Chemical Components in the PDB

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NAS : Summary

Code

NAS

One-letter code

X

Molecule name

2-NAPHTHALENESULFONIC ACID

Systematic names

ProgramVersionName
ACDLabs 10.04 naphthalene-2-sulfonic acid
OpenEye OEToolkits 1.5.0 naphthalene-2-sulfonic acid

Formula

C10 H8 O3 S

Formal charge

0

Molecular weight

208.234 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=S(=O)(O)c2ccc1c(cccc1)c2
SMILES CACTVS 3.341 O[S](=O)(=O)c1ccc2ccccc2c1
SMILES OpenEye OEToolkits 1.5.0 c1ccc2cc(ccc2c1)S(=O)(=O)O
Canonical SMILES CACTVS 3.341 O[S](=O)(=O)c1ccc2ccccc2c1
Canonical SMILES OpenEye OEToolkits 1.5.0 c1ccc2cc(ccc2c1)S(=O)(=O)O

IUPAC InChI

InChI=1S/C10H8O3S/c11-14(12,13)10-6-5-8-3-1-2-4-9(8)7-10/h1-7H,(H,11,12,13)

IUPAC InChI key

KVBGVZZKJNLNJU-UHFFFAOYSA-N

Is part of

MID , 9MQ , BM9 , 9MU
NAS

wwPDB Information

Atom count

22 (14 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

1999-07-08

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned