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- ChemComp-DCU: 3,8-DIAMINO-5,10'-(TRIMETHYLAMMONIUM)DECYL-6-PHENYL PHENANTHRIDINIUM -

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Basic information

EntryDatabase: PDB chemical components / ID: DCU
NameName: 3,8-diamino-5,10'-(trimethylammonium)decyl-6-phenyl phenanthridinium
Synonyms: DECIDIUM

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Chemical information

Composition
Formula: C32H44N4 / Number of atoms: 80 / Formula weight: 484.719 / Formal charge: 2
Others

1j07

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: DCU / Model coordinates PDB-ID: 1J07
History
Create componentDec 11, 2002
Modify aromatic flagJun 4, 2011
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 10.04c4c3c1ccc(cc1c(c2ccccc2)[n+](c3cc(N)c4)CCCCCCCCCC[N+](C)(C)C)N
CACTVS 3.341C[N+](C)(C)CCCCCCCCCC[n+]1c2cc(N)ccc2c3ccc(N)cc3c1c4ccccc4
OpenEye OEToolkits 1.5.0C[N+](C)(C)CCCCCCCCCC[n+]1c2cc(ccc2c3ccc(cc3c1c4ccccc4)N)N

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SMILES CANONICAL

CACTVS 3.341C[N+](C)(C)CCCCCCCCCC[n+]1c2cc(N)ccc2c3ccc(N)cc3c1c4ccccc4
OpenEye OEToolkits 1.5.0C[N+](C)(C)CCCCCCCCCC[n+]1c2cc(ccc2c3ccc(cc3c1c4ccccc4)N)N

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InChI

InChI 1.03InChI=1S/C32H43N4/c1-36(2,3)22-14-9-7-5-4-6-8-13-21-35-31-24-27(34)18-20-29(31)28-19-17-26(33)23-30(28)32(35)25-15-11-10-12-16-25/h10-12,15-20,23-24,34H,4-9,13-14,21-22,33H2,1-3H3/q+1/p+1

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InChIKey

InChI 1.03VMVDKYYLBXQMAD-UHFFFAOYSA-O

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SYSTEMATIC NAME

ACDLabs 10.043,8-diamino-6-phenyl-5-[10-(trimethylammonio)decyl]phenanthridinium
OpenEye OEToolkits 1.5.010-(3,8-diamino-6-phenyl-phenanthridin-5-ium-5-yl)decyl-trimethyl-azanium

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PDB entries

Showing all 1 items

PDB-1j07:
Crystal structure of the mouse acetylcholinesterase-decidium complex

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