Chemical Components in the PDB

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ORI : Summary

Code

ORI

One-letter code

X

Molecule name

4-[(E)-(4-hydroxynaphthalen-1-yl)diazenyl]benzenesulfonic acid

Synonyms

Orange I

Systematic names

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

Formula

C16 H12 N2 O4 S

Formal charge

0

Molecular weight

328.342 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=S(=O)(O)c3ccc(/N=N/c2c1ccccc1c(O)cc2)cc3
SMILES CACTVS 3.370 Oc1ccc(N=Nc2ccc(cc2)[S](O)(=O)=O)c3ccccc13
SMILES OpenEye OEToolkits 1.7.6 c1ccc2c(c1)c(ccc2O)N=Nc3ccc(cc3)S(=O)(=O)O
Canonical SMILES CACTVS 3.370 Oc1ccc(N=Nc2ccc(cc2)[S](O)(=O)=O)c3ccccc13
Canonical SMILES OpenEye OEToolkits 1.7.6 c1ccc2c(c1)c(ccc2O)/N=N/c3ccc(cc3)S(=O)(=O)O

IUPAC InChI

InChI=1S/C16H12N2O4S/c19-16-10-9-15(13-3-1-2-4-14(13)16)18-17-11-5-7-12(8-6-11)23(20,21)22/h1-10,19H,(H,20,21,22)/b18-17+

IUPAC InChI key

PURJGKXXWJKIQR-ISLYRVAYSA-N
ORI

wwPDB Information

Atom count

35 (23 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2013-03-12

Last modified at

2021-03-01

Status

Released

Obsoleted

Not Assigned