Chemical Components in the PDB

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NPS : Summary

Code

NPS

One-letter code

X

Molecule name

(2S)-2-(6-methoxynaphthalen-2-yl)propanoic acid

Synonyms

NAPROXEN

Systematic names

ProgramVersionName
ACDLabs 10.04 (2S)-2-(6-methoxynaphthalen-2-yl)propanoic acid
OpenEye OEToolkits 1.5.0 (2S)-2-(6-methoxynaphthalen-2-yl)propanoic acid

Formula

C14 H14 O3

Formal charge

0

Molecular weight

230.259 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C(O)C(c1ccc2c(c1)ccc(OC)c2)C
SMILES CACTVS 3.341 COc1ccc2cc(ccc2c1)[CH](C)C(O)=O
SMILES OpenEye OEToolkits 1.5.0 CC(c1ccc2cc(ccc2c1)OC)C(=O)O
Canonical SMILES CACTVS 3.341 COc1ccc2cc(ccc2c1)[C@H](C)C(O)=O
Canonical SMILES OpenEye OEToolkits 1.5.0 C[C@@H](c1ccc2cc(ccc2c1)OC)C(=O)O

IUPAC InChI

InChI=1S/C14H14O3/c1-9(14(15)16)10-3-4-12-8-13(17-2)6-5-11(12)7-10/h3-9H,1-2H3,(H,15,16)/t9-/m0/s1

IUPAC InChI key

CMWTZPSULFXXJA-VIFPVBQESA-N
NPS

wwPDB Information

Atom count

31 (17 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAD

Is modified

No

Standard parent

Not Assigned

Defined at

2007-10-04

Last modified at

2020-06-17

Status

Released

Obsoleted

Not Assigned