Chemical Components in the PDB

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A1AI7 : Summary

Code

A1AI7

One-letter code

X

Molecule name

(3S)-3-{[(1H-pyrazolo[3,4-d]pyrimidin-4-yl)amino]methyl}-1lambda~6~-thiane-1,1-dione

Systematic names

ProgramVersionName
ACDLabs 12.01 (3S)-3-{[(1H-pyrazolo[3,4-d]pyrimidin-4-yl)amino]methyl}-1lambda~6~-thiane-1,1-dione
OpenEye OEToolkits 2.0.7 ~{N}-[[(3~{S})-1,1-bis(oxidanylidene)thian-3-yl]methyl]-1~{H}-pyrazolo[3,4-d]pyrimidin-4-amine

Formula

C11 H15 N5 O2 S

Formal charge

0

Molecular weight

281.334 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=S1(=O)CCCC(CNc2ncnc3[NH]ncc32)C1
SMILES CACTVS 3.385 O=[S]1(=O)CCC[CH](CNc2ncnc3[nH]ncc23)C1
SMILES OpenEye OEToolkits 2.0.7 c1c2c([nH]n1)ncnc2NCC3CCCS(=O)(=O)C3
Canonical SMILES CACTVS 3.385 O=[S]1(=O)CCC[C@@H](CNc2ncnc3[nH]ncc23)C1
Canonical SMILES OpenEye OEToolkits 2.0.7 c1c2c([nH]n1)ncnc2NC[C@@H]3CCCS(=O)(=O)C3

IUPAC InChI

InChI=1S/C11H15N5O2S/c17-19(18)3-1-2-8(6-19)4-12-10-9-5-15-16-11(9)14-7-13-10/h5,7-8H,1-4,6H2,(H2,12,13,14,15,16)/t8-/m0/s1

IUPAC InChI key

NIEGNBSQCXGIRB-QMMMGPOBSA-N
A1AI7

wwPDB Information

Atom count

34 (19 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2024-04-01

Last modified at

2024-05-10

Status

Released

Obsoleted

Not Assigned