Chemical Components in the PDB

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QEQ : Summary

Code

QEQ

One-letter code

X

Molecule name

2-(6-morpholin-4-ylpyrimidin-4-yl)-4-(1,2,3-triazol-1-yl)pyrazol-3-ol

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 2-(6-morpholin-4-ylpyrimidin-4-yl)-4-(1,2,3-triazol-1-yl)pyrazol-3-ol

Formula

C13 H14 N8 O2

Formal charge

0

Molecular weight

314.303 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 Oc1n(ncc1n2ccnn2)c3cc(ncn3)N4CCOCC4
SMILES OpenEye OEToolkits 2.0.7 c1cn(nn1)c2cnn(c2O)c3cc(ncn3)N4CCOCC4
Canonical SMILES CACTVS 3.385 Oc1n(ncc1n2ccnn2)c3cc(ncn3)N4CCOCC4
Canonical SMILES OpenEye OEToolkits 2.0.7 c1cn(nn1)c2cnn(c2O)c3cc(ncn3)N4CCOCC4

IUPAC InChI

InChI=1S/C13H14N8O2/c22-13-10(20-2-1-16-18-20)8-17-21(13)12-7-11(14-9-15-12)19-3-5-23-6-4-19/h1-2,7-9,22H,3-6H2

IUPAC InChI key

NTIRTFLRBFAPSX-UHFFFAOYSA-N
QEQ

wwPDB Information

Atom count

37 (23 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2020-06-10

Last modified at

2021-04-02

Status

Released

Obsoleted

Not Assigned