Chemical Components in the PDB

pdbe.org/chem
wwPDB
EMDataBank
spacer

JXB : Summary

Code

JXB

One-letter code

X

Molecule name

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

Systematic names

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

Formula

C9 H11 Br N8

Formal charge

0

Molecular weight

311.141 Da

SMILES

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

IUPAC InChI

InChI=1S/C9H11BrN8/c10-9-16-6-7(11)13-5-14-8(6)18(9)4-2-1-3-15-17-12/h5H,1-4H2,(H2,11,13,14)

IUPAC InChI key

UOIUSKVGBLVETF-UHFFFAOYSA-N
JXB

wwPDB Information

Atom count

29 (18 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