data_POK # _chem_comp.id POK _chem_comp.name "2-[[~{N}-[(4~{S})-4-azanyl-5-oxidanylidene-pentyl]carbamimidoyl]amino]ethanoic acid" _chem_comp.type "L-peptide linking" _chem_comp.pdbx_type ATOMP _chem_comp.formula "C8 H16 N4 O4" _chem_comp.mon_nstd_parent_comp_id ARG _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2020-04-27 _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 232.237 _chem_comp.one_letter_code R _chem_comp.three_letter_code POK _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 6RA9 _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site PDBE # 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 POK N N N 0 1 N N N Y Y N 53.730 22.088 -3.600 -4.075 1.764 0.643 N POK 1 POK CA CA C 0 1 N N S Y N N 53.003 20.882 -4.050 -4.084 0.628 -0.289 CA POK 2 POK C C C 0 1 N N N Y N Y 53.937 19.666 -3.909 -5.393 -0.109 -0.170 C POK 3 POK O O O 0 1 N N N Y N Y 55.068 19.673 -4.371 -6.072 0.022 0.821 O POK 4 POK CB CB C 0 1 N N N N N N 52.535 21.043 -5.507 -2.932 -0.320 0.050 CB POK 5 POK CG CG C 0 1 N N N N N N 51.657 19.924 -6.040 -1.599 0.391 -0.192 CG POK 6 POK CD CD C 0 1 N N N N N N 51.708 20.006 -7.561 -0.447 -0.557 0.148 CD POK 7 POK NE NE N 0 1 N N N N N N 50.967 18.894 -8.212 0.830 0.124 -0.083 NE POK 8 POK CZ CZ C 0 1 N N N N N N 49.774 19.070 -8.864 2.013 -0.534 0.154 CZ POK 9 POK NH1 NH1 N 0 1 N N N N N N 49.125 17.990 -9.459 1.999 -1.764 0.586 NH1 POK 10 POK NH2 NH2 N 0 1 N N N N N N 49.188 20.341 -8.927 3.211 0.105 -0.062 NH2 POK 11 POK CAA CAA C 0 1 N N N N N N 47.900 20.615 -9.620 4.472 -0.597 0.191 CAA POK 12 POK CMA CMA C 0 1 N N N N N N 46.737 19.870 -8.982 5.628 0.317 -0.123 CMA POK 13 POK OMA OMA O 0 1 N N N N N N 46.633 20.063 -7.656 6.888 -0.115 0.036 OMA POK 14 POK OMB OMB O 0 1 N N N N N N 45.936 19.148 -9.547 5.420 1.440 -0.518 OMB POK 15 POK H H1 H 0 1 N N N Y Y N 54.026 21.965 -2.653 -4.184 1.450 1.595 H1 POK 16 POK H2 H2 H 0 1 N Y N Y Y N 54.530 22.232 -4.183 -3.234 2.312 0.536 H2 POK 17 POK HA H4 H 0 1 N N N Y N N 52.121 20.725 -3.411 -3.965 0.994 -1.309 H4 POK 18 POK OXT O1 O 0 1 N Y N Y N Y 53.584 18.787 -3.390 -5.805 -0.911 -1.164 O1 POK 19 POK H6 H6 H 0 1 N N N N N N 53.429 21.105 -6.145 -3.001 -0.616 1.097 H6 POK 20 POK H7 H7 H 0 1 N N N N N N 51.967 21.982 -5.579 -2.991 -1.205 -0.583 H7 POK 21 POK H8 H8 H 0 1 N N N N N N 50.623 20.055 -5.689 -1.529 0.688 -1.238 H8 POK 22 POK H9 H9 H 0 1 N N N N N N 52.039 18.950 -5.701 -1.539 1.277 0.441 H9 POK 23 POK H10 H10 H 0 1 N N N N N N 52.759 19.966 -7.882 -0.516 -0.853 1.194 H10 POK 24 POK H11 H11 H 0 1 N N N N N N 51.264 20.961 -7.879 -0.506 -1.442 -0.485 H11 POK 25 POK H12 H12 H 0 1 N N N N N N 51.357 17.974 -8.172 0.840 1.039 -0.404 H12 POK 26 POK H13 H13 H 0 1 N N N N N N 49.633 17.137 -9.341 1.154 -2.215 0.739 H13 POK 27 POK H14 H14 H 0 1 N N N N N N 49.660 21.103 -8.483 3.221 1.020 -0.383 H14 POK 28 POK H15 H15 H 0 1 N N N N N N 47.989 20.301 -10.671 4.518 -0.894 1.239 H15 POK 29 POK H16 H16 H 0 1 N N N N N N 47.696 21.695 -9.576 4.528 -1.484 -0.441 H16 POK 30 POK H17 H17 H 0 1 N N N N N N 45.892 19.571 -7.321 7.596 0.507 -0.178 H17 POK 31 POK HXT H3 H 0 1 N Y N Y N Y 54.267 18.126 -3.385 -6.651 -1.363 -1.042 H3 POK 32 # 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 POK CAA CMA SING N N 1 POK CAA NH2 SING N N 2 POK OMB CMA DOUB N N 3 POK NH1 CZ DOUB N N 4 POK CMA OMA SING N N 5 POK NH2 CZ SING N N 6 POK CZ NE SING N N 7 POK NE CD SING N N 8 POK CD CG SING N N 9 POK CG CB SING N N 10 POK CB CA SING N N 11 POK O C DOUB N N 12 POK CA C SING N N 13 POK CA N SING N N 14 POK N H SING N N 15 POK N H2 SING N N 16 POK CA HA SING N N 17 POK C OXT SING N N 18 POK CB H6 SING N N 19 POK CB H7 SING N N 20 POK CG H8 SING N N 21 POK CG H9 SING N N 22 POK CD H10 SING N N 23 POK CD H11 SING N N 24 POK NE H12 SING N N 25 POK NH1 H13 SING N N 26 POK NH2 H14 SING N N 27 POK CAA H15 SING N N 28 POK CAA H16 SING N N 29 POK OMA H17 SING N N 30 POK OXT HXT SING N N 31 # 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 POK InChI InChI 1.03 "InChI=1S/C8H16N4O4/c9-5(7(15)16)2-1-3-11-8(10)12-4-6(13)14/h5H,1-4,9H2,(H,13,14)(H,15,16)(H3,10,11,12)/t5-/m0/s1" POK InChIKey InChI 1.03 AZYVWHCRKHJLRB-YFKPBYRVSA-N POK SMILES_CANONICAL CACTVS 3.385 "N[C@@H](CCCNC(=N)NCC(O)=O)C(O)=O" POK SMILES CACTVS 3.385 "N[CH](CCCNC(=N)NCC(O)=O)C(O)=O" POK SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "[H]/N=C(\NCCC[C@@H](C(=O)O)N)/NCC(=O)O" POK SMILES "OpenEye OEToolkits" 2.0.7 "C(CC(C(=O)O)N)CNC(=N)NCC(=O)O" # _pdbx_chem_comp_identifier.comp_id POK _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program "OpenEye OEToolkits" _pdbx_chem_comp_identifier.program_version 2.0.7 _pdbx_chem_comp_identifier.identifier "(2~{S})-2-azanyl-5-[[~{N}-(2-hydroxy-2-oxoethyl)carbamimidoyl]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 POK "Create component" 2020-04-27 PDBE POK "Initial release" 2020-06-03 RCSB POK "Modify backbone" 2023-11-03 PDBE #