Chemical Components in the PDB

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ZZR : Summary

Code

ZZR

One-letter code

X

Molecule name

3,6-diamino-1,5-dihydro[1,2,4]triazolo[4,3-b][1,2,4]triazol-4-ium

Systematic names

ProgramVersionName
ACDLabs 10.04 3,6-diamino-1,5-dihydro[1,2,4]triazolo[4,3-b][1,2,4]triazol-4-ium
OpenEye OEToolkits 1.6.1 1,5-dihydro-[1,2,4]triazolo[5,4-e][1,2,4]triazol-4-ium-3,6-diamine

Formula

C3 H6 N7

Formal charge

1

Molecular weight

140.127 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 n1c(N)n[n+]2c(nnc12)N
SMILES CACTVS 3.352 Nc1[nH][n+]2c(N)n[nH]c2n1
SMILES OpenEye OEToolkits 1.6.1 c1([nH][n+]2c(n[nH]c2n1)N)N
Canonical SMILES CACTVS 3.352 Nc1[nH][n+]2c(N)n[nH]c2n1
Canonical SMILES OpenEye OEToolkits 1.6.1 c1([nH][n+]2c(n[nH]c2n1)N)N

IUPAC InChI

InChI=1S/C3H5N7/c4-1-6-3-8-7-2(5)10(3)9-1/h(H5,4,5,6,7,8,9)/p+1

IUPAC InChI key

JFMHNXXJHXPFLE-UHFFFAOYSA-O
ZZR

wwPDB Information

Atom count

16 (10 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2009-11-10

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned