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- ChemComp-V5C: (2E)-N-(2-cyanoethyl)-N-methyl-3-(2-methyl-1,3-thiazol-4-yl)prop-... -

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Basic information

EntryDatabase: PDB chemical components / ID: V5C
NameName: (2E)-N-(2-cyanoethyl)-N-methyl-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enamide

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Chemical information

Composition
Formula: C11H13N3OS / Number of atoms: 29 / Formula weight: 235.305 / Formal charge: 0
Others

7fmh

Type: non-polymer / PDB classification: HETAIN / Three letter code: V5C / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7FMH
History
Create componentAug 29, 2022
Initial releaseNov 2, 2022
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

ACDLabs 12.01Cc1nc(/C=C/C(=O)N(C)CCC#N)cs1
CACTVS 3.385CN(CCC#N)C(=O)C=Cc1csc(C)n1
OpenEye OEToolkits 2.0.7Cc1nc(cs1)C=CC(=O)N(C)CCC#N

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SMILES CANONICAL

CACTVS 3.385CN(CCC#N)C(=O)\C=C\c1csc(C)n1
OpenEye OEToolkits 2.0.7Cc1nc(cs1)/C=C/C(=O)N(C)CCC#N

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InChI

InChI 1.06InChI=1S/C11H13N3OS/c1-9-13-10(8-16-9)4-5-11(15)14(2)7-3-6-12/h4-5,8H,3,7H2,1-2H3/b5-4+

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InChIKey

InChI 1.06KVNDRCGLFPVTJC-SNAWJCMRSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(2E)-N-(2-cyanoethyl)-N-methyl-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enamide
OpenEye OEToolkits 2.0.7(~{E})-~{N}-(2-cyanoethyl)-~{N}-methyl-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enamide

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PDB entries

Showing all 1 items

PDB-7fmh:
PanDDA analysis group deposition -- Aar2/RNaseH in complex with fragment P06C10 from the F2X-Universal Library

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