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- ChemComp-AC7: dimethyl 3,3'-(6-methoxy-6-oxohex-1-ene-1,1-diyl)bis(5-cyano-6-me... -

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Basic information

EntryDatabase: PDB chemical components / ID: AC7
NameName: dimethyl 3,3'-(6-methoxy-6-oxohex-1-ene-1,1-diyl)bis(5-cyano-6-methoxybenzoate)

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Chemical information

Composition
Formula: C27H26N2O8 / Number of atoms: 63 / Formula weight: 506.504 / Formal charge: 0
OthersType: NON-POLYMER / PDB classification: HETAIN / Three letter code: AC7
History
Create componentAug 27, 2009
Modify descriptorJun 4, 2011
Modify descriptorJan 5, 2012
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

CACTVS 3.385COC(=O)CCCC=C(c1cc(C#N)c(OC)c(c1)C(=O)OC)c2cc(C#N)c(OC)c(c2)C(=O)OC
OpenEye OEToolkits 1.7.5COc1c(cc(cc1C(=O)OC)C(=CCCCC(=O)OC)c2cc(c(c(c2)C(=O)OC)OC)C#N)C#N

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SMILES CANONICAL

CACTVS 3.385COC(=O)CCC\C=C(/c1cc(C#N)c(OC)c(c1)C(=O)OC)c2cc(C#N)c(OC)c(c2)C(=O)OC
OpenEye OEToolkits 1.7.5COc1c(cc(cc1C(=O)OC)C(=CCCCC(=O)OC)c2cc(c(c(c2)C(=O)OC)OC)C#N)C#N

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InChI

InChI 1.03InChI=1S/C27H26N2O8/c1-33-23(30)9-7-6-8-20(16-10-18(14-28)24(34-2)21(12-16)26(31)36-4)17-11-19(15-29)25(35-3)22(13-17)27(32)37-5/h8,10-13H,6-7,9H2,1-5H3

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InChIKey

InChI 1.03KTXLKUASBPHAEE-UHFFFAOYSA-N

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PDB entries

Showing all 1 items

PDB-3is9:
Crystal structure of the HIV-1 reverse transcriptase (RT) in complex with the alkenyldiarylmethane (ADAM) Non-nucleoside RT Inhibitor dimethyl 3,3'-(6-methoxy-6-oxohex-1-ene-1,1-diyl)bis(5-cyano-6-methoxybenzoate).

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