Chemical Components in the PDB

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MPW : Summary

Code

MPW

One-letter code

X

Molecule name

2-[2-(4-methoxypyridin-2-yl)ethyl]-3H-imidazo[4,5-b]pyridine

Systematic names

ProgramVersionName
ACDLabs 12.01 2-[2-(4-methoxypyridin-2-yl)ethyl]-3H-imidazo[4,5-b]pyridine
OpenEye OEToolkits 1.7.0 2-[2-(4-methoxypyridin-2-yl)ethyl]-3H-imidazo[4,5-b]pyridine

Formula

C14 H14 N4 O

Formal charge

0

Molecular weight

254.287 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 n1cccc2nc(nc12)CCc3nccc(OC)c3
SMILES CACTVS 3.370 COc1ccnc(CCc2[nH]c3ncccc3n2)c1
SMILES OpenEye OEToolkits 1.7.0 COc1ccnc(c1)CCc2[nH]c3c(n2)cccn3
Canonical SMILES CACTVS 3.370 COc1ccnc(CCc2[nH]c3ncccc3n2)c1
Canonical SMILES OpenEye OEToolkits 1.7.0 COc1ccnc(c1)CCc2[nH]c3c(n2)cccn3

IUPAC InChI

InChI=1S/C14H14N4O/c1-19-11-6-8-15-10(9-11)4-5-13-17-12-3-2-7-16-14(12)18-13/h2-3,6-9H,4-5H2,1H3,(H,16,17,18)

IUPAC InChI key

YBOCDKFRGBOOFO-UHFFFAOYSA-N
MPW

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

2010-07-12

Last modified at

2011-06-17

Status

Released

Obsoleted

Not Assigned