data_C4G # _chem_comp.id C4G _chem_comp.name "N~5~-[N-(3-aminopropyl)carbamimidoyl]-L-ornithine" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C9 H21 N5 O2" _chem_comp.mon_nstd_parent_comp_id ARG _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2017-09-13 _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 231.295 _chem_comp.one_letter_code ? _chem_comp.three_letter_code C4G _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 6AYN _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 C4G N N N 0 1 N N N Y Y N 3.169 3.607 28.558 -4.248 1.826 0.437 N C4G 1 C4G CA CA C 0 1 N N S Y N N 3.232 3.909 27.232 -4.244 0.592 -0.359 CA C4G 2 C4G C C C 0 1 N N N Y N Y 3.829 5.162 27.010 -5.538 -0.150 -0.143 C C4G 3 C4G O O O 0 1 N N N Y N Y 3.439 5.898 26.059 -6.211 0.082 0.832 O C4G 4 C4G CB CB C 0 1 N N N N N N 1.855 3.869 26.560 -3.072 -0.291 0.075 CB C4G 5 C4G CG CG C 0 1 N N N N N N 1.234 2.501 26.841 -1.754 0.411 -0.259 CG C4G 6 C4G CD CD C 0 1 N N N N N N -0.054 2.317 25.940 -0.582 -0.472 0.176 CD C4G 7 C4G NE NE N 0 1 N N N N N N -0.685 1.081 26.258 0.680 0.200 -0.144 NE C4G 8 C4G CZ CZ C 0 1 N N N N N N -1.635 0.626 25.434 1.877 -0.407 0.156 CZ C4G 9 C4G NH1 NH1 N 0 1 N N N N N N -1.916 1.406 24.350 1.889 -1.579 0.725 NH1 C4G 10 C4G NH2 NH2 N 0 1 N N N N N N -2.469 -0.485 25.362 3.061 0.224 -0.144 NH2 C4G 11 C4G C01 C01 C 0 1 N N N N N N -3.442 -1.171 27.390 5.490 0.484 -0.258 C01 C4G 12 C4G C02 C02 C 0 1 N N N N N N -2.410 -1.498 26.373 4.337 -0.422 0.176 C02 C4G 13 C4G C03 C03 C 0 1 N N N N N N -4.781 -1.600 26.942 6.822 -0.191 0.076 C03 C4G 14 C4G N01 N01 N 0 1 N N N N N N -5.825 -0.821 27.674 7.930 0.679 -0.340 N01 C4G 15 C4G H H1 H 0 1 N N N Y Y N 4.087 3.645 28.953 -4.974 2.455 0.126 H1 C4G 16 C4G H2 H2 H 0 1 N Y N Y Y N 2.578 4.267 29.022 -4.344 1.622 1.421 H2 C4G 17 C4G HA H4 H 0 1 N N N Y N N 3.846 3.147 26.729 -4.139 0.841 -1.415 H4 C4G 18 C4G H6 H6 H 0 1 N N N N N N 1.964 4.014 25.475 -3.128 -0.467 1.149 H6 C4G 19 C4G H7 H7 H 0 1 N N N N N N 1.214 4.662 26.973 -3.120 -1.244 -0.452 H7 C4G 20 C4G H8 H8 H 0 1 N N N N N N 0.952 2.436 27.902 -1.698 0.587 -1.333 H8 C4G 21 C4G H9 H9 H 0 1 N N N N N N 1.963 1.711 26.606 -1.706 1.364 0.269 H9 C4G 22 C4G H10 H10 H 0 1 N N N N N N 0.238 2.317 24.879 -0.638 -0.648 1.250 H10 C4G 23 C4G H11 H11 H 0 1 N N N N N N -0.754 3.145 26.128 -0.630 -1.425 -0.352 H11 C4G 24 C4G H12 H12 H 0 1 N N N N N N -0.425 0.567 27.075 0.671 1.072 -0.568 H12 C4G 25 C4G H13 H13 H 0 1 N N N N N N -1.353 2.232 24.327 1.053 -2.024 0.937 H13 C4G 26 C4G H14 H14 H 0 1 N N N N N N -3.112 -0.577 24.602 3.053 1.097 -0.567 H14 C4G 27 C4G H15 H15 H 0 1 N N N N N