Chemical Components in the PDB

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AVL : Summary

Code

AVL

One-letter code

X

Molecule name

2-methyl-1-[2-(propan-2-yl)pyrazolo[1,5-a]pyridin-3-yl]propan-1-one

Systematic names

ProgramVersionName
ACDLabs 12.01 2-methyl-1-[2-(propan-2-yl)pyrazolo[1,5-a]pyridin-3-yl]propan-1-one
OpenEye OEToolkits 1.7.6 2-methyl-1-(2-propan-2-ylpyrazolo[1,5-a]pyridin-3-yl)propan-1-one

Formula

C14 H18 N2 O

Formal charge

0

Molecular weight

230.306 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(c1c2ccccn2nc1C(C)C)C(C)C
SMILES CACTVS 3.370 CC(C)C(=O)c1c2ccccn2nc1C(C)C
SMILES OpenEye OEToolkits 1.7.6 CC(C)c1c(c2ccccn2n1)C(=O)C(C)C
Canonical SMILES CACTVS 3.370 CC(C)C(=O)c1c2ccccn2nc1C(C)C
Canonical SMILES OpenEye OEToolkits 1.7.6 CC(C)c1c(c2ccccn2n1)C(=O)C(C)C

IUPAC InChI

InChI=1S/C14H18N2O/c1-9(2)13-12(14(17)10(3)4)11-7-5-6-8-16(11)15-13/h5-10H,1-4H3

IUPAC InChI key

ZJVFLBOZORBYFE-UHFFFAOYSA-N
AVL

wwPDB Information

Atom count

35 (17 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2012-08-28

Last modified at

2013-09-27

Status

Released

Obsoleted

Not Assigned