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- ChemComp-QKM: 4-{2-[(2R,3R)-3-(2,5-difluorophenyl)-3-hydroxy-4-(1H-1,2,4-triazo... -

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Basic information

EntryDatabase: PDB chemical components / ID: QKM
NameName: 4-{2-[(2R,3R)-3-(2,5-difluorophenyl)-3-hydroxy-4-(1H-1,2,4-triazol-1-yl)butan-2-yl]-1,3-thiazol-4-yl}benzonitrile
Synonyms: Isavuconazole
Commentmedication, antifungal*YM

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Chemical information

Composition
Formula: C22H17F2N5OS / Number of atoms: 48 / Formula weight: 437.465 / Formal charge: 0
Others

6ux0

Type: non-polymer / PDB classification: HETAIN / Three letter code: QKM / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6UX0
History
Create componentNov 7, 2019
Initial releaseOct 21, 2020
Modify synonymsMar 1, 2021
External linksUniChem / ChemSpider / ChEBI / ChEMBL / CompTox / DrugBank / Nikkaji / PubChem / PubChem_TPharma / SureChEMBL / ZINC / 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 12.01CC(C(c1c(ccc(c1)F)F)(Cn2ncnc2)O)c4nc(c3ccc(cc3)C#N)cs4
CACTVS 3.385C[CH](c1scc(n1)c2ccc(cc2)C#N)[C](O)(Cn3cncn3)c4cc(F)ccc4F
OpenEye OEToolkits 2.0.7CC(c1nc(cs1)c2ccc(cc2)C#N)C(Cn3cncn3)(c4cc(ccc4F)F)O

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SMILES CANONICAL

CACTVS 3.385C[C@@H](c1scc(n1)c2ccc(cc2)C#N)[C@](O)(Cn3cncn3)c4cc(F)ccc4F
OpenEye OEToolkits 2.0.7C[C@@H](c1nc(cs1)c2ccc(cc2)C#N)[C@](Cn3cncn3)(c4cc(ccc4F)F)O

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InChI

InChI 1.03InChI=1S/C22H17F2N5OS/c1-14(21-28-20(10-31-21)16-4-2-15(9-25)3-5-16)22(30,11-29-13-26-12-27-29)18-8-17(23)6-7-19(18)24/h2-8,10,12-14,30H,11H2,1H3/t14-,22+/m0/s1

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InChIKey

InChI 1.03DDFOUSQFMYRUQK-RCDICMHDSA-N

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SYSTEMATIC NAME

ACDLabs 12.014-{2-[(2R,3R)-3-(2,5-difluorophenyl)-3-hydroxy-4-(1H-1,2,4-triazol-1-yl)butan-2-yl]-1,3-thiazol-4-yl}benzonitrile
OpenEye OEToolkits 2.0.74-[2-[(2~{R},3~{R})-3-[2,5-bis(fluoranyl)phenyl]-3-oxidanyl-4-(1,2,4-triazol-1-yl)butan-2-yl]-1,3-thiazol-4-yl]benzenecarbonitrile

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PDB entries

Showing all 1 items

PDB-6ux0:
Isavuconazole bound complex of Acanthamoeba castellanii CYP51

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