data_0AR # _chem_comp.id 0AR _chem_comp.name "N-[N-[(4S)-4-azanyl-5-hydroxy-5-oxo-pentyl]carbamimidoyl]ethanamide" _chem_comp.type "L-PEPTIDE LINKING" _chem_comp.pdbx_type ATOMP _chem_comp.formula "C8 H16 N4 O3" _chem_comp.mon_nstd_parent_comp_id ARG _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2009-07-10 _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 216.238 _chem_comp.one_letter_code R _chem_comp.three_letter_code 0AR _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 1W9U _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 0AR C C C 0 1 N N N Y N Y 70.267 3.590 -5.657 4.523 -0.021 -0.214 C 0AR 1 0AR N N N 0 1 N N N Y Y N 72.394 2.445 -5.268 3.088 -1.580 0.975 N 0AR 2 0AR O O O 0 1 N N N Y N Y 69.569 2.880 -4.934 5.226 -0.017 0.769 O 0AR 3 0AR CA CA C 0 1 N N S Y N N 71.526 3.012 -6.312 3.155 -0.651 -0.160 CA 0AR 4 0AR CB CB C 0 1 N N N N N N 71.110 1.914 -7.294 2.098 0.442 0.012 CB 0AR 5 0AR CD CD C 0 1 N N N N N N 71.886 0.306 -9.078 -0.355 0.908 0.114 CD 0AR 6 0AR NE NE N 0 1 N N N N N N 71.918 -0.889 -8.222 -1.690 0.310 0.046 NE 0AR 7 0AR CG CG C 0 1 N N N N N N 72.253 1.530 -8.236 0.703 -0.184 -0.058 CG 0AR 8 0AR CZ CZ C 0 1 N N N N N N 71.799 -2.114 -8.728 -2.806 1.102 0.176 CZ 0AR 9 0AR C0B C0B C 0 1 N N N N N N 71.755 -4.427 -8.285 -4.203 -0.769 -0.189 C0B 0AR 10 0AR O0C O0C O 0 1 N N N N N N 71.612 -4.713 -9.473 -3.222 -1.471 -0.308 O0C 0AR 11 0AR C1B C1B C 0 1 N N N N N N 71.826 -5.529 -7.226 -5.579 -1.381 -0.255 C1B 0AR 12 0AR NH1 NH1 N 0 1 N N N N N N 71.619 -2.287 -10.035 -2.677 2.365 0.462 NH1 0AR 13 0AR NH2 NH2 N 0 1 N N N N N N 71.855 -3.149 -7.892 -4.064 0.558 0.003 NH2 0AR 14 0AR H HN H 0 1 N N N Y Y N 73.218 2.066 -5.689 3.733 -2.347 0.854 HN 0AR 15 0AR H2 HNA H 0 1 N Y N Y Y N 72.650 3.163 -4.621 3.258 -1.100 1.847 HNA 0AR 16 0AR HA HA H 0 1 N N N Y N N 72.073 3.800 -6.850 2.969 -1.194 -1.086 HA 0AR 17 0AR HB HB H 0 1 N N N N N N 70.811 1.024 -6.721 2.230 0.927 0.979 HB 0AR 18 0AR HBA HBA H 0 1 N N N N N N 70.265 2.281 -7.896 2.205 1.180 -0.782 HBA 0AR 19 0AR HD HD H 0 1 N N N N N N 70.877 0.434 -9.497 -0.247 1.647 -0.681 HD 0AR 20 0AR HDA HDA H 0 1 N N N N N N 72.609 0.192 -9.900 -0.222 1.393 1.081 HDA 0AR 21 0AR HNE HNE H 0 1 N N N N N N 72.032 -0.778 -7.235 -1.787 -0.646 -0.090 HNE 0AR 22 0AR HG HG H 0 1 N N N N N N 72.461 2.376 -8.908 0.570 -0.669 -1.026 HG 0AR 23 0AR HGA