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- ChemComp-3EI: 4-[(4-imidazo[1,2-a]pyridin-3-yl-1,3-thiazol-2-yl)amino]phenol -

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Basic information

EntryDatabase: PDB chemical components / ID: 3EI
NameName: 4-[(4-imidazo[1,2-a]pyridin-3-yl-1,3-thiazol-2-yl)amino]phenol

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Chemical information

Composition
Formula: C16H12N4OS / Number of atoms: 34 / Formula weight: 308.358 / Formal charge: 0
Others

7oy0

Type: non-polymer / PDB classification: HETAIN / Three letter code: 3EI / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7OY0
History
Create componentJun 24, 2021
Initial releaseJul 13, 2022
External linksUniChem / ChemSpider / 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

CACTVS 3.385Oc1ccc(Nc2scc(n2)c3cnc4ccccn34)cc1
OpenEye OEToolkits 2.0.7c1ccn2c(c1)ncc2c3csc(n3)Nc4ccc(cc4)O

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SMILES CANONICAL

CACTVS 3.385Oc1ccc(Nc2scc(n2)c3cnc4ccccn34)cc1
OpenEye OEToolkits 2.0.7c1ccn2c(c1)ncc2c3csc(n3)Nc4ccc(cc4)O

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InChI

InChI 1.03InChI=1S/C16H12N4OS/c21-12-6-4-11(5-7-12)18-16-19-13(10-22-16)14-9-17-15-3-1-2-8-20(14)15/h1-10,21H,(H,18,19)

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InChIKey

InChI 1.03NAJHZKDVMWYLOU-UHFFFAOYSA-N

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PDB entries

Showing all 1 items

PDB-7oy0:
Structure of human Spermine Oxidase in complex with a highly selective allosteric inhibitor

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