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- ChemComp-YKN: 2-[DIFLUORO-[(4-METHYL-PYRIMIDINYL)-THIO]METHYL]-BENZOXAZOLE -

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ID or keywords:

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Basic information

EntryDatabase: PDB chemical components / ID: YKN
NameName: 2-[difluoro-[(4-methyl-pyrimidinyl)-thio]methyl]-benzoxazole

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Chemical information

Composition
Formula: C13H9F2N3OS / Number of atoms: 29 / Formula weight: 293.292 / Formal charge: 0
Others

2ykn

Type: non-polymer / PDB classification: HETAIN / Three letter code: YKN / Ideal coordinates details: Corina / Model coordinates PDB-ID: 2YKN
History
Create componentMay 28, 2011
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
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 12.01FC(F)(Sc1nc(ccn1)C)c2nc3ccccc3o2
CACTVS 3.370Cc1ccnc(SC(F)(F)c2oc3ccccc3n2)n1
OpenEye OEToolkits 1.7.2Cc1ccnc(n1)SC(c2nc3ccccc3o2)(F)F

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SMILES CANONICAL

CACTVS 3.370Cc1ccnc(SC(F)(F)c2oc3ccccc3n2)n1
OpenEye OEToolkits 1.7.2Cc1ccnc(n1)SC(c2nc3ccccc3o2)(F)F

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InChI

InChI 1.03InChI=1S/C13H9F2N3OS/c1-8-6-7-16-12(17-8)20-13(14,15)11-18-9-4-2-3-5-10(9)19-11/h2-7H,1H3

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InChIKey

InChI 1.03VJAIXDQDRKEAAZ-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.012-{difluoro[(4-methylpyrimidin-2-yl)sulfanyl]methyl}-1,3-benzoxazole
OpenEye OEToolkits 1.7.22-[bis(fluoranyl)-(4-methylpyrimidin-2-yl)sulfanyl-methyl]-1,3-benzoxazole

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PDB entries

Showing all 2 items

PDB-2ykm:
Crystal structure of HIV-1 Reverse Transcriptase (RT) in complex with a Difluoromethylbenzoxazole (DFMB) Pyrimidine Thioether derivative, a non-nucleoside RT inhibitor (NNRTI)

PDB-2ykn:
Crystal structure of HIV-1 Reverse Transcriptase (RT) in complex with a Difluoromethylbenzoxazole (DFMB) Pyrimidine Thioether derivative, a non-nucleoside RT inhibitor (NNRTI)

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