Chemical Components in the PDB

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RE8 : Summary

Code

RE8

One-letter code

X

Molecule name

4-[(E)-(2-hydroxynaphthalen-1-yl)diazenyl]naphthalene-1-sulfonic acid

Systematic names

ProgramVersionName
ACDLabs 12.01 4-[(E)-(2-hydroxynaphthalen-1-yl)diazenyl]naphthalene-1-sulfonic acid
OpenEye OEToolkits 1.7.6 4-[(E)-(2-oxidanylnaphthalen-1-yl)diazenyl]naphthalene-1-sulfonic acid

Formula

C20 H14 N2 O4 S

Formal charge

0

Molecular weight

378.401 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=S(=O)(O)c4ccc(/N=N/c2c1ccccc1ccc2O)c3ccccc34
SMILES CACTVS 3.370 Oc1ccc2ccccc2c1N=Nc3ccc(c4ccccc34)[S](O)(=O)=O
SMILES OpenEye OEToolkits 1.7.6 c1ccc2c(c1)ccc(c2N=Nc3ccc(c4c3cccc4)S(=O)(=O)O)O
Canonical SMILES CACTVS 3.370 Oc1ccc2ccccc2c1N=Nc3ccc(c4ccccc34)[S](O)(=O)=O
Canonical SMILES OpenEye OEToolkits 1.7.6 c1ccc2c(c1)ccc(c2/N=N/c3ccc(c4c3cccc4)S(=O)(=O)O)O

IUPAC InChI

InChI=1S/C20H14N2O4S/c23-18-11-9-13-5-1-2-6-14(13)20(18)22-21-17-10-12-19(27(24,25)26)16-8-4-3-7-15(16)17/h1-12,23H,(H,24,25,26)/b22-21+

IUPAC InChI key

JSAKRLDIZOGQTN-QURGRASLSA-N
RE8

wwPDB Information

Atom count

41 (27 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2013-03-13

Last modified at

2020-06-17

Status

Released

Obsoleted

Not Assigned