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JY5 : Summary

Code

JY5

One-letter code

X

Molecule name

3-[6-azanyl-9-[(2~{R})-oxan-2-yl]purin-8-yl]prop-2-yn-1-ol

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 3-[6-azanyl-9-[(2~{R})-oxan-2-yl]purin-8-yl]prop-2-yn-1-ol

Formula

C13 H15 N5 O2

Formal charge

0

Molecular weight

273.291 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 Nc1ncnc2n([CH]3CCCCO3)c(nc12)C#CCO
SMILES OpenEye OEToolkits 2.0.7 c1nc(c2c(n1)n(c(n2)C#CCO)C3CCCCO3)N
Canonical SMILES CACTVS 3.385 Nc1ncnc2n([C@H]3CCCCO3)c(nc12)C#CCO
Canonical SMILES OpenEye OEToolkits 2.0.7 c1nc(c2c(n1)n(c(n2)C#CCO)[C@H]3CCCCO3)N

IUPAC InChI

InChI=1S/C13H15N5O2/c14-12-11-13(16-8-15-12)18(9(17-11)4-3-6-19)10-5-1-2-7-20-10/h8,10,19H,1-2,5-7H2,(H2,14,15,16)/t10-/m1/s1

IUPAC InChI key

AVGMEYBYAVAZNQ-SNVBAGLBSA-N
JY5

wwPDB Information

Atom count

35 (20 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