Chemical Components in the PDB

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JXN : Summary

Code

JXN

One-letter code

X

Molecule name

8-bromanyl-9-ethyl-purin-6-amine

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 8-bromanyl-9-ethyl-purin-6-amine

Formula

C7 H8 Br N5

Formal charge

0

Molecular weight

242.076 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 CCn1c(Br)nc2c(N)ncnc12
SMILES OpenEye OEToolkits 2.0.7 CCn1c2c(c(ncn2)N)nc1Br
Canonical SMILES CACTVS 3.385 CCn1c(Br)nc2c(N)ncnc12
Canonical SMILES OpenEye OEToolkits 2.0.7 CCn1c2c(c(ncn2)N)nc1Br

IUPAC InChI

InChI=1S/C7H8BrN5/c1-2-13-6-4(12-7(13)8)5(9)10-3-11-6/h3H,2H2,1H3,(H2,9,10,11)

IUPAC InChI key

GACDSQLJMZANKT-UHFFFAOYSA-N
JXN

wwPDB Information

Atom count

21 (13 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