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JYE : Summary

Code

JYE

One-letter code

X

Molecule name

9-(3-azidopropyl)-8-bromanyl-purin-6-amine

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 9-(3-azidopropyl)-8-bromanyl-purin-6-amine

Formula

C8 H9 Br N8

Formal charge

0

Molecular weight

297.115 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 Nc1ncnc2n(CCCN=[N+]=[N-])c(Br)nc12
SMILES OpenEye OEToolkits 2.0.7 c1nc(c2c(n1)n(c(n2)Br)CCCN=[N+]=[N-])N
Canonical SMILES CACTVS 3.385 Nc1ncnc2n(CCCN=[N+]=[N-])c(Br)nc12
Canonical SMILES OpenEye OEToolkits 2.0.7 c1nc(c2c(n1)n(c(n2)Br)CCCN=[N+]=[N-])N

IUPAC InChI

InChI=1S/C8H9BrN8/c9-8-15-5-6(10)12-4-13-7(5)17(8)3-1-2-14-16-11/h4H,1-3H2,(H2,10,12,13)

IUPAC InChI key

MCUGUHUWEQYYKC-UHFFFAOYSA-N
JYE

wwPDB Information

Atom count

26 (17 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