HGA H 0 1 N N N N N N 73.146 1.296 -7.637 0.595 -0.922 0.736 HGA 0AR 24 0AR H1B H1B H 0 1 N N N N N N 71.732 -6.512 -7.712 -6.330 -0.600 -0.128 H1B 0AR 25 0AR H1BA H1BA H 0 0 N N N N N N 72.791 -5.471 -6.701 -5.716 -1.863 -1.223 H1BA 0AR 26 0AR H1BB H1BB H 0 0 N N N N N N 71.007 -5.397 -6.504 -5.686 -2.121 0.538 H1BB 0AR 27 0AR HNH1 HNH1 H 0 0 N N N N N N 71.537 -3.254 -10.277 -3.464 2.908 0.625 HNH1 0AR 28 0AR HNH2 HNH2 H 0 0 N N N N N N 71.978 -2.963 -6.917 -4.847 1.130 0.019 HNH2 0AR 29 0AR OXT OXT O 0 1 N Y N Y N Y ? ? ? 4.959 0.541 -1.352 OXT 0AR 30 0AR HXT HXT H 0 1 N Y N Y N Y ? ? ? 5.842 0.936 -1.337 HXT 0AR 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 0AR CA C SING N N 1 0AR C O DOUB N N 2 0AR CA N SING N N 3 0AR N H SING N N 4 0AR N H2 SING N N 5 0AR CB CA SING N N 6 0AR CA HA SING N N 7 0AR CG CB SING N N 8 0AR CB HB SING N N 9 0AR CB HBA SING N N 10 0AR CD CG SING N N 11 0AR CD NE SING N N 12 0AR CD HD SING N N 13 0AR CD HDA SING N N 14 0AR CZ NE SING N N 15 0AR NE HNE SING N N 16 0AR CG HG SING N N 17 0AR CG HGA SING N N 18 0AR NH1 CZ DOUB N N 19 0AR CZ NH2 SING N N 20 0AR O0C C0B DOUB N N 21 0AR C0B NH2 SING N N 22 0AR C0B C1B SING N N 23 0AR C1B H1B SING N N 24 0AR C1B H1BA SING N N 25 0AR C1B H1BB SING N N 26 0AR NH1 HNH1 SING N N 27 0AR NH2 HNH2 SING N N 28 0AR C OXT SING N N 29 0AR 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 0AR SMILES ACDLabs 11.02 "O=C(O)C(N)CCCNC(=[N@H])NC(=O)C" 0AR SMILES_CANONICAL CACTVS 3.352 "CC(=O)NC(=N)NCCC[C@H](N)C(O)=O" 0AR SMILES CACTVS 3.352 "CC(=O)NC(=N)NCCC[CH](N)C(O)=O" 0AR SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "[H]/N=C(/NCCC[C@@H](C(=O)O)N)\NC(=O)C" 0AR SMILES "OpenEye OEToolkits" 1.7.0 "CC(=O)NC(=N)NCCCC(C(=O)O)N" 0AR InChI InChI 1.03 "InChI=1S/C8H16N4O3/c1-5(13)12-8(10)11-4-2-3-6(9)7(14)15/h6H,2-4,9H2,1H3,(H,14,15)(H3,10,11,12,13)/t6-/m0/s1" 0AR InChIKey InChI 1.03 IHBIRUKKKZVHQW-LURJTMIESA-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 0AR "SYSTEMATIC NAME" ACDLabs 11.02 "N~5~-(N-acetylcarbamimidoyl)-L-ornithine" 0AR "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.6.1 "(2S)-2-azanyl-5-[(N-ethanoylcarbamimidoyl)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 0AR "Create component" 2009-07-10 RCSB 0AR "Modify descriptor" 2011-06-04 RCSB 0AR "Other modification" 2019-04-12 PDBE 0AR "Modify backbone" 2023-11-03 PDBE #