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SAS : Summary
Code 
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SAS
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One-letter code 
|
X
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Molecule name 
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2-HYDROXY-(5-([4-(2-PYRIDINYLAMINO)SULFONYL]PHENYL)AZO)BENZOIC ACID
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Synonyms 
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SULFASALAZINE
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Systematic names 
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Formula 
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C18 H14 N4 O5 S
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Formal charge 
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0
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Molecular weight 
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398.393 Da
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SMILES 
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Type | Program | Version | Descriptor |
SMILES
|
ACDLabs |
10.04 |
O=S(=O)(Nc1ncccc1)c3ccc(/N=N/c2cc(C(=O)O)c(O)cc2)cc3 |
SMILES
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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 |
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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 |
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wwPDB Information |
Atom count 
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42 (28 without Hydrogen)
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Polymer type 
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Bound ligand
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Type description 
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NON-POLYMER
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Type code 
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HETAIN
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Is modified 
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No
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Standard parent 
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Not Assigned
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Defined at 
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1999-07-08
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Last modified at 
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2020-06-17
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Status 
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Released
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Obsoleted 
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Not Assigned
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