JNR

(2~{R})-2-benzamido-5-carbamimidamido-pentanoic acid

Created:	2022-08-24
Last modified:	2024-08-14

Find Related PDB Entry
1 entries where JNR is found as a standalone ligand

Find related ligands:

Similar Ligands (Stereospecific) Similar Ligands (including Stereoisomers) Similar Ligands (Quick Screen) Similar Ligands (Substructure Stereospecific) Similar Ligands (Substructure including Stereoisomers)

Chemical Details
Formal Charge	0
Atom Count	38
Chiral Atom Count	1
Bond Count	38
Aromatic Bond Count	6

2D diagram of JNR

Toggle Hydrogen Toggle Labels

Chemical Component Summary
Name	(2~{R})-2-benzamido-5-carbamimidamido-pentanoic acid
Systematic Name (OpenEye OEToolkits)	(2~{R})-2-benzamido-5-carbamimidamido-pentanoic acid
Formula	C₁₃ H₁₈ N₄ O₃
Molecular Weight	278.307
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	CACTVS	3.385	NC(=N)NCCC[CH](NC(=O)c1ccccc1)C(O)=O
SMILES	OpenEye OEToolkits	2.0.7	c1ccc(cc1)C(=O)NC(CCCNC(=N)N)C(=O)O
Canonical SMILES	CACTVS	3.385	NC(=N)NCCC[C@@H](NC(=O)c1ccccc1)C(O)=O
Canonical SMILES	OpenEye OEToolkits	2.0.7	[H]/N=C(\N)/NCCC[C@H](C(=O)O)NC(=O)c1ccccc1
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
InChIKey	InChI	1.06	RSYYQCDERUOEFI-SNVBAGLBSA-N

Related Resource References

Resource Name	Reference
PubChem	656500, 7005101
ChEBI	CHEBI:57908, CHEBI:16820

RCSB PDB Core Operations are funded by the U.S. National Science Foundation (DBI-2321666), the US Department of Energy (DE-SC0019749), and the National Cancer Institute, National Institute of Allergy and Infectious Diseases, and National Institute of General Medical Sciences of the National Institutes of Health under grant R01GM157729.