Chemical Components in the PDB

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GJU : Summary

Code

GJU

One-letter code

X

Molecule name

9-[(1~{S})-1-[4-[2,2-bis(fluoranyl)ethoxy]pyridin-2-yl]ethyl]-2-chloranyl-purin-6-amine

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 9-[(1~{S})-1-[4-[2,2-bis(fluoranyl)ethoxy]pyridin-2-yl]ethyl]-2-chloranyl-purin-6-amine

Formula

C14 H13 Cl F2 N6 O

Formal charge

0

Molecular weight

354.742 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 C[CH](n1cnc2c(N)nc(Cl)nc12)c3cc(OCC(F)F)ccn3
SMILES OpenEye OEToolkits 2.0.7 CC(c1cc(ccn1)OCC(F)F)n2cnc3c2nc(nc3N)Cl
Canonical SMILES CACTVS 3.385 C[C@H](n1cnc2c(N)nc(Cl)nc12)c3cc(OCC(F)F)ccn3
Canonical SMILES OpenEye OEToolkits 2.0.7 C[C@@H](c1cc(ccn1)OCC(F)F)n2cnc3c2nc(nc3N)Cl

IUPAC InChI

InChI=1S/C14H13ClF2N6O/c1-7(9-4-8(2-3-19-9)24-5-10(16)17)23-6-20-11-12(18)21-14(15)22-13(11)23/h2-4,6-7,10H,5H2,1H3,(H2,18,21,22)/t7-/m0/s1

IUPAC InChI key

MMMUNMQNRGXDNZ-ZETCQYMHSA-N
GJU

wwPDB Information

Atom count

37 (24 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2020-09-01

Last modified at

2021-08-27

Status

Released

Obsoleted

Not Assigned