Chemical Components in the PDB

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ZRK : Summary

Code

ZRK

One-letter code

X

Molecule name

2-(4-PYRIDINYL)FURO[3,2-C]PYRIDIN-4(5H)-ONE

Systematic names

ProgramVersionName
ACDLabs 12.01 2-pyridin-4-ylfuro[3,2-c]pyridin-4(5H)-one
OpenEye OEToolkits 1.7.2 2-pyridin-4-yl-5H-furo[3,2-c]pyridin-4-one

Formula

C12 H8 N2 O2

Formal charge

0

Molecular weight

212.204 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C2NC=Cc1oc(cc12)c3ccncc3
SMILES CACTVS 3.370 O=C1NC=Cc2oc(cc12)c3ccncc3
SMILES OpenEye OEToolkits 1.7.2 c1cnccc1c2cc3c(o2)C=CNC3=O
Canonical SMILES CACTVS 3.370 O=C1NC=Cc2oc(cc12)c3ccncc3
Canonical SMILES OpenEye OEToolkits 1.7.2 c1cnccc1c2cc3c(o2)C=CNC3=O

IUPAC InChI

InChI=1S/C12H8N2O2/c15-12-9-7-11(8-1-4-13-5-2-8)16-10(9)3-6-14-12/h1-7H,(H,14,15)

IUPAC InChI key

NLYCKXUGHPVKMO-UHFFFAOYSA-N
ZRK

wwPDB Information

Atom count

24 (16 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2011-06-16

Last modified at

2014-05-01

Status

Released

Obsoleted

Not Assigned