Chemical Components in the PDB

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JXT : Summary

Code

JXT

One-letter code

X

Molecule name

8-bromanyl-9-pent-4-ynyl-purin-6-amine

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 8-bromanyl-9-pent-4-ynyl-purin-6-amine

Formula

C10 H10 Br N5

Formal charge

0

Molecular weight

280.124 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 Nc1ncnc2n(CCCC#C)c(Br)nc12
SMILES OpenEye OEToolkits 2.0.7 C#CCCCn1c2c(c(ncn2)N)nc1Br
Canonical SMILES CACTVS 3.385 Nc1ncnc2n(CCCC#C)c(Br)nc12
Canonical SMILES OpenEye OEToolkits 2.0.7 C#CCCCn1c2c(c(ncn2)N)nc1Br

IUPAC InChI

InChI=1S/C10H10BrN5/c1-2-3-4-5-16-9-7(15-10(16)11)8(12)13-6-14-9/h1,6H,3-5H2,(H2,12,13,14)

IUPAC InChI key

WCMPBWUQKLZDKB-UHFFFAOYSA-N
JXT

wwPDB Information

Atom count

26 (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