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- ChemComp-1FS: 2,2'-[(4-chlorobenzene-1,2-diyl)bis(oxy)]bis(5-nitrobenzonitrile) -

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Basic information

EntryDatabase: PDB chemical components / ID: 1FS
NameName: 2,2'-[(4-chlorobenzene-1,2-diyl)bis(oxy)]bis(5-nitrobenzonitrile)

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Chemical information

Composition
Formula: C20H9ClN4O6 / Number of atoms: 40 / Formula weight: 436.762 / Formal charge: 0
Others

4ipo
PDB Unreleased entry

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 1FS / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4IPO
History
Create componentJan 17, 2013
Initial releaseApr 1, 2015
External linksUniChem / ChemSpider / 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 12.01Clc3cc(Oc1ccc([N+]([O-])=O)cc1C#N)c(Oc2ccc([N+]([O-])=O)cc2C#N)cc3
CACTVS 3.370[O-][N+](=O)c1ccc(Oc2ccc(Cl)cc2Oc3ccc(cc3C#N)[N+]([O-])=O)c(c1)C#N
OpenEye OEToolkits 1.7.6c1cc(c(cc1[N+](=O)[O-])C#N)Oc2ccc(cc2Oc3ccc(cc3C#N)[N+](=O)[O-])Cl

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SMILES CANONICAL

CACTVS 3.370[O-][N+](=O)c1ccc(Oc2ccc(Cl)cc2Oc3ccc(cc3C#N)[N+]([O-])=O)c(c1)C#N
OpenEye OEToolkits 1.7.6c1cc(c(cc1[N+](=O)[O-])C#N)Oc2ccc(cc2Oc3ccc(cc3C#N)[N+](=O)[O-])Cl

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InChI

InChI 1.03InChI=1S/C20H9ClN4O6/c21-14-1-4-19(30-17-5-2-15(24(26)27)7-12(17)10-22)20(9-14)31-18-6-3-16(25(28)29)8-13(18)11-23/h1-9H

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InChIKey

InChI 1.03FXXUXJLPGCBXLY-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.012,2'-[(4-chlorobenzene-1,2-diyl)bis(oxy)]bis(5-nitrobenzonitrile)
OpenEye OEToolkits 1.7.62-[4-chloranyl-2-(2-cyano-4-nitro-phenoxy)phenoxy]-5-nitro-benzenecarbonitrile

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PDB entries

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PDB-4y2a:
Crystal Structure of Coxsackie Virus B3 3D polymerase in complex with GPC-N114 inhibitor

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