Chemical Components in the PDB

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Q88 : Summary

Code

Q88

One-letter code

X

Molecule name

9H-purine-6,8-diamine

Systematic names

ProgramVersionName
ACDLabs 12.01 9H-purine-6,8-diamine
OpenEye OEToolkits 1.7.0 9H-purine-6,8-diamine

Formula

C5 H6 N6

Formal charge

0

Molecular weight

150.141 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 n1c(c2nc(N)nc2nc1)N
SMILES CACTVS 3.370 Nc1[nH]c2ncnc(N)c2n1
SMILES OpenEye OEToolkits 1.7.0 c1nc(c2c(n1)[nH]c(n2)N)N
Canonical SMILES CACTVS 3.370 Nc1[nH]c2ncnc(N)c2n1
Canonical SMILES OpenEye OEToolkits 1.7.0 c1nc(c2c(n1)[nH]c(n2)N)N

IUPAC InChI

InChI=1S/C5H6N6/c6-3-2-4(9-1-8-3)11-5(7)10-2/h1H,(H5,6,7,8,9,10,11)

IUPAC InChI key

PFUVOLUPRFCPMN-UHFFFAOYSA-N
Q88

wwPDB Information

Atom count

17 (11 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2010-04-21

Last modified at

2020-06-17

Status

Released

Obsoleted

Not Assigned