI H7 H7 H 0 1 N N N N N N 24.802 25.463 11.796 1.895 -0.442 -1.488 H7 RPI 22 RPI H8 H8 H 0 1 N N N N N N 26.316 25.909 12.654 1.907 -1.491 -0.050 H8 RPI 23 RPI H9 H9 H 0 1 N N N N N N 26.659 26.636 10.417 0.659 0.234 1.219 H9 RPI 24 RPI H10 H10 H 0 1 N N N N N N 26.190 28.126 11.304 0.646 1.283 -0.219 H10 RPI 25 RPI H11 H11 H 0 1 N N N N N N 23.814 27.449 10.502 -0.456 -1.218 -0.932 H11 RPI 26 RPI H12 H12 H 0 1 N N N N N N 26.796 26.910 8.940 -1.120 1.526 1.075 H12 RPI 27 RPI H14 H14 H 0 1 N N N N N N 23.933 27.396 6.906 -2.827 -1.403 -1.047 H14 RPI 28 RPI H15 H15 H 0 1 N N N N N N 20.936 26.251 7.352 -3.939 2.059 -0.221 H15 RPI 29 RPI H16 H16 H 0 1 N N N N N N 21.579 28.649 9.910 -5.424 0.199 1.854 H16 RPI 30 RPI HXT H17 H 0 1 N Y N Y N Y 25.043 29.896 16.365 6.784 1.882 -0.410 H17 RPI 31 # 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 RPI O2P P DOUB N N 1 RPI NH2 P SING N N 2 RPI NH2 CZ SING N N 3 RPI O1P P SING N N 4 RPI NH1 CZ DOUB N N 5 RPI P O3P SING N N 6 RPI CZ NE SING N N 7 RPI NE CD SING N N 8 RPI CD CG SING N N 9 RPI CG CB SING N N 10 RPI CB CA SING N N 11 RPI CA C SING N N 12 RPI CA N SING N N 13 RPI O C DOUB N N 14 RPI C OXT SING N N 15 RPI N H SING N N 16 RPI N H2 SING N N 17 RPI CA HA SING N N 18 RPI CB H5 SING N N 19 RPI CB H6 SING N N 20 RPI CG H7 SING N N 21 RPI CG H8 SING N N 22 RPI CD H9 SING N N 23 RPI CD H10 SING N N 24 RPI NE H11 SING N N 25 RPI NH1 H12 SING N N 26 RPI NH2 H14 SING N N 27 RPI O1P H15 SING N N 28 RPI O3P H16 SING N N 29 RPI OXT HXT SING N N 30 # 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 RPI InChI InChI 1.03 "InChI=1S/C6H15N4O5P/c7-4(5(11)12)2-1-3-9-6(8)10-16(13,14)15/h4H,1-3,7H2,(H,11,12)(H5,8,9,10,13,14,15)/t4-/m0/s1" RPI InChIKey InChI 1.03 CCTIOCVIZPCTGO-BYPYZUCNSA-N RPI SMILES_CANONICAL CACTVS 3.385 "N[C@@H](CCCNC(=N)N[P](O)(O)=O)C(O)=O" RPI SMILES CACTVS 3.385 "N[CH](CCCNC(=N)N[P](O)(O)=O)C(O)=O" RPI SMILES_CANONICAL "OpenEye OEToolkits" 2.0.4 "[H]/N=C(/NCCC[C@@H](C(=O)O)N)\NP(=O)(O)O" RPI SMILES "OpenEye OEToolkits" 2.0.4 "C(CC(C(=O)O)N)CNC(=N)NP(=O)(O)O" # _pdbx_chem_comp_identifier.comp_id RPI _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program "OpenEye OEToolkits" _pdbx_chem_comp_identifier.program_version 2.0.4 _pdbx_chem_comp_identifier.identifier "(2~{S})-2-azanyl-5-[(~{N}-phosphonocarbamimidoyl)amino]pentanoic 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 RPI "Create component" 2016-01-02 EBI RPI "Modify name" 2016-01-02 EBI RPI "Initial release" 2016-10-12 RCSB RPI "Modify backbone" 2023-11-03 PDBE #