data_JNR
# 
_chem_comp.id                                    JNR 
_chem_comp.name                                  "(2~{R})-2-benzamido-5-carbamimidamido-pentanoic acid" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C13 H18 N4 O3" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2022-08-24 
_chem_comp.pdbx_modified_date                    2025-10-06 
_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                        278.307 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     JNR 
_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        7XXQ 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBJ 
_chem_comp.pdbx_pcm                              Y 
# 
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 
JNR N1  N1  N 0 1 N N N N N N 23.150 6.337  40.472 5.748  2.561  0.678  N1  JNR 1  
JNR C2  C1  C 0 1 N N N N N N 24.366 9.246  42.275 3.358  -0.070 -0.173 C2  JNR 2  
JNR C3  C2  C 0 1 N N N N N N 23.713 10.602 42.244 1.944  -0.285 0.371  C3  JNR 3  
JNR C4  C3  C 0 1 N N N N N N 24.725 11.657 42.644 1.328  -1.522 -0.285 C4  JNR 4  
JNR C5  C4  C 0 1 N N R N N N 24.312 13.083 42.273 -0.086 -1.737 0.259  C5  JNR 5  
JNR C6  C5  C 0 1 N N N N N N 21.904 13.180 41.346 -2.030 -0.303 0.582  C6  JNR 6  
JNR C7  C6  C 0 1 Y N N N N N 21.243 13.693 40.091 -2.892 0.826  0.173  C7  JNR 7  
JNR C1  C7  C 0 1 N N N N N N 23.990 7.120  41.124 5.223  1.507  0.119  C1  JNR 8  
JNR N2  N2  N 0 1 N N N N N N 25.187 6.681  41.472 5.943  0.787  -0.804 N2  JNR 9  
JNR N3  N3  N 0 1 N N N N N N 23.638 8.364  41.393 3.949  1.115  0.454  N3  JNR 10 
JNR N4  N4  N 0 1 N N N N N N 23.245 13.132 41.265 -0.940 -0.617 -0.146 N4  JNR 11 
JNR O1  O1  O 0 1 N N N N N N 21.215 12.787 42.286 -2.304 -0.949 1.575  O1  JNR 12 
JNR C8  C8  C 0 1 Y N N N N N 21.876 14.672 39.318 -4.021 1.154  0.925  C8  JNR 13 
JNR C9  C9  C 0 1 Y N N N N N 21.265 15.192 38.184 -4.821 2.210  0.538  C9  JNR 14 
JNR C10 C10 C 0 1 Y N N N N N 20.033 14.708 37.791 -4.506 2.942  -0.593 C10 JNR 15 
JNR C11 C11 C 0 1 Y N N N N N 19.409 13.712 38.531 -3.388 2.622  -1.343 C11 JNR 16 
JNR C12 C12 C 0 1 Y N N N N N 20.009 13.204 39.673 -2.576 1.573  -0.963 C12 JNR 17 
JNR C13 C13 C 0 1 N N N N N N 24.190 14.021 43.488 -0.647 -3.022 -0.292 C13 JNR 18 
JNR O2  O2  O 0 1 N N N N N N 24.369 13.537 44.607 -0.025 -4.186 -0.047 O2  JNR 19 
JNR O3  O3  O 0 1 N N N N N N 24.159 15.220 43.236 -1.656 -3.005 -0.956 O3  JNR 20 
JNR H1  H1  H 0 1 N N N N N N 23.539 5.432  40.300 6.647  2.838  0.442  H1  JNR 21 
JNR H3  H3  H 0 1 N N N N N N 24.343 8.847  43.300 3.970  -0.944 0.052  H3  JNR 22 
JNR H4  H4  H 0 1 N N N N N N 25.410 9.329  41.937 3.314  0.074  -1.253 H4  JNR 23 
JNR H5  H5  H 0 1 N N N N N N 23.348 10.810 41.228 1.988  -0.429 1.450  H5  JNR 24 
JNR H6  H6  H 0 1 N N N N N N 22.868 10.619 42.948 1.332  0.589  0.146  H6  JNR 25 
JNR H7  H7  H 0 1 N N N N N N 24.863 11.609 43.734 1.284  -1.378 -1.364 H7  JNR 26 
JNR H8  H8  H 0 1 N N N N N N 25.678 11.431 42.143 1.940  -2.396 -0.060 H8  JNR 27 
JNR H9  H9  H 0 1 N N N N N N 25.194 13.472 41.743 -0.052 -1.792 1.347  H9  JNR 28 
JNR H10 H10 H 0 1 N N N N N N 25.827 7.291  41.939 6.843  1.064  -1.041 H10 JNR 29 
JNR H11 H11 H 0 1 N N N N N N 25.453 5.739  41.268 5.553  0.003  -1.220 H11 JNR 30 
JNR H12 H12 H 0 1 N N N N N N 22.811 8.719  40.956 3.440  1.622  1.106  H12 JNR 31 
JNR H13 H13 H 0 1 N N N N N N 23.586 13.129 40.325 -0.721 -0.102 -0.938 H13 JNR 32 
JNR H14 H14 H 0 1 N N N N N N 22.854 15.029 39.607 -4.268 0.583  1.807  H14 JNR 33 
JNR H15 H15 H 0 1 N N N N N N 21.750 15.970 37.613 -5.695 2.464  1.119  H15 JNR 34 
