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- ChemComp-O7P: 2-methyl-4-{4-[2-(4-methyl-3-oxopiperazin-1-yl)-2-oxoethyl]phenox... -

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Basic information

EntryDatabase: PDB chemical components / ID: O7P
NameName: 2-methyl-4-{4-[2-(4-methyl-3-oxopiperazin-1-yl)-2-oxoethyl]phenoxy}benzonitrile

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Chemical information

Composition
Formula: C21H21N3O3 / Number of atoms: 48 / Formula weight: 363.41 / Formal charge: 0
Others

6pc9

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: O7P / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6PC9
History
Create componentJun 17, 2019
Initial releaseMay 20, 2020
External linksUniChem / ChemSpider / BindingDB / ChEMBL / 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

ACDLabs 12.01Cc1c(C#N)ccc(c1)Oc3ccc(CC(N2CC(N(C)CC2)=O)=O)cc3
CACTVS 3.385CN1CCN(CC1=O)C(=O)Cc2ccc(Oc3ccc(C#N)c(C)c3)cc2
OpenEye OEToolkits 2.0.7Cc1cc(ccc1C#N)Oc2ccc(cc2)CC(=O)N3CCN(C(=O)C3)C

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SMILES CANONICAL

CACTVS 3.385CN1CCN(CC1=O)C(=O)Cc2ccc(Oc3ccc(C#N)c(C)c3)cc2
OpenEye OEToolkits 2.0.7Cc1cc(ccc1C#N)Oc2ccc(cc2)CC(=O)N3CCN(C(=O)C3)C

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InChI

InChI 1.03InChI=1S/C21H21N3O3/c1-15-11-19(8-5-17(15)13-22)27-18-6-3-16(4-7-18)12-20(25)24-10-9-23(2)21(26)14-24/h3-8,11H,9-10,12,14H2,1-2H3

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InChIKey

InChI 1.03WFOOODRZHBDNTB-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.012-methyl-4-{4-[2-(4-methyl-3-oxopiperazin-1-yl)-2-oxoethyl]phenoxy}benzonitrile
OpenEye OEToolkits 2.0.72-methyl-4-[4-[2-(4-methyl-3-oxidanylidene-piperazin-1-yl)-2-oxidanylidene-ethyl]phenoxy]benzenecarbonitrile

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PDB entries

Showing all 2 items

PDB-6pc9:
Crystal Structure of EcDsbA in a complex with purified methylpiperazinone 6

PDB-6pg1:
Crystal Structure of EcDsbA in a complex with unpurified reaction product F1 (methylpiperazinone 6)

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