Chemical Components in the PDB

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A1AI8 : Summary

Code

A1AI8

One-letter code

X

Molecule name

N-{(1R)-1-[(3R)-oxolan-3-yl]ethyl}-7H-pyrrolo[2,3-d]pyrimidin-4-amine

Systematic names

ProgramVersionName
ACDLabs 12.01 N-{(1R)-1-[(3R)-oxolan-3-yl]ethyl}-7H-pyrrolo[2,3-d]pyrimidin-4-amine
OpenEye OEToolkits 2.0.7 ~{N}-[(1~{R})-1-[(3~{S})-oxolan-3-yl]ethyl]-7~{H}-pyrrolo[2,3-d]pyrimidin-4-amine

Formula

C12 H16 N4 O

Formal charge

0

Molecular weight

232.282 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 CC(Nc1ncnc2[NH]ccc12)C1CCOC1
SMILES CACTVS 3.385 C[CH](Nc1ncnc2[nH]ccc12)[CH]3CCOC3
SMILES OpenEye OEToolkits 2.0.7 CC(C1CCOC1)Nc2c3cc[nH]c3ncn2
Canonical SMILES CACTVS 3.385 C[C@@H](Nc1ncnc2[nH]ccc12)[C@@H]3CCOC3
Canonical SMILES OpenEye OEToolkits 2.0.7 C[C@H]([C@@H]1CCOC1)Nc2c3cc[nH]c3ncn2

IUPAC InChI

InChI=1S/C12H16N4O/c1-8(9-3-5-17-6-9)16-12-10-2-4-13-11(10)14-7-15-12/h2,4,7-9H,3,5-6H2,1H3,(H2,13,14,15,16)/t8-,9+/m1/s1

IUPAC InChI key

ZNTSCEDVMSQTAB-BDAKNGLRSA-N
A1AI8

wwPDB Information

Atom count

33 (17 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