data_IAR # _chem_comp.id IAR _chem_comp.name "(2E)-5-[(diaminomethylidene)amino]-2-iminopentanoic acid" _chem_comp.type "PEPTIDE LINKING" _chem_comp.pdbx_type ATOMP _chem_comp.formula "C6 H12 N4 O2" _chem_comp.mon_nstd_parent_comp_id ARG _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2010-07-20 _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 172.185 _chem_comp.one_letter_code R _chem_comp.three_letter_code IAR _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag Y _chem_comp.pdbx_ideal_coordinates_details Corina _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 3NYC _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 IAR C C C 0 1 N N N Y N Y 6.650 12.752 19.162 3.582 -0.301 -0.001 C IAR 1 IAR N N N 0 1 N N N Y Y N 5.496 11.102 20.468 2.172 1.635 0.001 N IAR 2 IAR O O O 0 1 N N N Y N Y 7.605 12.998 18.405 3.660 -1.512 0.003 O IAR 3 IAR CA CA C 0 1 N N N Y N N 6.702 11.484 20.027 2.254 0.357 -0.001 CA IAR 4 IAR CB CB C 0 1 N N N N N N 8.034 10.856 20.366 0.999 -0.479 -0.001 CB IAR 5 IAR CD CD C 0 1 N N N N N N 9.722 10.703 22.267 -1.498 -0.409 -0.001 CD IAR 6 IAR NE NE N 0 1 N N N N N N 9.623 10.786 23.737 -2.670 0.470 0.000 NE IAR 7 IAR CG CG C 0 1 N N N N N N 8.632 11.536 21.601 -0.225 0.439 -0.000 CG IAR 8 IAR CZ CZ C 0 1 N N N N N N 9.363 9.687 24.439 -3.935 -0.070 0.000 CZ IAR 9 IAR NH1 NH1 N 0 1 N N N N N N 8.599 8.765 23.856 -5.035 0.755 0.001 NH1 IAR 10 IAR NH2 NH2 N 0 1 N N N N N N 9.805 9.454 25.675 -4.090 -1.364 -0.001 NH2 IAR 11 IAR H HN H 0 1 N Y N Y Y N 5.554 10.314 21.081 1.303 2.065 0.001 H IAR 12 IAR HB2 HB H 0 1 N N N N N N 7.889 9.786 20.574 0.982 -1.107 -0.892 HB2 IAR 13 IAR HB3 HBA H 0 1 N N N N N N 8.721 10.977 19.515 0.982 -1.109 0.888 HB3 IAR 14 IAR HD2 HD H 0 1 N N N N N N 10.705 11.082 21.952 -1.516 -1.039 0.889 HD2 IAR 15 IAR HD3 HDA H 0 1 N N N N N N 9.609 9.653 21.959 -1.516 -1.037 -0.891 HD3 IAR 16 IAR HG2 HG H 0 1 N N N N N N 9.071 12.495 21.290 -0.207 1.068 0.891 HG2 IAR 17 IAR HG3 HGA H 0 1 N N N N N N 7.826 11.699 22.331 -0.207 1.069 -0.890 HG3 IAR 18 IAR HH11 HNH1 H 0 0 N N N N N N 8.370 7.923 24.345 -4.919 1.718 0.002 HH11 IAR 19 IAR HH21 HNH2 H 0 0 N N N N N N 9.491 8.572 26.025 -4.982 -1.745 -0.001 HH21 IAR 20 IAR HH12 H12 H 0 0 N N N N N N 8.254 8.915 22.929 -5.926 0.374 0.001 HH12 IAR 21 IAR OXT OXT O 0 1 N Y N Y N Y ? ? ? 4.703 0.445 -0.001 OXT IAR 22 IAR HE HE H 0 1 N N N N N N 9.750 11.662 24.202 -2.554 1.433 0.001 HE IAR 23 IAR HXT HXT H 0 1 N Y N Y N Y ? ? ? 5.546 -0.028 -0.001 HXT IAR 24 # 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 IAR C CA SING N N 1 IAR N H SING N N 2 IAR O C DOUB N N 3 IAR CA N DOUB N N 4 IAR CA CB SING N N 5 IAR CB CG SING N N 6 IAR CB HB2 SING N N 7 IAR CB HB3 SING N N 8 IAR CD NE SING N N 9 IAR CD HD2 SING N N 10 IAR CD HD3 SING N N 11 IAR NE CZ SING N N 12 IAR CG CD SING N N 13 IAR CG HG2 SING N N 14 IAR CG HG3 SING N N 15 IAR CZ NH2 DOUB N N 16 IAR NH1 CZ SING N N 17 IAR NH1 HH11 SING N N 18 IAR NH2 HH21 SING N N 19 IAR NH1 HH12 SING N N 20 IAR C OXT SING N N 21 IAR NE HE SING N N 22 IAR OXT HXT SING N N 23 # 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 IAR SMILES ACDLabs 12.01 "O=C(O)C(=[N@H])CCCNC(=[N@H])N" IAR SMILES_CANONICAL CACTVS 3.370 "NC(=N)NCCCC(=N)C(O)=O" IAR SMILES CACTVS 3.370 "NC(=N)NCCCC(=N)C(O)=O" IAR SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "[H]/N=C(\CCCN/C(=N/[H])/N)/C(=O)O" IAR SMILES "OpenEye OEToolkits" 1.7.0 "C(CC(=N)C(=O)O)CNC(=N)N" IAR InChI InChI 1.03 "InChI=1S/C6H12N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h7H,1-3H2,(H,11,12)(H4,8,9,10)/b7-4+" IAR InChIKey InChI 1.03 YWGYOCPWFDUKSA-QPJJXVBHSA-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 IAR "SYSTEMATIC NAME" ACDLabs 12.01 "(2E)-5-carbamimidamido-2-iminopentanoic acid" IAR "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.0 "5-carbamimidamido-2-imino-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 IAR "Create component" 2010-07-20 RCSB IAR "Other modification" 2011-03-24 RCSB IAR "Modify descriptor" 2011-06-04 RCSB IAR "Modify backbone" 2023-11-03 PDBE #