JNR H16 H16 H 0 1 N N N N N N 19.554 15.104 36.908 -5.135 3.767  -0.891 H16 JNR 35 
JNR H17 H17 H 0 1 N N N N N N 18.449 13.330 38.215 -3.148 3.198  -2.224 H17 JNR 36 
JNR H18 H18 H 0 1 N N N N N N 19.518 12.427 40.240 -1.704 1.324  -1.549 H18 JNR 37 
JNR H2  H2  H 0 1 N N N N N N 24.479 14.236 45.241 -0.422 -4.984 -0.421 H2  JNR 38 
# 
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 
JNR C10 C9  DOUB Y N 1  
JNR C10 C11 SING Y N 2  
JNR C9  C8  SING Y N 3  
JNR C11 C12 DOUB Y N 4  
JNR C8  C7  DOUB Y N 5  
JNR C12 C7  SING Y N 6  
JNR C7  C6  SING N N 7  
JNR N1  C1  DOUB N N 8  
JNR C1  N3  SING N N 9  
JNR C1  N2  SING N N 10 
JNR N4  C6  SING N N 11 
JNR N4  C5  SING N N 12 
JNR C6  O1  DOUB N N 13 
JNR N3  C2  SING N N 14 
JNR C3  C2  SING N N 15 
JNR C3  C4  SING N N 16 
JNR C5  C4  SING N N 17 
JNR C5  C13 SING N N 18 
JNR O3  C13 DOUB N N 19 
JNR C13 O2  SING N N 20 
JNR N1  H1  SING N N 21 
JNR C2  H3  SING N N 22 
JNR C2  H4  SING N N 23 
JNR C3  H5  SING N N 24 
JNR C3  H6  SING N N 25 
JNR C4  H7  SING N N 26 
JNR C4  H8  SING N N 27 
JNR C5  H9  SING N N 28 
JNR N2  H10 SING N N 29 
JNR N2  H11 SING N N 30 
JNR N3  H12 SING N N 31 
JNR N4  H13 SING N N 32 
JNR C8  H14 SING N N 33 
JNR C9  H15 SING N N 34 
JNR C10 H16 SING N N 35 
JNR C11 H17 SING N N 36 
JNR C12 H18 SING N N 37 
JNR O2  H2  SING N N 38 
# 
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 
JNR InChI            InChI                1.06  "InChI=1S/C13H18N4O3/c14-13(15)16-8-4-7-10(12(19)20)17-11(18)9-5-2-1-3-6-9/h1-3,5-6,10H,4,7-8H2,(H,17,18)(H,19,20)(H4,14,15,16)/t10-/m1/s1" 
JNR InChIKey         InChI                1.06  RSYYQCDERUOEFI-SNVBAGLBSA-N                                                                                                                 
JNR SMILES_CANONICAL CACTVS               3.385 "NC(=N)NCCC[C@@H](NC(=O)c1ccccc1)C(O)=O"                                                                                                    
JNR SMILES           CACTVS               3.385 "NC(=N)NCCC[CH](NC(=O)c1ccccc1)C(O)=O"                                                                                                      
JNR SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "[H]/N=C(\N)/NCCC[C@H](C(=O)O)NC(=O)c1ccccc1"                                                                                               
JNR SMILES           "OpenEye OEToolkits" 2.0.7 "c1ccc(cc1)C(=O)NC(CCCNC(=N)N)C(=O)O"                                                                                                       
# 
_pdbx_chem_comp_identifier.comp_id           JNR 
_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~{R})-2-benzamido-5-carbamimidamido-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 
JNR "Create component" 2022-08-24 PDBJ 
JNR "Initial release"  2024-08-14 RCSB 
JNR "Modify PCM"       2025-10-06 PDBE 
# 
_pdbx_chem_comp_pcm.pcm_id                             1 
_pdbx_chem_comp_pcm.comp_id                            JNR 
_pdbx_chem_comp_pcm.modified_residue_id                SER 
_pdbx_chem_comp_pcm.type                               None 
_pdbx_chem_comp_pcm.category                           "Covalent chemical modification" 
_pdbx_chem_comp_pcm.position                           "Amino-acid side chain" 
_pdbx_chem_comp_pcm.polypeptide_position               "Any position" 
_pdbx_chem_comp_pcm.comp_id_linking_atom               C13 
_pdbx_chem_comp_pcm.modified_residue_id_linking_atom   OG 
_pdbx_chem_comp_pcm.uniprot_specific_ptm_accession     ? 
_pdbx_chem_comp_pcm.uniprot_generic_ptm_accession      ? 
# 
