Chemical Components in the PDB

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A9R : Summary

Code

A9R

One-letter code

X

Molecule name

7-methoxy-6-(1-methyl-1H-pyrazol-4-yl)-3-(pyridin-2-yl)imidazo[1,2-a]pyridine

Systematic names

ProgramVersionName
ACDLabs 12.01 7-methoxy-6-(1-methyl-1H-pyrazol-4-yl)-3-(pyridin-2-yl)imidazo[1,2-a]pyridine
OpenEye OEToolkits 2.0.6 7-methoxy-6-(1-methylpyrazol-4-yl)-3-pyridin-2-yl-imidazo[1,2-a]pyridine

Formula

C17 H15 N5 O

Formal charge

0

Molecular weight

305.334 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 n1cc(cn1C)c2cn3c(cnc3cc2OC)c4ncccc4
SMILES CACTVS 3.385 COc1cc2ncc(n2cc1c3cnn(C)c3)c4ccccn4
SMILES OpenEye OEToolkits 2.0.6 Cn1cc(cn1)c2cn3c(cc2OC)ncc3c4ccccn4
Canonical SMILES CACTVS 3.385 COc1cc2ncc(n2cc1c3cnn(C)c3)c4ccccn4
Canonical SMILES OpenEye OEToolkits 2.0.6 Cn1cc(cn1)c2cn3c(cc2OC)ncc3c4ccccn4

IUPAC InChI

InChI=1S/C17H15N5O/c1-21-10-12(8-20-21)13-11-22-15(14-5-3-4-6-18-14)9-19-17(22)7-16(13)23-2/h3-11H,1-2H3

IUPAC InChI key

QKGWUZMVBVLWES-UHFFFAOYSA-N
A9R

wwPDB Information

Atom count

38 (23 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2018-10-28

Last modified at

2018-12-07

Status

Released

Obsoleted

Not Assigned