Chemical Components in the PDB

pdbe.org/chem
wwPDB
EMDataBank
spacer

QSL : Summary

Code

QSL

One-letter code

X

Molecule name

3-{[(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]methyl}-1lambda~6~-thietane-1,1-dione

Systematic names

ProgramVersionName
ACDLabs 12.01 3-{[(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]methyl}-1lambda~6~-thietane-1,1-dione
OpenEye OEToolkits 2.0.7 ~{N}-[[1,1-bis(oxidanylidene)thietan-3-yl]methyl]-7~{H}-pyrrolo[2,3-d]pyrimidin-4-amine

Formula

C10 H12 N4 O2 S

Formal charge

0

Molecular weight

252.293 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=S1(=O)CC(CNc2ncnc3[NH]ccc23)C1
SMILES CACTVS 3.385 O=[S]1(=O)CC(CNc2ncnc3[nH]ccc23)C1
SMILES OpenEye OEToolkits 2.0.7 c1c[nH]c2c1c(ncn2)NCC3CS(=O)(=O)C3
Canonical SMILES CACTVS 3.385 O=[S]1(=O)CC(CNc2ncnc3[nH]ccc23)C1
Canonical SMILES OpenEye OEToolkits 2.0.7 c1c[nH]c2c1c(ncn2)NCC3CS(=O)(=O)C3

IUPAC InChI

InChI=1S/C10H12N4O2S/c15-17(16)4-7(5-17)3-12-10-8-1-2-11-9(8)13-6-14-10/h1-2,6-7H,3-5H2,(H2,11,12,13,14)

IUPAC InChI key

HQLHPXNPOGHZFK-UHFFFAOYSA-N
QSL

wwPDB Information

Atom count

29 (17 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2022-06-14

Last modified at

2022-07-01

Status

Released

Obsoleted

Not Assigned