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- ChemComp-BU5: [2-(1~{H}-pyrrolo[2,3-b]pyridin-4-yl)-1,3-thiazol-4-yl]methanol -

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Basic information

EntryDatabase: PDB chemical components / ID: BU5
NameName: [2-(1~{H}-pyrrolo[2,3-b]pyridin-4-yl)-1,3-thiazol-4-yl]methanol

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Chemical information

Composition
Formula: C11H9N3OS / Number of atoms: 25 / Formula weight: 231.274 / Formal charge: 0
Others

6eq3

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: BU5 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6EQ3
History
Create componentOct 12, 2017
Initial releaseOct 31, 2018
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

CACTVS 3.385OCc1csc(n1)c2ccnc3[nH]ccc23
OpenEye OEToolkits 2.0.6c1c[nH]c2c1c(ccn2)c3nc(cs3)CO

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SMILES CANONICAL

CACTVS 3.385OCc1csc(n1)c2ccnc3[nH]ccc23
OpenEye OEToolkits 2.0.6c1c[nH]c2c1c(ccn2)c3nc(cs3)CO

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InChI

InChI 1.03InChI=1S/C11H9N3OS/c15-5-7-6-16-11(14-7)9-2-4-13-10-8(9)1-3-12-10/h1-4,6,15H,5H2,(H,12,13)

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InChIKey

InChI 1.03DEQVBJXGQZCGGU-UHFFFAOYSA-N

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SYSTEMATIC NAME

OpenEye OEToolkits 2.0.6[2-(1~{H}-pyrrolo[2,3-b]pyridin-4-yl)-1,3-thiazol-4-yl]methanol

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PDB entries

Showing all 1 items

PDB-6eq3:
MTH1 in complex with fragment 9

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