Chemical Components in the PDB

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JXE : Summary

Code

JXE

One-letter code

X

Molecule name

8-bromanyl-9-(4-bromanylbutyl)purin-6-amine

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 8-bromanyl-9-(4-bromanylbutyl)purin-6-amine

Formula

C9 H11 Br2 N5

Formal charge

0

Molecular weight

349.025 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 Nc1ncnc2n(CCCCBr)c(Br)nc12
SMILES OpenEye OEToolkits 2.0.7 c1nc(c2c(n1)n(c(n2)Br)CCCCBr)N
Canonical SMILES CACTVS 3.385 Nc1ncnc2n(CCCCBr)c(Br)nc12
Canonical SMILES OpenEye OEToolkits 2.0.7 c1nc(c2c(n1)n(c(n2)Br)CCCCBr)N

IUPAC InChI

InChI=1S/C9H11Br2N5/c10-3-1-2-4-16-8-6(15-9(16)11)7(12)13-5-14-8/h5H,1-4H2,(H2,12,13,14)

IUPAC InChI key

VZDKFJGKRZGJKU-UHFFFAOYSA-N
JXE

wwPDB Information

Atom count

27 (16 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2019-04-11

Last modified at

2020-02-14

Status

Released

Obsoleted

Not Assigned