Chemical Components in the PDB

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J4Z : Summary

Code

J4Z

One-letter code

X

Molecule name

N-anthracen-2-yl-5-methyl[1,2,4]triazolo[1,5-a]pyrimidin-7-amine

Systematic names

ProgramVersionName
ACDLabs 11.02 N-(anthracen-2-yl)-5-methyl[1,2,4]triazolo[1,5-a]pyrimidin-7-amine
OpenEye OEToolkits 1.6.1 N-anthracen-2-yl-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine

Formula

C20 H15 N5

Formal charge

0

Molecular weight

325.367 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 11.02 n4c(cc(Nc3cc2cc1ccccc1cc2cc3)n5ncnc45)C
SMILES CACTVS 3.352 Cc1cc(Nc2ccc3cc4ccccc4cc3c2)n5ncnc5n1
SMILES OpenEye OEToolkits 1.7.0 Cc1cc(n2c(n1)ncn2)Nc3ccc4cc5ccccc5cc4c3
Canonical SMILES CACTVS 3.352 Cc1cc(Nc2ccc3cc4ccccc4cc3c2)n5ncnc5n1
Canonical SMILES OpenEye OEToolkits 1.7.0 Cc1cc(n2c(n1)ncn2)Nc3ccc4cc5ccccc5cc4c3

IUPAC InChI

InChI=1S/C20H15N5/c1-13-8-19(25-20(23-13)21-12-22-25)24-18-7-6-16-9-14-4-2-3-5-15(14)10-17(16)11-18/h2-12,24H,1H3

IUPAC InChI key

OXYDLVAOXASTMW-UHFFFAOYSA-N
J4Z

wwPDB Information

Atom count

40 (25 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2009-07-17

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned