Chemical Components in the PDB

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XU9 : Summary

Code

XU9

One-letter code

X

Molecule name

ethyl (8S)-4-(cyclopropylethynyl)pyrazolo[1,5-a]pyridine-3-carboxylate

Systematic names

ProgramVersionName
ACDLabs 12.01 ethyl (8S)-4-(cyclopropylethynyl)pyrazolo[1,5-a]pyridine-3-carboxylate
OpenEye OEToolkits 2.0.7 ethyl 4-(2-cyclopropylethynyl)pyrazolo[1,5-a]pyridine-3-carboxylate

Formula

C15 H14 N2 O2

Formal charge

0

Molecular weight

254.284 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(OCC)c1cnn2cccc(C#CC3CC3)c12
SMILES CACTVS 3.385 CCOC(=O)c1cnn2cccc(C#CC3CC3)c12
SMILES OpenEye OEToolkits 2.0.7 CCOC(=O)c1cnn2c1c(ccc2)C#CC3CC3
Canonical SMILES CACTVS 3.385 CCOC(=O)c1cnn2cccc(C#CC3CC3)c12
Canonical SMILES OpenEye OEToolkits 2.0.7 CCOC(=O)c1cnn2c1c(ccc2)C#CC3CC3

IUPAC InChI

InChI=1S/C15H14N2O2/c1-2-19-15(18)13-10-16-17-9-3-4-12(14(13)17)8-7-11-5-6-11/h3-4,9-11H,2,5-6H2,1H3

IUPAC InChI key

JXKYSMBFBAAONQ-UHFFFAOYSA-N
XU9

wwPDB Information

Atom count

33 (19 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2022-12-12

Last modified at

2023-04-21

Status

Released

Obsoleted

Not Assigned