Chemical Components in the PDB

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8YE : Summary

Code

8YE

One-letter code

X

Molecule name

[1-(2-hydroxyethyl)pyrrolo[3,4-c]pyrazol-5-yl]-(5-propyl-1,2-oxazol-3-yl)methanone

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.6 [1-(2-hydroxyethyl)pyrrolo[3,4-c]pyrazol-5-yl]-(5-propyl-1,2-oxazol-3-yl)methanone

Formula

C14 H16 N4 O3

Formal charge

0

Molecular weight

288.302 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 CCCc1onc(c1)C(=O)n2cc3cnn(CCO)c3c2
SMILES OpenEye OEToolkits 2.0.6 CCCc1cc(no1)C(=O)n2cc3cnn(c3c2)CCO
Canonical SMILES CACTVS 3.385 CCCc1onc(c1)C(=O)n2cc3cnn(CCO)c3c2
Canonical SMILES OpenEye OEToolkits 2.0.6 CCCc1cc(no1)C(=O)n2cc3cnn(c3c2)CCO

IUPAC InChI

InChI=1S/C14H16N4O3/c1-2-3-11-6-12(16-21-11)14(20)17-8-10-7-15-18(4-5-19)13(10)9-17/h6-9,19H,2-5H2,1H3

IUPAC InChI key

NYKTWGKCNASWSV-UHFFFAOYSA-N
8YE

wwPDB Information

Atom count

37 (21 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2017-03-24

Last modified at

2017-11-10

Status

Released

Obsoleted

Not Assigned