Chemical Components in the PDB

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D6X : Summary

Code

D6X

One-letter code

X

Molecule name

N-[2-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)ethyl]quinolin-2-amine

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 ~{N}-[2-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)ethyl]quinolin-2-amine

Formula

C18 H18 N6

Formal charge

0

Molecular weight

318.376 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 Cc1cc(C)n2nc(CCNc3ccc4ccccc4n3)nc2n1
SMILES OpenEye OEToolkits 2.0.7 Cc1cc(n2c(n1)nc(n2)CCNc3ccc4ccccc4n3)C
Canonical SMILES CACTVS 3.385 Cc1cc(C)n2nc(CCNc3ccc4ccccc4n3)nc2n1
Canonical SMILES OpenEye OEToolkits 2.0.7 Cc1cc(n2c(n1)nc(n2)CCNc3ccc4ccccc4n3)C

IUPAC InChI

InChI=1S/C18H18N6/c1-12-11-13(2)24-18(20-12)22-17(23-24)9-10-19-16-8-7-14-5-3-4-6-15(14)21-16/h3-8,11H,9-10H2,1-2H3,(H,19,21)

IUPAC InChI key

GAAIMHFFJZPUGG-UHFFFAOYSA-N
D6X

wwPDB Information

Atom count

42 (24 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2019-07-12

Last modified at

2019-08-09

Status

Released

Obsoleted

Not Assigned