Chemical Components in the PDB

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AR7 : Summary

Code

AR7

One-letter code

R

Molecule name

amino{[(4S)-4-amino-5,5-dihydroxypentyl]amino}methaniminium

Systematic names

ProgramVersionName
ACDLabs 12.01 amino{[(4S)-4-amino-5,5-dihydroxypentyl]amino}methaniminium
OpenEye OEToolkits 1.7.0 [azanyl-[[(4S)-4-azanyl-5,5-dihydroxy-pentyl]amino]methylidene]azanium

Formula

C6 H17 N4 O2

Formal charge

1

Molecular weight

177.225 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 OC(O)C(N)CCCN\C(=[NH2+])N
SMILES CACTVS 3.370 N[CH](CCCNC(N)=[NH2+])C(O)O
SMILES OpenEye OEToolkits 1.7.0 C(CC(C(O)O)N)CNC(=[NH2+])N
Canonical SMILES CACTVS 3.370 N[C@@H](CCCNC(N)=[NH2+])C(O)O
Canonical SMILES OpenEye OEToolkits 1.7.0 C(C[C@@H](C(O)O)N)CNC(=[NH2+])N

IUPAC InChI

InChI=1S/C6H16N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4-5,11-12H,1-3,7H2,(H4,8,9,10)/p+1/t4-/m0/s1

IUPAC InChI key

GJQTZIGWTNAHJO-BYPYZUCNSA-O
AR7

wwPDB Information

Atom count

29 (12 without Hydrogen)

Polymer type

Bound ligand

Type description

peptide-like

Type code

HETAIN

Is modified

Yes

Standard parent

ARG

Defined at

2010-09-24

Last modified at

2023-11-03

Status

Released

Obsoleted

Not Assigned