Chemical Components in the PDB

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LLG : Summary

Code

LLG

One-letter code

X

Molecule name

2-aminoethyl naphthalen-1-ylacetate

Systematic names

ProgramVersionName
ACDLabs 10.04 2-aminoethyl naphthalen-1-ylacetate
OpenEye OEToolkits 1.5.0 2-aminoethyl 2-naphthalen-1-ylethanoate

Formula

C14 H15 N O2

Formal charge

0

Molecular weight

229.274 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C(OCCN)Cc2cccc1ccccc12
SMILES CACTVS 3.341 NCCOC(=O)Cc1cccc2ccccc12
SMILES OpenEye OEToolkits 1.5.0 c1ccc2c(c1)cccc2CC(=O)OCCN
Canonical SMILES CACTVS 3.341 NCCOC(=O)Cc1cccc2ccccc12
Canonical SMILES OpenEye OEToolkits 1.5.0 c1ccc2c(c1)cccc2CC(=O)OCCN

IUPAC InChI

InChI=1S/C14H15NO2/c15-8-9-17-14(16)10-12-6-3-5-11-4-1-2-7-13(11)12/h1-7H,8-10,15H2

IUPAC InChI key

PDCSQCHNOPNJMK-UHFFFAOYSA-N
LLG

wwPDB Information

Atom count

32 (17 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2007-11-26

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned