Chemical Components in the PDB

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2AN : Summary

Code

2AN

One-letter code

X

Molecule name

8-ANILINO-1-NAPHTHALENE SULFONATE

Systematic names

ProgramVersionName
ACDLabs 12.01 8-(phenylamino)naphthalene-1-sulfonic acid
OpenEye OEToolkits 1.7.0 8-phenylazanylnaphthalene-1-sulfonic acid

Formula

C16 H13 N O3 S

Formal charge

0

Molecular weight

299.344 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=S(=O)(O)c3cccc2cccc(Nc1ccccc1)c23
SMILES CACTVS 3.370 O[S](=O)(=O)c1cccc2cccc(Nc3ccccc3)c12
SMILES OpenEye OEToolkits 1.7.0 c1ccc(cc1)Nc2cccc3c2c(ccc3)S(=O)(=O)O
Canonical SMILES CACTVS 3.370 O[S](=O)(=O)c1cccc2cccc(Nc3ccccc3)c12
Canonical SMILES OpenEye OEToolkits 1.7.0 c1ccc(cc1)Nc2cccc3c2c(ccc3)S(=O)(=O)O

IUPAC InChI

InChI=1S/C16H13NO3S/c18-21(19,20)15-11-5-7-12-6-4-10-14(16(12)15)17-13-8-2-1-3-9-13/h1-11,17H,(H,18,19,20)

IUPAC InChI key

FWEOQOXTVHGIFQ-UHFFFAOYSA-N
2AN

wwPDB Information

Atom count

34 (21 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