Chemical Components in the PDB

pdbe.org/chem
wwPDB
EMDataBank
spacer

JNR : Summary

Code

JNR

One-letter code

X

Molecule name

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

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 (2~{R})-2-benzamido-5-carbamimidamido-pentanoic acid

Formula

C13 H18 N4 O3

Formal charge

0

Molecular weight

278.307 Da

SMILES

TypeProgramVersionDescriptor
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

IUPAC InChI

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

IUPAC InChI key

RSYYQCDERUOEFI-SNVBAGLBSA-N
JNR

wwPDB Information

Atom count

38 (20 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2022-08-24

Last modified at

2024-08-09

Status

Released

Obsoleted

Not Assigned