Chemical Components in the PDB

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ZY5 : Summary

Code

ZY5

One-letter code

X

Molecule name

4-[(E)-5,6-DIHYDRO-2,3'-BIPYRIDIN-3(4H)-YLIDENEMETHYL]-3-METHOXYPHENOL

Systematic names

ProgramVersionName
ACDLabs 10.04 4-[(E)-5,6-dihydro-2,3'-bipyridin-3(4H)-ylidenemethyl]-3-methoxyphenol
OpenEye OEToolkits 1.6.1 3-methoxy-4-[(E)-(2-pyridin-3-yl-5,6-dihydro-4H-pyridin-3-ylidene)methyl]phenol

Formula

C18 H18 N2 O2

Formal charge

0

Molecular weight

294.348 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 Oc1ccc(c(OC)c1)\C=C2\C(=NCCC2)c3cccnc3
SMILES CACTVS 3.352 COc1cc(O)ccc1C=C2CCCN=C2c3cccnc3
SMILES OpenEye OEToolkits 1.6.1 COc1cc(ccc1C=C2CCCN=C2c3cccnc3)O
Canonical SMILES CACTVS 3.352 COc1cc(O)ccc1\C=C2/CCCN=C2c3cccnc3
Canonical SMILES OpenEye OEToolkits 1.6.1 COc1cc(ccc1\C=C\2/CCCN=C2c3cccnc3)O

IUPAC InChI

InChI=1S/C18H18N2O2/c1-22-17-11-16(21)7-6-13(17)10-14-4-3-9-20-18(14)15-5-2-8-19-12-15/h2,5-8,10-12,21H,3-4,9H2,1H3/b14-10+

IUPAC InChI key

KXAAIPFSUGPVMQ-GXDHUFHOSA-N
ZY5

wwPDB Information

Atom count

40 (22 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2009-07-07

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned