3-[4-[(6-azanylpyridin-3-yl)methyl]-5-oxidanyl-5-oxidanylidene-3-sulfanyl-pentyl]benzoic acid

Systemtic Name: 3-[4-[(6-azanylpyridin-3-yl)methyl]-5-oxidanyl-5-oxidanylidene-3-sulfanyl-pentyl]benzoic acid Openeye Name: 3-[4-[(6-amino-3-pyridyl)methyl]-5-hydroxy-5-oxo-3-sulfanyl-pentyl]benzoic acid CAS Name: 3-[4-[(6-amino-3-pyridinyl)methyl]-5-hydroxy-3-mercapto-5-oxopentyl]benzoic acid IUPAC Name: 3-[4-[(6-aminopyridin-3-yl)methyl]-5-hydroxy-5-oxo-3-sulfanylpentyl]benzoic acid Traditional Name: 3-[4-[(6-amino-3-pyridyl)methyl]-5-hydroxy-5-keto-3-mercapto-pentyl]benzoic acid Formula: C18H20N2O4S MolecularWeight: 360.4274

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Descriptors Computed from Structure

Canonical SMILES:

C1=CC(=CC(=C1)CCC(C(CC2=CN=C(C=C2)N)C(=O)O)S)C(=O)O

Isomeric SMILES

C1=CC(=CC(=C1)CCC(C(CC2=CN=C(C=C2)N)C(=O)O)S)C(=O)O

InChI

InChI=1S/C18H20N2O4S/c19-16-7-5-12(10-20-16)9-14(18(23)24)15(25)6-4-11-2-1-3-13(8-11)17(21)22/h1-3,5,7-8,10,14-15,25H,4,6,9H2,(H2,19,20)(H,21,22)(H,23,24)