Chemical Components in the PDB

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A1AJI : Summary

Code

A1AJI

One-letter code

X

Molecule name

(2S,3S)-N-(5,6-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-2-methyloxolane-3-carboxamide

Systematic names

ProgramVersionName
ACDLabs 12.01 (2S,3S)-N-(5,6-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-2-methyloxolane-3-carboxamide
OpenEye OEToolkits 2.0.7 (2~{R},3~{R})-~{N}-(5,6-dimethyl-7~{H}-pyrrolo[2,3-d]pyrimidin-4-yl)-2-methyl-oxolane-3-carboxamide

Formula

C14 H18 N4 O2

Formal charge

0

Molecular weight

274.318 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 CC1OCCC1C(=O)Nc1ncnc2[NH]c(C)c(C)c21
SMILES CACTVS 3.385 C[CH]1OCC[CH]1C(=O)Nc2ncnc3[nH]c(C)c(C)c23
SMILES OpenEye OEToolkits 2.0.7 Cc1c([nH]c2c1c(ncn2)NC(=O)C3CCOC3C)C
Canonical SMILES CACTVS 3.385 C[C@H]1OCC[C@H]1C(=O)Nc2ncnc3[nH]c(C)c(C)c23
Canonical SMILES OpenEye OEToolkits 2.0.7 Cc1c([nH]c2c1c(ncn2)NC(=O)[C@@H]3CCO[C@@H]3C)C

IUPAC InChI

InChI=1S/C14H18N4O2/c1-7-8(2)17-12-11(7)13(16-6-15-12)18-14(19)10-4-5-20-9(10)3/h6,9-10H,4-5H2,1-3H3,(H2,15,16,17,18,19)/t9-,10-/m0/s1

IUPAC InChI key

PQZYWGWWDMSQJB-UWVGGRQHSA-N
A1AJI

wwPDB Information

Atom count

38 (20 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