Chemical Components in the PDB

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8WW : Summary

Code

8WW

One-letter code

X

Molecule name

6-(2-phenylethylsulfanyl)-7~{H}-purin-2-amine

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.6 6-(2-phenylethylsulfanyl)-7~{H}-purin-2-amine

Formula

C13 H13 N5 S

Formal charge

0

Molecular weight

271.341 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 Nc1nc(SCCc2ccccc2)c3[nH]cnc3n1
SMILES OpenEye OEToolkits 2.0.6 c1ccc(cc1)CCSc2c3c(nc[nH]3)nc(n2)N
Canonical SMILES CACTVS 3.385 Nc1nc(SCCc2ccccc2)c3[nH]cnc3n1
Canonical SMILES OpenEye OEToolkits 2.0.6 c1ccc(cc1)CCSc2c3c(nc[nH]3)nc(n2)N

IUPAC InChI

InChI=1S/C13H13N5S/c14-13-17-11-10(15-8-16-11)12(18-13)19-7-6-9-4-2-1-3-5-9/h1-5,8H,6-7H2,(H3,14,15,16,17,18)

IUPAC InChI key

PAAAKNYXXIVNCJ-UHFFFAOYSA-N
8WW

wwPDB Information

Atom count

32 (19 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2017-03-21

Last modified at

2017-09-29

Status

Released

Obsoleted

Not Assigned