Chemical Components in the PDB

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A1ALY : Summary

Code

A1ALY

One-letter code

X

Molecule name

N-[(2R)-1,1-difluoro-3-methylbutan-2-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine

Systematic names

ProgramVersionName
ACDLabs 12.01 N-[(2R)-1,1-difluoro-3-methylbutan-2-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine
OpenEye OEToolkits 2.0.7 ~{N}-[(2~{R})-1,1-bis(fluoranyl)-3-methyl-butan-2-yl]-7~{H}-pyrrolo[2,3-d]pyrimidin-4-amine

Formula

C11 H14 F2 N4

Formal charge

0

Molecular weight

240.252 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 CC(C)C(Nc1ncnc2[NH]ccc21)C(F)F
SMILES CACTVS 3.385 CC(C)[CH](Nc1ncnc2[nH]ccc12)C(F)F
SMILES OpenEye OEToolkits 2.0.7 CC(C)C(C(F)F)Nc1c2cc[nH]c2ncn1
Canonical SMILES CACTVS 3.385 CC(C)[C@@H](Nc1ncnc2[nH]ccc12)C(F)F
Canonical SMILES OpenEye OEToolkits 2.0.7 CC(C)[C@H](C(F)F)Nc1c2cc[nH]c2ncn1

IUPAC InChI

InChI=1S/C11H14F2N4/c1-6(2)8(9(12)13)17-11-7-3-4-14-10(7)15-5-16-11/h3-6,8-9H,1-2H3,(H2,14,15,16,17)/t8-/m1/s1

IUPAC InChI key

GXLCUYJXVMTDDX-MRVPVSSYSA-N
A1ALY

wwPDB Information

Atom count

31 (17 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2024-04-10

Last modified at

2024-05-10

Status

Released

Obsoleted

Not Assigned