data_NRG # _chem_comp.id NRG _chem_comp.name N-OMEGA-NITRO-L-ARGININE _chem_comp.type "L-PEPTIDE LINKING" _chem_comp.pdbx_type HETAIN _chem_comp.formula "C6 H13 N5 O4" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms NNA _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 1999-07-28 _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 219.199 _chem_comp.one_letter_code ? _chem_comp.three_letter_code NRG _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details ? _chem_comp.pdbx_ideal_coordinates_missing_flag Y _chem_comp.pdbx_model_coordinates_db_code 1ED5 _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 NRG N N N 0 1 N N N Y Y N 8.158 15.481 35.406 3.703 1.798 -0.203 N NRG 1 NRG CA CA C 0 1 N N S Y N N 8.698 16.035 34.146 3.629 0.461 0.401 CA NRG 2 NRG CB CB C 0 1 N N N N N N 8.654 14.935 33.044 2.390 -0.268 -0.124 CB NRG 3 NRG CG CG C 0 1 N N N N N N 9.388 13.647 33.460 1.131 0.461 0.351 CG NRG 4 NRG CD CD C 0 1 N N N N N N 8.913 12.463 32.589 -0.108 -0.267 -0.174 CD NRG 5 NRG NE NE N 0 1 N N N N N N 7.447 12.398 32.434 -1.314 0.430 0.280 NE NRG 6 NRG CZ CZ C 0 1 N N N N N N 6.817 11.803 31.443 -2.556 -0.044 -0.070 CZ NRG 7 NRG NH1 NH1 N 0 1 N N N N N N 7.524 11.243 30.441 -3.687 0.611 0.357 NH1 NRG 8 NRG NH2 NH2 N 0 1 N N N N N N 5.488 11.757 31.472 -2.661 -1.114 -0.806 NH2 NRG 9 NRG C C C 0 1 N N N Y N Y 7.911 17.260 33.691 4.863 -0.324 0.038 C NRG 10 NRG O OA1 O 0 1 N N N Y N Y 8.273 17.817 32.644 5.221 -1.390 0.771 OA1 NRG 11 NRG OXT OA2 O 0 1 N Y N Y N Y 6.949 17.629 34.390 5.532 0.007 -0.913 OA2 NRG 12 NRG N1 N1 N 1 1 N N N N N N 6.999 10.706 29.201 -4.951 0.060 0.109 N1 NRG 13 NRG O2 O2 O -1 1 N N N N N N 7.771 10.400 28.319 -5.094 -1.150 0.086 O2 NRG 14 NRG O3 O3 O 0 1 N N N N N N 5.783 10.642 29.001 -5.907 0.790 -0.083 O3 NRG 15 NRG H HN1 H 0 1 N N N Y Y N 8.036 14.493 35.311 4.582 2.199 0.088 HN1 NRG 16 NRG H2 HN2 H 0 1 N Y N Y Y N 8.796 15.668 36.153 3.762 1.662 -1.201 HN2 NRG 17 NRG HA HCA H 0 1 N N N Y N N 9.737 16.352 34.321 3.563 0.554 1.485 HCA NRG 18 NRG HCB1 HCB1 H 0 0 N N N N N N 7.601 14.686 32.844 2.411 -0.283 -1.213 HCB1 NRG 19 NRG HCB2 HCB2 H 0 0 N N N N N N 9.160 15.335 32.153 2.382 -1.290 0.254 HCB2 NRG 20 NRG HCG1 HCG1 H 0 0 N N N N N N 10.471 13.786 33.325 1.109 0.477 1.440 HCG1 NRG 21 NRG HCG2 HCG2 H 0 0 N N N N N N 9.167 13.430 34.516 1.138 1.483 -0.027 HCG2 NRG 22 NRG HCD1 HCD1 H 0 0 N N N N N N 9.359 12.572 31.589 -0.087 -0.283 -1.263 HCD1 NRG 23 NRG HCD2 HCD2 H 0 0 N N N N N N 9.229 11.539 33.095 -0.116 -1.290 0.204 HCD2 NRG 24 NRG HNE HNE H 0 1 N N N N N N 6.889 12.840 33.136 -1.236 1.227 0.828 HNE NRG 25 NRG HNH1 HNH1 H 0 0 N N N N N N 8.515 11.193 30.566 -3.610 1.455 0.829 HNH1 NRG 26 NRG HNH2 HNH2 H 0 0 N N N N N N 5.139 12.215 32.289 -3.530 -1.395 -1.133 HNH2 NRG 27 NRG HXT HOA2 H 0 0 N Y N Y N Y 6.546 18.394 33.996 ? ? ? HOA2 NRG 28 # 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 NRG N CA SING N N 1 NRG N H SING N N 2 NRG N H2 SING N N 3 NRG CA CB SING N N 4 NRG CA C SING N N 5 NRG CA HA SING N N 6 NRG CB CG SING N N 7 NRG CB HCB1 SING N N 8 NRG CB HCB2 SING N N 9 NRG CG CD SING N N 10 NRG CG HCG1 SING N N 11 NRG CG HCG2 SING N N 12 NRG CD NE SING N N 13 NRG CD HCD1 SING N N 14 NRG CD HCD2 SING N N 15 NRG NE CZ SING N N 16 NRG NE HNE SING N N 17 NRG CZ NH1 SING N N 18 NRG CZ NH2 DOUB N E 19 NRG NH1 N1 SING N N 20 NRG NH1 HNH1 SING N N 21 NRG NH2 HNH2 SING N N 22 NRG C O DOUB N N 23 NRG C OXT SING N N 24 NRG OXT HXT SING N N 25 NRG N1 O2 SING N N 26 NRG N1 O3 DOUB N N 27 # 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 NRG SMILES ACDLabs 10.04 "[O-][N+](=O)NC(=[N@H])NCCCC(C(=O)O)N" NRG SMILES_CANONICAL CACTVS 3.341 "N[C@@H](CCCNC(=N)N[N+]([O-])=O)C(O)=O" NRG SMILES CACTVS 3.341 "N[CH](CCCNC(=N)N[N+]([O-])=O)C(O)=O" NRG SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "[H]/N=C(\NCCC[C@@H](C(=O)O)N)/N[N+](=O)[O-]" NRG SMILES "OpenEye OEToolkits" 1.5.0 "[H]N=C(NCCCC(C(=O)O)N)N[N+](=O)[O-]" NRG InChI InChI 1.03 "InChI=1S/C6H13N5O4/c7-4(5(12)13)2-1-3-9-6(8)10-11(14)15/h4H,1-3,7H2,(H,12,13)(H3,8,9,10)/t4-/m0/s1" NRG InChIKey InChI 1.03 MRAUNPAHJZDYCK-BYPYZUCNSA-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 NRG "SYSTEMATIC NAME" ACDLabs 10.04 "N~5~-(N-nitrocarbamimidoyl)-L-ornithine" NRG "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2S)-2-amino-5-[(N-nitrocarbamimidoyl)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 NRG "Create component" 1999-07-28 EBI NRG "Modify descriptor" 2011-06-04 RCSB NRG "Modify synonyms" 2020-06-05 PDBE NRG "Modify backbone" 2023-11-03 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id NRG _pdbx_chem_comp_synonyms.name NNA _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? #