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- ChemComp-SN9: 8-METHOXY-1-METHYL-4-(4-(4-(1-METHYLPYRIDINIUM-4-YLAMINO)PHENYLCA... -

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Basic information

EntryDatabase: PDB chemical components / ID: SN9
NameName: 8-methoxy-1-methyl-4-(4-(4-(1-methylpyridinium-4-ylamino)phenylcarbamoyl)phenylamino)quinolinium
Synonyms: SN8224

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Chemical information

Composition
Formula: C30H47N5O2 / Number of atoms: 84 / Formula weight: 509.726 / Formal charge: 0
Others

1zpi

Type: NON-POLYMER / PDB classification: HETAD / Three letter code: SN9 / Model coordinates PDB-ID: 1ZPI
History
Create componentMay 20, 2005
Modify descriptorJun 4, 2011
Modify synonymsJun 5, 2020
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(NC1CCN(C)CC1)CC2)C5CCC(NC=4c3cccc(OC)c3N(C)CC=4)CC5
CACTVS 3.341COc1cccc2C(=CCN(C)c12)N[CH]3CC[CH](CC3)C(=O)N[CH]4CC[CH](CC4)NC5CCN(C)CC5
OpenEye OEToolkits 1.5.0CN1CCC(CC1)NC2CCC(CC2)NC(=O)C3CCC(CC3)NC4=CCN(c5c4cccc5OC)C

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SMILES CANONICAL

CACTVS 3.341COc1cccc2C(=CCN(C)c12)N[C@@H]3CC[C@@H](CC3)C(=O)N[C@@H]4CC[C@H](CC4)NC5CCN(C)CC5
OpenEye OEToolkits 1.5.0CN1CCC(CC1)NC2CCC(CC2)NC(=O)C3CCC(CC3)NC4=CCN(c5c4cccc5OC)C

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InChI

InChI 1.03InChI=1S/C30H47N5O2/c1-34-18-15-25(16-19-34)31-22-11-13-24(14-12-22)33-30(36)21-7-9-23(10-8-21)32-27-17-20-35(2)29-26(27)5-4-6-28(29)37-3/h4-6,17,21-25,31-32H,7-16,18-20H2,1-3H3,(H,33,36)/t21-,22-,23+,24?

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InChIKey

InChI 1.03LXOIZJXCTNTVJO-XQINFXQGSA-N

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SYSTEMATIC NAME

ACDLabs 10.04cis-4-[(8-methoxy-1-methyl-1,2-dihydroquinolin-4-yl)amino]-N-{trans-4-[(1-methylpiperidin-4-yl)amino]cyclohexyl}cyclohexanecarboxamide
OpenEye OEToolkits 1.5.04-[(8-methoxy-1-methyl-2H-quinolin-4-yl)amino]-N-[4-[(1-methylpiperidin-4-yl)amino]cyclohexyl]cyclohexane-1-carboxamide

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PDB entries

Showing all 1 items

PDB-1zpi:
Crystal structure analysis of the minor groove binding quinolinium quaternary salt SN 8224 complexed with CGCGAATTCGCG

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