Chemical Components in the PDB

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A1ASL : Summary

Code

A1ASL

One-letter code

X

Molecule name

(4R)-N-(2,4-dimethylphenyl)-7-methyl[1,2,4]triazolo[4,3-a]pyrimidin-5-amine

Systematic names

ProgramVersionName
ACDLabs 12.01 (4R)-N-(2,4-dimethylphenyl)-7-methyl[1,2,4]triazolo[4,3-a]pyrimidin-5-amine
OpenEye OEToolkits 2.0.7 ~{N}-(2,4-dimethylphenyl)-7-methyl-[1,2,4]triazolo[4,3-a]pyrimidin-5-amine

Formula

C14 H15 N5

Formal charge

0

Molecular weight

253.302 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 Cc1ccc(Nc2cc(C)nc3nncn23)c(C)c1
SMILES CACTVS 3.385 Cc1ccc(Nc2cc(C)nc3nncn23)c(C)c1
SMILES OpenEye OEToolkits 2.0.7 Cc1ccc(c(c1)C)Nc2cc(nc3n2cnn3)C
Canonical SMILES CACTVS 3.385 Cc1ccc(Nc2cc(C)nc3nncn23)c(C)c1
Canonical SMILES OpenEye OEToolkits 2.0.7 Cc1ccc(c(c1)C)Nc2cc(nc3n2cnn3)C

IUPAC InChI

InChI=1S/C14H15N5/c1-9-4-5-12(10(2)6-9)17-13-7-11(3)16-14-18-15-8-19(13)14/h4-8,17H,1-3H3

IUPAC InChI key

GVIZORPSBMMNBL-UHFFFAOYSA-N
A1ASL

wwPDB Information

Atom count

34 (19 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2024-05-16

Last modified at

2024-07-26

Status

Released

Obsoleted

Not Assigned