Chemical Components in the PDB

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326 : Summary

Code

326

One-letter code

X

Molecule name

2-{(E)-[5-HYDROXY-3-METHYL-1-(2-METHYL-4-SULFOPHENYL)-1H-PYRAZOL-4-YL]DIAZENYL}-4-SULFOBENZOIC ACID

Synonyms

2-[5-HYDROXY-3-METHYL-1-(2-METHYL-4-SULFO-PHENYL)-1H-PYRAZOL-4-YLAZO]-4-SULFO-BENZOIC ACID

Systematic names

ProgramVersionName
ACDLabs 10.04 2-{(E)-[5-hydroxy-3-methyl-1-(2-methyl-4-sulfophenyl)-1H-pyrazol-4-yl]diazenyl}-4-sulfobenzoic acid
OpenEye OEToolkits 1.5.0 2-[5-hydroxy-3-methyl-1-(2-methyl-4-sulfo-phenyl)pyrazol-4-yl]diazenyl-4-sulfo-benzoic acid

Formula

C18 H16 N4 O9 S2

Formal charge

0

Molecular weight

496.471 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=S(=O)(O)c3cc(/N=N/c2c(nn(c1c(cc(cc1)S(=O)(=O)O)C)c2O)C)c(C(=O)O)cc3
SMILES CACTVS 3.341 Cc1cc(ccc1n2nc(C)c(N=Nc3cc(ccc3C(O)=O)[S](O)(=O)=O)c2O)[S](O)(=O)=O
SMILES OpenEye OEToolkits 1.5.0 Cc1cc(ccc1n2c(c(c(n2)C)N=Nc3cc(ccc3C(=O)O)S(=O)(=O)O)O)S(=O)(=O)O
Canonical SMILES CACTVS 3.341 Cc1cc(ccc1n2nc(C)c(N=Nc3cc(ccc3C(O)=O)[S](O)(=O)=O)c2O)[S](O)(=O)=O
Canonical SMILES OpenEye OEToolkits 1.5.0 Cc1cc(ccc1n2c(c(c(n2)C)/N=N/c3cc(ccc3C(=O)O)S(=O)(=O)O)O)S(=O)(=O)O

IUPAC InChI

InChI=1S/C18H16N4O9S2/c1-9-7-11(32(26,27)28)4-6-15(9)22-17(23)16(10(2)21-22)20-19-14-8-12(33(29,30)31)3-5-13(14)18(24)25/h3-8,23H,1-2H3,(H,24,25)(H,26,27,28)(H,29,30,31)/b20-19+

IUPAC InChI key

NOQURKNIKJDEPW-FMQUCBEESA-N
326

wwPDB Information

Atom count

49 (33 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2004-06-17

Last modified at

2020-06-17

Status

Released

Obsoleted

Not Assigned