N -3.196 -1.685 28.331 5.431 0.659 -1.332 H15 C4G 28 C4G H16 H16 H 0 1 N N N N N N -3.450 -0.084 27.558 5.423 1.436 0.269 H16 C4G 29 C4G H17 H17 H 0 1 N N N N N N -2.617 -2.483 25.930 4.396 -0.597 1.250 H17 C4G 30 C4G H18 H18 H 0 1 N N N N N N -1.413 -1.507 26.838 4.404 -1.374 -0.351 H18 C4G 31 C4G H19 H19 H 0 1 N N N N N N -4.881 -1.421 25.861 6.882 -0.365 1.150 H19 C4G 32 C4G H20 H20 H 0 1 N N N N N N -4.911 -2.672 27.150 6.890 -1.142 -0.451 H20 C4G 33 C4G H21 H21 H 0 1 N N N N N N -6.732 -1.112 27.370 7.854 1.591 0.085 H21 C4G 34 C4G H22 H22 H 0 1 N N N N N N -5.734 -0.984 28.657 8.821 0.256 -0.130 H22 C4G 35 C4G OXT O1 O 0 1 N Y N Y N Y 4.824 5.504 27.825 -5.942 -1.067 -1.036 O1 C4G 36 C4G HXT H3 H 0 1 N Y N Y N Y 5.164 6.354 27.571 -6.779 -1.517 -0.854 H3 C4G 37 # 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 C4G NH1 CZ DOUB N N 1 C4G NH2 CZ SING N N 2 C4G NH2 C02 SING N N 3 C4G CZ NE SING N N 4 C4G CD NE SING N N 5 C4G CD CG SING N N 6 C4G O C DOUB N N 7 C4G C02 C01 SING N N 8 C4G CB CG SING N N 9 C4G CB CA SING N N 10 C4G C03 C01 SING N N 11 C4G C03 N01 SING N N 12 C4G C CA SING N N 13 C4G CA N SING N N 14 C4G N H SING N N 15 C4G N H2 SING N N 16 C4G CA HA SING N N 17 C4G CB H6 SING N N 18 C4G CB H7 SING N N 19 C4G CG H8 SING N N 20 C4G CG H9 SING N N 21 C4G CD H10 SING N N 22 C4G CD H11 SING N N 23 C4G NE H12 SING N N 24 C4G NH1 H13 SING N N 25 C4G NH2 H14 SING N N 26 C4G C01 H15 SING N N 27 C4G C01 H16 SING N N 28 C4G C02 H17 SING N N 29 C4G C02 H18 SING N N 30 C4G C03 H19 SING N N 31 C4G C03 H20 SING N N 32 C4G N01 H21 SING N N 33 C4G N01 H22 SING N N 34 C4G C OXT SING N N 35 C4G OXT HXT SING N N 36 # 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 C4G SMILES ACDLabs 12.01 "NC(C(O)=O)CCCN\C(=N)NCCCN" C4G InChI InChI 1.03 "InChI=1S/C9H21N5O2/c10-4-2-6-14-9(12)13-5-1-3-7(11)8(15)16/h7H,1-6,10-11H2,(H,15,16)(H3,12,13,14)/t7-/m0/s1" C4G InChIKey InChI 1.03 SXJFFTCQBXWXAY-ZETCQYMHSA-N C4G SMILES_CANONICAL CACTVS 3.385 "NCCCNC(=N)NCCC[C@H](N)C(O)=O" C4G SMILES CACTVS 3.385 "NCCCNC(=N)NCCC[CH](N)C(O)=O" C4G SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "[H]/N=C(/NCCC[C@@H](C(=O)O)N)\NCCCN" C4G SMILES "OpenEye OEToolkits" 2.0.6 "C(CC(C(=O)O)N)CNC(=N)NCCCN" # 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 C4G "SYSTEMATIC NAME" ACDLabs 12.01 "N~5~-[N-(3-aminopropyl)carbamimidoyl]-L-ornithine" C4G "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "(2~{S})-2-azanyl-5-[[~{N}-(3-azanylpropyl)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 C4G "Create component" 2017-09-13 RCSB C4G "Initial release" 2017-12-13 RCSB C4G "Modify backbone" 2023-11-03 PDBE #