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- ChemComp-SN7: 4-[4-[2-AMINO-4-[4,6-(N-METHYLQUINOLINIUM)AMINO]BENZAMIDO]ANILINO... -

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Basic information

EntryDatabase: PDB chemical components / ID: SN7
NameName: 4-[4-[2-amino-4-[4,6-(N-methylquinolinium)amino]benzamido]anilino]-N-methylpyridinium mesylate
Synonyms: SN7167

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Chemical information

Composition
Formula: C29H29N7O / Number of atoms: 66 / Formula weight: 491.587 / Formal charge: 2
Others

328d

Type: NON-POLYMER / PDB classification: HETAD / Three letter code: SN7 / Model coordinates PDB-ID: 328D
History
Create componentJul 8, 1999
Modify descriptorJun 4, 2011
Modify synonymsMar 1, 2021
External linksUniChem / ChemSpider / ChEMBL / Nikkaji / PubChem / ZINC / 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(cc3N)Nc5c4c(ccc(c4)N)[n+](cc5)C
CACTVS 3.341C[n+]1ccc(Nc2ccc(NC(=O)c3ccc(Nc4cc[n+](C)c5ccc(N)cc45)cc3N)cc2)cc1
OpenEye OEToolkits 1.5.0C[n+]1ccc(cc1)Nc2ccc(cc2)NC(=O)c3ccc(cc3N)Nc4cc[n+](c5c4cc(cc5)N)C

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SMILES CANONICAL

CACTVS 3.341C[n+]1ccc(Nc2ccc(NC(=O)c3ccc(Nc4cc[n+](C)c5ccc(N)cc45)cc3N)cc2)cc1
OpenEye OEToolkits 1.5.0C[n+]1ccc(cc1)Nc2ccc(cc2)NC(=O)c3ccc(cc3N)Nc4cc[n+](c5c4cc(cc5)N)C

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InChI

InChI 1.03InChI=1S/C29H27N7O/c1-35-14-11-22(12-15-35)32-20-4-6-21(7-5-20)34-29(37)24-9-8-23(18-26(24)31)33-27-13-16-36(2)28-10-3-19(30)17-25(27)28/h3-18H,30H2,1-2H3,(H3,31,34,37)/p+2

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InChIKey

InChI 1.03DOZAHXWWOPAJKW-UHFFFAOYSA-P

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SYSTEMATIC NAME

ACDLabs 10.046-amino-4-{[3-amino-4-({4-[(1-methylpyridinium-4-yl)amino]phenyl}carbamoyl)phenyl]amino}-1-methylquinolinium
OpenEye OEToolkits 1.5.02-amino-4-[(6-amino-1-methyl-quinolin-1-ium-4-yl)amino]-N-[4-[(1-methylpyridin-1-ium-4-yl)amino]phenyl]benzamide

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PDB entries

Showing all 1 items

PDB-328d:
STRUCTURE OF A D(CGCGAATTCGCG)2-SN7167 COMPLEX

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