Chemical Components in the PDB

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WXG : Summary

Code

WXG

One-letter code

X

Molecule name

1-{2-[(9H-purin-6-yl)sulfanyl]ethyl}pyrrolidin-2-one

Systematic names

ProgramVersionName
ACDLabs 12.01 1-{2-[(9H-purin-6-yl)sulfanyl]ethyl}pyrrolidin-2-one
OpenEye OEToolkits 2.0.7 1-[2-(9~{H}-purin-6-ylsulfanyl)ethyl]pyrrolidin-2-one

Formula

C11 H13 N5 O S

Formal charge

0

Molecular weight

263.319 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 c1(ncnc2ncnc12)SCCN3C(=O)CCC3
SMILES CACTVS 3.385 O=C1CCCN1CCSc2ncnc3[nH]cnc23
SMILES OpenEye OEToolkits 2.0.7 c1[nH]c2c(n1)c(ncn2)SCCN3CCCC3=O
Canonical SMILES CACTVS 3.385 O=C1CCCN1CCSc2ncnc3[nH]cnc23
Canonical SMILES OpenEye OEToolkits 2.0.7 c1[nH]c2c(n1)c(ncn2)SCCN3CCCC3=O

IUPAC InChI

InChI=1S/C11H13N5OS/c17-8-2-1-3-16(8)4-5-18-11-9-10(13-6-12-9)14-7-15-11/h6-7H,1-5H2,(H,12,13,14,15)

IUPAC InChI key

OYAIJZAKIFCNCV-UHFFFAOYSA-N
WXG

wwPDB Information

Atom count

31 (18 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2020-11-17

Last modified at

2022-07-08

Status

Released

Obsoleted

Not Assigned