Chemical Components in the PDB

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NLA : Summary

Code

NLA

One-letter code

X

Molecule name

NAPHTHALEN-1-YL-ACETIC ACID

Systematic names

ProgramVersionName
ACDLabs 10.04 naphthalen-1-ylacetic acid
OpenEye OEToolkits 1.5.0 2-naphthalen-1-ylethanoic acid

Formula

C12 H10 O2

Formal charge

0

Molecular weight

186.207 Da

SMILES

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

IUPAC InChI

InChI=1S/C12H10O2/c13-12(14)8-10-6-3-5-9-4-1-2-7-11(9)10/h1-7H,8H2,(H,13,14)

IUPAC InChI key

PRPINYUDVPFIRX-UHFFFAOYSA-N
NLA

wwPDB Information

Atom count

24 (14 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2002-05-22

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned