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- ChemComp-XNK: 5-fluoro-2-({[(3M)-3-(1,2,4-oxadiazol-3-yl)pyridin-2-yl]amino}met... -

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Basic information

EntryDatabase: PDB chemical components / ID: XNK
NameName: 5-fluoro-2-({[(3M)-3-(1,2,4-oxadiazol-3-yl)pyridin-2-yl]amino}methyl)phenol

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Chemical information

Composition
Formula: C14H11FN4O2 / Number of atoms: 32 / Formula weight: 286.261 / Formal charge: 0
Others

8f9d

Type: non-polymer / PDB classification: HETAIN / Three letter code: XNK / Ideal coordinates details: Corina / Model coordinates PDB-ID: 8F9D
History
Create componentNov 29, 2022
Initial releaseDec 13, 2023
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 12.01Fc1ccc(CNc2ncccc2c2ncon2)c(O)c1
CACTVS 3.385Oc1cc(F)ccc1CNc2ncccc2c3nocn3
OpenEye OEToolkits 2.0.7c1cc(c(nc1)NCc2ccc(cc2O)F)c3ncon3

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SMILES CANONICAL

CACTVS 3.385Oc1cc(F)ccc1CNc2ncccc2c3nocn3
OpenEye OEToolkits 2.0.7c1cc(c(nc1)NCc2ccc(cc2O)F)c3ncon3

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InChI

InChI 1.06InChI=1S/C14H11FN4O2/c15-10-4-3-9(12(20)6-10)7-17-13-11(2-1-5-16-13)14-18-8-21-19-14/h1-6,8,20H,7H2,(H,16,17)

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InChIKey

InChI 1.06PKBBIWJHJGYQOB-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.015-fluoro-2-({[(3M)-3-(1,2,4-oxadiazol-3-yl)pyridin-2-yl]amino}methyl)phenol
OpenEye OEToolkits 2.0.75-fluoranyl-2-[[[3-(1,2,4-oxadiazol-3-yl)pyridin-2-yl]amino]methyl]phenol

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PDB entries

Showing all 1 items

PDB-8f9d:
Compound 21 bound to procaspase-6

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