Chemical Components in the PDB

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SAS : Summary

Code

SAS

One-letter code

X

Molecule name

2-HYDROXY-(5-([4-(2-PYRIDINYLAMINO)SULFONYL]PHENYL)AZO)BENZOIC ACID

Synonyms

SULFASALAZINE

Systematic names

ProgramVersionName
ACDLabs 10.04 2-hydroxy-5-{(E)-[4-(pyridin-2-ylsulfamoyl)phenyl]diazenyl}benzoic acid
OpenEye OEToolkits 1.5.0 2-hydroxy-5-[4-(pyridin-2-ylsulfamoyl)phenyl]diazenyl-benzoic acid

Formula

C18 H14 N4 O5 S

Formal charge

0

Molecular weight

398.393 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=S(=O)(Nc1ncccc1)c3ccc(/N=N/c2cc(C(=O)O)c(O)cc2)cc3
SMILES CACTVS 3.341 OC(=O)c1cc(ccc1O)N=Nc2ccc(cc2)[S](=O)(=O)Nc3ccccn3
SMILES OpenEye OEToolkits 1.5.0 c1ccnc(c1)NS(=O)(=O)c2ccc(cc2)N=Nc3ccc(c(c3)C(=O)O)O
Canonical SMILES CACTVS 3.341 OC(=O)c1cc(ccc1O)N=Nc2ccc(cc2)[S](=O)(=O)Nc3ccccn3
Canonical SMILES OpenEye OEToolkits 1.5.0 c1ccnc(c1)NS(=O)(=O)c2ccc(cc2)/N=N/c3ccc(c(c3)C(=O)O)O

IUPAC InChI

InChI=1S/C18H14N4O5S/c23-16-9-6-13(11-15(16)18(24)25)21-20-12-4-7-14(8-5-12)28(26,27)22-17-3-1-2-10-19-17/h1-11,23H,(H,19,22)(H,24,25)/b21-20+

IUPAC InChI key

NCEXYHBECQHGNR-QZQOTICOSA-N
SAS

wwPDB Information

Atom count

42 (28 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