Chemical Components in the PDB

pdbe.org/chem
wwPDB
EMDataBank
spacer

LLK : Summary

Code

LLK

One-letter code

X

Molecule name

(2E)-1-(6-methoxynaphthalen-2-yl)but-2-en-1-one

Systematic names

ProgramVersionName
ACDLabs 12.01 (2E)-1-(6-methoxynaphthalen-2-yl)but-2-en-1-one
OpenEye OEToolkits 1.7.6 (E)-1-(6-methoxynaphthalen-2-yl)but-2-en-1-one

Formula

C15 H14 O2

Formal charge

0

Molecular weight

226.27 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(c1ccc2c(c1)ccc(OC)c2)/C=C/C
SMILES CACTVS 3.385 COc1ccc2cc(ccc2c1)C(=O)C=CC
SMILES OpenEye OEToolkits 1.7.6 CC=CC(=O)c1ccc2cc(ccc2c1)OC
Canonical SMILES CACTVS 3.385 COc1ccc2cc(ccc2c1)C(=O)/C=C/C
Canonical SMILES OpenEye OEToolkits 1.7.6 C/C=C/C(=O)c1ccc2cc(ccc2c1)OC

IUPAC InChI

InChI=1S/C15H14O2/c1-3-4-15(16)13-6-5-12-10-14(17-2)8-7-11(12)9-13/h3-10H,1-2H3/b4-3+

IUPAC InChI key

MDAHFYAQSIDRGG-ONEGZZNKSA-N
LLK

wwPDB Information

Atom count

31 (17 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2013-11-04

Last modified at

2014-11-07

Status

Released

Obsoleted

Not Assigned