Chemical Components in the PDB

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JYB : Summary

Code

JYB

One-letter code

X

Molecule name

9-ethyl-8-ethynyl-purin-6-amine

Systematic names

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

Formula

C9 H9 N5

Formal charge

0

Molecular weight

187.201 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 CCn1c(nc2c(N)ncnc12)C#C
SMILES OpenEye OEToolkits 2.0.7 CCn1c(nc2c1ncnc2N)C#C
Canonical SMILES CACTVS 3.385 CCn1c(nc2c(N)ncnc12)C#C
Canonical SMILES OpenEye OEToolkits 2.0.7 CCn1c(nc2c1ncnc2N)C#C

IUPAC InChI

InChI=1S/C9H9N5/c1-3-6-13-7-8(10)11-5-12-9(7)14(6)4-2/h1,5H,4H2,2H3,(H2,10,11,12)

IUPAC InChI key

AZRUGQVPCIZUAB-UHFFFAOYSA-N
JYB

wwPDB Information

Atom count

23 (14 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