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- ChemComp-SN6: 1-METHYL-4-[4-[4-(4-(1-METHYLQUINOLINIUM)AMINO)BENZAMIDO]ANILINO]... -

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Basic information

EntryDatabase: PDB chemical components / ID: SN6
NameName: 1-methyl-4-[4-[4-(4-(1-methylquinolinium)amino)benzamido]anilino]pyridinium
Synonyms: SN6999

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Chemical information

Composition
Formula: C29H27N5O / Number of atoms: 62 / Formula weight: 461.558 / Formal charge: 2
Others

144d

Type: NON-POLYMER / PDB classification: HETAD / Three letter code: SN6 / Model coordinates PDB-ID: 144D
History
Create componentJul 8, 1999
Modify descriptorJun 4, 2011
Modify synonymsMar 1, 2021
External linksUniChem / ChemSpider / Wikipedia search / Google search

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Details

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SMILES

ACDLabs 10.04O=C(Nc2ccc(Nc1cc[n+](cc1)C)cc2)c3ccc(cc3)Nc5c4c(cccc4)[n+](cc5)C
CACTVS 3.341C[n+]1ccc(Nc2ccc(NC(=O)c3ccc(Nc4cc[n+](C)c5ccccc45)cc3)cc2)cc1
OpenEye OEToolkits 1.5.0C[n+]1ccc(cc1)Nc2ccc(cc2)NC(=O)c3ccc(cc3)Nc4cc[n+](c5c4cccc5)C

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SMILES CANONICAL

CACTVS 3.341C[n+]1ccc(Nc2ccc(NC(=O)c3ccc(Nc4cc[n+](C)c5ccccc45)cc3)cc2)cc1
OpenEye OEToolkits 1.5.0C[n+]1ccc(cc1)Nc2ccc(cc2)NC(=O)c3ccc(cc3)Nc4cc[n+](c5c4cccc5)C

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InChI

InChI 1.03InChI=1S/C29H25N5O/c1-33-18-15-25(16-19-33)30-22-11-13-24(14-12-22)32-29(35)21-7-9-23(10-8-21)31-27-17-20-34(2)28-6-4-3-5-26(27)28/h3-20H,1-2H3,(H,32,35)/p+2

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InChIKey

InChI 1.03PMCURUPNDHFYCG-UHFFFAOYSA-P

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SYSTEMATIC NAME

ACDLabs 10.041-methyl-4-{[4-({4-[(1-methylpyridinium-4-yl)amino]phenyl}carbamoyl)phenyl]amino}quinolinium
OpenEye OEToolkits 1.5.0N-[4-[(1-methylpyridin-1-ium-4-yl)amino]phenyl]-4-[(1-methylquinolin-1-ium-4-yl)amino]benzamide

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PDB entries

Showing all 1 items

PDB-144d:
MINOR GROOVE BINDING OF SN6999 TO AN ALKYLATED DNA: MOLECULAR STRUCTURE OF D(CGC[E6G]AATTCGCG)-SN6999 COMPLEX

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