Chemical Components in the PDB

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A1AJW : Summary

Code

A1AJW

One-letter code

X

Molecule name

(2R)-3-methyl-2-[(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]butan-1-ol

Systematic names

ProgramVersionName
ACDLabs 12.01 (2R)-3-methyl-2-[(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]butan-1-ol
OpenEye OEToolkits 2.0.7 (2~{R})-3-methyl-2-(7~{H}-pyrrolo[2,3-d]pyrimidin-4-ylamino)butan-1-ol

Formula

C11 H16 N4 O

Formal charge

0

Molecular weight

220.271 Da

SMILES

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

IUPAC InChI

InChI=1S/C11H16N4O/c1-7(2)9(5-16)15-11-8-3-4-12-10(8)13-6-14-11/h3-4,6-7,9,16H,5H2,1-2H3,(H2,12,13,14,15)/t9-/m0/s1

IUPAC InChI key

UQNGWKIAUTZMKI-VIFPVBQESA-N
A1AJW

wwPDB Information

Atom count

32 (16 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