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- ChemComp-FL5: 12-(dimethylamino)-3,10-diethyl-N,N,N-trimethyl-3,10-dihydrodiben... -

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Basic information

EntryDatabase: PDB chemical components / ID: FL5
NameName: 12-(dimethylamino)-3,10-diethyl-N,N,N-trimethyl-3,10-dihydrodibenzo[3,4:7,8]cycloocta[1,2-d:5,6-d']bis([1,2,3]triazole)-5-aminium

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Chemical information

Composition
Formula: C25H31N8 / Number of atoms: 64 / Formula weight: 443.567 / Formal charge: 1
Others

6h22

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: FL5 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6H22
History
Create componentJul 19, 2018
Initial releaseJul 31, 2019
External linksUniChem / ChemSpider / PubChem / Wikipedia search / Google search

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Details

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SMILES

CACTVS 3.385CCn1nnc2c3ccc(cc3c4n(CC)nnc4c5ccc(cc5c12)N(C)C)[N+](C)(C)C
OpenEye OEToolkits 2.0.6CCn1c-2c(nn1)-c3ccc(cc3-c4c(nnn4CC)-c5c2cc(cc5)N(C)C)[N+](C)(C)C

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SMILES CANONICAL

CACTVS 3.385CCn1nnc2c3ccc(cc3c4n(CC)nnc4c5ccc(cc5c12)N(C)C)[N+](C)(C)C
OpenEye OEToolkits 2.0.6CCn1c-2c(nn1)-c3ccc(cc3-c4c(nnn4CC)-c5c2cc(cc5)N(C)C)[N+](C)(C)C

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InChI

InChI 1.03InChI=1S/C25H31N8/c1-8-31-24-20-14-16(30(3)4)10-12-18(20)22-25(32(9-2)29-26-22)21-15-17(33(5,6)7)11-13-19(21)23(24)27-28-31/h10-15H,8-9H2,1-7H3/q+1/b22-18+,23-19+,24-20+,25-21+

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InChIKey

InChI 1.03QOPAGBBAMAJINO-MOBSCGTJSA-N

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PDB entries

Showing all 1 items

PDB-6h22:
Crystal structure of Mdm2 bound to a stapled peptide

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