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- ChemComp-VOR: Voriconazole -

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Basic information

EntryDatabase: PDB chemical components / ID: VOR
NameName: Voriconazole
Synonyms: (2R,3S)-2-(2,4-difluorophenyl)-3-(5-fluoropyrimidin-4-yl)-1-(1H-1,2,4-triazol-1-yl)butan-2-ol
Commentmedication, antifungal*YM

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Chemical information

Composition
Formula: C16H14F3N5O / Number of atoms: 39 / Formula weight: 349.31 / Formal charge: 0
Others

3mdt

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: VOR / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3MDT
History
Create componentApr 1, 2010
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
Modify nameSep 2, 2014
Modify synonymsMar 13, 2021
External linksUniChem / ChemSpider / BindingDB / ChEBI / ChEMBL / ChemicalBook / CompTox / DailyMed / DrugBank / HMDB / KEGG_Ligand / Nikkaji / PubChem / PubChem_TPharma / Rhea / 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 12.01Fc1cncnc1C(C(O)(c2ccc(F)cc2F)Cn3ncnc3)C
CACTVS 3.385C[CH](c1ncncc1F)[C](O)(Cn2cncn2)c3ccc(F)cc3F
OpenEye OEToolkits 1.7.6CC(c1c(cncn1)F)C(Cn2cncn2)(c3ccc(cc3F)F)O

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SMILES CANONICAL

CACTVS 3.385C[C@@H](c1ncncc1F)[C@](O)(Cn2cncn2)c3ccc(F)cc3F
OpenEye OEToolkits 1.7.6C[C@@H](c1c(cncn1)F)[C@](Cn2cncn2)(c3ccc(cc3F)F)O

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InChI

InChI 1.03InChI=1S/C16H14F3N5O/c1-10(15-14(19)5-20-7-22-15)16(25,6-24-9-21-8-23-24)12-3-2-11(17)4-13(12)18/h2-5,7-10,25H,6H2,1H3/t10-,16+/m0/s1

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InChIKey

InChI 1.03BCEHBSKCWLPMDN-MGPLVRAMSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(2R,3S)-2-(2,4-difluorophenyl)-3-(5-fluoropyrimidin-4-yl)-1-(1H-1,2,4-triazol-1-yl)butan-2-ol
OpenEye OEToolkits 1.7.6(2R,3S)-2-[2,4-bis(fluoranyl)phenyl]-3-(5-fluoranylpyrimidin-4-yl)-1-(1,2,4-triazol-1-yl)butan-2-ol

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