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- ChemComp-W4W: ({2-[(2S)-2-ethylpiperidin-1-yl]-2-oxoethyl}sulfanyl)acetonitrile -

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Basic information

EntryDatabase: PDB chemical components / ID: W4W
NameName: ({2-[(2S)-2-ethylpiperidin-1-yl]-2-oxoethyl}sulfanyl)acetonitrile

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Chemical information

Composition
Formula: C11H18N2OS / Number of atoms: 33 / Formula weight: 226.338 / Formal charge: 0
Others

7fpc

Type: non-polymer / PDB classification: HETAIN / Three letter code: W4W / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7FPC
History
Create componentSep 2, 2022
Initial releaseNov 2, 2022
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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Details

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SMILES

ACDLabs 12.01O=C(CSCC#N)N1CCCCC1CC
CACTVS 3.385CC[CH]1CCCCN1C(=O)CSCC#N
OpenEye OEToolkits 2.0.7CCC1CCCCN1C(=O)CSCC#N

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SMILES CANONICAL

CACTVS 3.385CC[C@H]1CCCCN1C(=O)CSCC#N
OpenEye OEToolkits 2.0.7CC[C@H]1CCCCN1C(=O)CSCC#N

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InChI

InChI 1.06InChI=1S/C11H18N2OS/c1-2-10-5-3-4-7-13(10)11(14)9-15-8-6-12/h10H,2-5,7-9H2,1H3/t10-/m0/s1

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InChIKey

InChI 1.06OAMONVOBQLFHBS-JTQLQIEISA-N

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SYSTEMATIC NAME

ACDLabs 12.01({2-[(2S)-2-ethylpiperidin-1-yl]-2-oxoethyl}sulfanyl)acetonitrile
OpenEye OEToolkits 2.0.72-[2-[(2~{S})-2-ethylpiperidin-1-yl]-2-oxidanylidene-ethyl]sulfanylethanenitrile

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PDB entries

Showing all 1 items

PDB-7fpc:
PanDDA analysis group deposition -- Aar2/RNaseH in complex with fragment P09D07 from the F2X-Universal Library

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