Chemical Components in the PDB

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A1AKD : Summary

Code

A1AKD

One-letter code

X

Molecule name

(3R)-3-(propan-2-yl)-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazin-2-one

Systematic names

ProgramVersionName
ACDLabs 12.01 (3R)-3-(propan-2-yl)-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazin-2-one
OpenEye OEToolkits 2.0.7 (3~{R})-3-propan-2-yl-4-(7~{H}-pyrrolo[2,3-d]pyrimidin-4-yl)piperazin-2-one

Formula

C13 H17 N5 O

Formal charge

0

Molecular weight

259.307 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 CC(C)C1C(=O)NCCN1c1ncnc2[NH]ccc12
SMILES CACTVS 3.385 CC(C)[CH]1N(CCNC1=O)c2ncnc3[nH]ccc23
SMILES OpenEye OEToolkits 2.0.7 CC(C)C1C(=O)NCCN1c2c3cc[nH]c3ncn2
Canonical SMILES CACTVS 3.385 CC(C)[C@H]1N(CCNC1=O)c2ncnc3[nH]ccc23
Canonical SMILES OpenEye OEToolkits 2.0.7 CC(C)[C@@H]1C(=O)NCCN1c2c3cc[nH]c3ncn2

IUPAC InChI

InChI=1S/C13H17N5O/c1-8(2)10-13(19)15-5-6-18(10)12-9-3-4-14-11(9)16-7-17-12/h3-4,7-8,10H,5-6H2,1-2H3,(H,15,19)(H,14,16,17)/t10-/m1/s1

IUPAC InChI key

CQFMTHKPYLBMFG-SNVBAGLBSA-N
A1AKD

wwPDB Information

Atom count

36 (19 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2024-04-03

Last modified at

2024-05-10

Status

Released

Obsoleted

Not Assigned