Chemical Components in the PDB

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3AC : Summary

Code

3AC

One-letter code

X

Molecule name

(2E)-3-{3-[(5-ETHYL-3-IODO-6-METHYL-2-OXO-1,2-DIHYDROPYRIDIN-4-YL)OXY]PHENYL}ACRYLONITRILE

Systematic names

ProgramVersionName
ACDLabs 10.04 (2E)-3-{3-[(5-ethyl-3-iodo-6-methyl-2-oxo-1,2-dihydropyridin-4-yl)oxy]phenyl}prop-2-enenitrile
OpenEye OEToolkits 1.5.0 3-[3-[(3-ethyl-5-iodo-2-methyl-6-oxo-1H-pyridin-4-yl)oxy]phenyl]prop-2-enenitrile

Formula

C17 H15 I N2 O2

Formal charge

0

Molecular weight

406.218 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 IC2=C(Oc1cc(\C=C\C#N)ccc1)C(=C(NC2=O)C)CC
SMILES CACTVS 3.341 CCC1=C(C)NC(=O)C(=C1Oc2cccc(C=CC#N)c2)I
SMILES OpenEye OEToolkits 1.5.0 CCC1=C(NC(=O)C(=C1Oc2cccc(c2)C=CC#N)I)C
Canonical SMILES CACTVS 3.341 CCC1=C(C)NC(=O)C(=C1Oc2cccc(\C=C\C#N)c2)I
Canonical SMILES OpenEye OEToolkits 1.5.0 CCC1=C(NC(=O)C(=C1Oc2cccc(c2)C=CC#N)I)C

IUPAC InChI

InChI=1S/C17H15IN2O2/c1-3-14-11(2)20-17(21)15(18)16(14)22-13-8-4-6-12(10-13)7-5-9-19/h4-8,10H,3H2,1-2H3,(H,20,21)/b7-5+

IUPAC InChI key

XMFUXIRAVPMVRS-FNORWQNLSA-N
3AC

wwPDB Information

Atom count

37 (22 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2005-09-30

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned