Chemical Components in the PDB

pdbe.org/chem
wwPDB
EMDataBank
spacer

SJ2 : Summary

Code

SJ2

One-letter code

X

Molecule name

~{N}-[(2~{S})-5-carbamimidamido-1-oxidanyl-pentan-2-yl]-~{N}-methyl-ethanamide

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 ~{N}-[(2~{S})-5-carbamimidamido-1-oxidanyl-pentan-2-yl]-~{N}-methyl-ethanamide

Formula

C9 H20 N4 O2

Formal charge

0

Molecular weight

216.281 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 CN([CH](CO)CCCNC(N)=N)C(C)=O
SMILES OpenEye OEToolkits 2.0.7 CC(=O)N(C)C(CCCNC(=N)N)CO
Canonical SMILES CACTVS 3.385 CN([C@H](CO)CCCNC(N)=N)C(C)=O
Canonical SMILES OpenEye OEToolkits 2.0.7 [H]/N=C(/N)\NCCC[C@@H](CO)N(C)C(=O)C

IUPAC InChI

InChI=1S/C9H20N4O2/c1-7(15)13(2)8(6-14)4-3-5-12-9(10)11/h8,14H,3-6H2,1-2H3,(H4,10,11,12)/t8-/m0/s1

IUPAC InChI key

FVJAWAIBRGBBJT-QMMMGPOBSA-N
SJ2

wwPDB Information

Atom count

35 (15 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2020-11-16

Last modified at

2021-11-26

Status

Released

Obsoleted

Not Assigned