Chemical Components in the PDB

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VOR : Summary

Code

VOR

One-letter code

X

Molecule name

Voriconazole

Systematic names

ProgramVersionName
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

Formula

C16 H14 F3 N5 O

Formal charge

0

Molecular weight

349.31 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 Fc1cncnc1C(C(O)(c2ccc(F)cc2F)Cn3ncnc3)C
SMILES CACTVS 3.385 C[CH](c1ncncc1F)[C](O)(Cn2cncn2)c3ccc(F)cc3F
SMILES OpenEye OEToolkits 1.7.6 CC(c1c(cncn1)F)C(Cn2cncn2)(c3ccc(cc3F)F)O
Canonical SMILES CACTVS 3.385 C[C@@H](c1ncncc1F)[C@](O)(Cn2cncn2)c3ccc(F)cc3F
Canonical SMILES OpenEye OEToolkits 1.7.6 C[C@@H](c1c(cncn1)F)[C@](Cn2cncn2)(c3ccc(cc3F)F)O

IUPAC InChI

InChI=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

IUPAC InChI key

BCEHBSKCWLPMDN-MGPLVRAMSA-N
VOR

wwPDB Information

Atom count

39 (25 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2010-04-01

Last modified at

2021-03-13

Status

Released

Obsoleted

Not Assigned