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- ChemComp-XN5: 5-fluoro-2-({[(3M)-3-(1,2-thiazol-3-yl)pyridin-2-yl]amino}methyl)... -

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Basic information

EntryDatabase: PDB chemical components / ID: XN5
NameName: 5-fluoro-2-({[(3M)-3-(1,2-thiazol-3-yl)pyridin-2-yl]amino}methyl)phenol

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Chemical information

Composition
Formula: C15H12FN3OS / Number of atoms: 33 / Formula weight: 301.339 / Formal charge: 0
Others

8f9b

Type: non-polymer / PDB classification: HETAIN / Three letter code: XN5 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 8F9B
History
Create componentNov 29, 2022
Initial releaseDec 13, 2023
External linksUniChem / ChemSpider / ChEMBL / 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

ACDLabs 12.01Fc1ccc(CNc2ncccc2c2ccsn2)c(O)c1
CACTVS 3.385Oc1cc(F)ccc1CNc2ncccc2c3ccsn3
OpenEye OEToolkits 2.0.7c1cc(c(nc1)NCc2ccc(cc2O)F)c3ccsn3

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SMILES CANONICAL

CACTVS 3.385Oc1cc(F)ccc1CNc2ncccc2c3ccsn3
OpenEye OEToolkits 2.0.7c1cc(c(nc1)NCc2ccc(cc2O)F)c3ccsn3

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InChI

InChI 1.06InChI=1S/C15H12FN3OS/c16-11-4-3-10(14(20)8-11)9-18-15-12(2-1-6-17-15)13-5-7-21-19-13/h1-8,20H,9H2,(H,17,18)

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InChIKey

InChI 1.06VHMHZWAZTGHNTQ-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.015-fluoro-2-({[(3M)-3-(1,2-thiazol-3-yl)pyridin-2-yl]amino}methyl)phenol
OpenEye OEToolkits 2.0.75-fluoranyl-2-[[[3-(1,2-thiazol-3-yl)pyridin-2-yl]amino]methyl]phenol

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PDB entries

Showing all 1 items

PDB-8f9b:
Compound 19 bound to procaspase-6

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