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- ChemComp-S0J: 4-{2,5-dimethyl-1-[(2R)-tetrahydrofuran-2-ylmethyl]-1H-pyrrol-3-y... -

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Basic information

EntryDatabase: PDB chemical components / ID: S0J
NameName: 4-{2,5-dimethyl-1-[(2R)-tetrahydrofuran-2-ylmethyl]-1H-pyrrol-3-yl}-1,3-thiazol-2-amine

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Chemical information

Composition
Formula: C14H19N3OS / Number of atoms: 38 / Formula weight: 277.385 / Formal charge: 0
Others

3wkc

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: S0J / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3WKC
History
Create componentNov 7, 2013
Initial releaseApr 16, 2014
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 12.01n3c(c1c(n(c(c1)C)CC2OCCC2)C)csc3N
CACTVS 3.385Cc1cc(c(C)n1C[CH]2CCCO2)c3csc(N)n3
OpenEye OEToolkits 1.7.6Cc1cc(c(n1CC2CCCO2)C)c3csc(n3)N

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SMILES CANONICAL

CACTVS 3.385Cc1cc(c(C)n1C[C@H]2CCCO2)c3csc(N)n3
OpenEye OEToolkits 1.7.6Cc1cc(c(n1C[C@H]2CCCO2)C)c3csc(n3)N

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InChI

InChI 1.03InChI=1S/C14H19N3OS/c1-9-6-12(13-8-19-14(15)16-13)10(2)17(9)7-11-4-3-5-18-11/h6,8,11H,3-5,7H2,1-2H3,(H2,15,16)/t11-/m1/s1

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InChIKey

InChI 1.03IUSOSUNODUAXAY-LLVKDONJSA-N

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SYSTEMATIC NAME

ACDLabs 12.014-{2,5-dimethyl-1-[(2R)-tetrahydrofuran-2-ylmethyl]-1H-pyrrol-3-yl}-1,3-thiazol-2-amine
OpenEye OEToolkits 1.7.64-[2,5-dimethyl-1-[[(2R)-oxolan-2-yl]methyl]pyrrol-3-yl]-1,3-thiazol-2-amine

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PDB entries

Showing all 1 items

PDB-3wkc:
Crystal structure of soluble epoxide hydrolase in complex with fragment inhibitor

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