Chemical Components in the PDB

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TPF : Summary

Code

TPF

One-letter code

X

Molecule name

2-(2,4-DIFLUOROPHENYL)-1,3-DI(1H-1,2,4-TRIAZOL-1-YL)PROPAN-2-OL

Synonyms

FLUCONAZOLE
ALPHA-(2,4-DIFLUOROPHENYL)-ALPHA-(1H-1,2,4-TRIAZOLE-1-YLMETHYL)-1H-1,2,4-TRIAZOLE-1-ETHANOL
ELAZOR
TRIFLUCAN
BIOZOLENE

Systematic names

ProgramVersionName
ACDLabs 10.04 2-(2,4-difluorophenyl)-1,3-di-1H-1,2,4-triazol-1-ylpropan-2-ol
OpenEye OEToolkits 1.5.0 2-(2,4-difluorophenyl)-1,3-bis(1,2,4-triazol-1-yl)propan-2-ol

Formula

C13 H12 F2 N6 O

Formal charge

0

Molecular weight

306.271 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 Fc1ccc(c(F)c1)C(O)(Cn2ncnc2)Cn3ncnc3
SMILES CACTVS 3.341 OC(Cn1cncn1)(Cn2cncn2)c3ccc(F)cc3F
SMILES OpenEye OEToolkits 1.5.0 c1cc(c(cc1F)F)C(Cn2cncn2)(Cn3cncn3)O
Canonical SMILES CACTVS 3.341 OC(Cn1cncn1)(Cn2cncn2)c3ccc(F)cc3F
Canonical SMILES OpenEye OEToolkits 1.5.0 c1cc(c(cc1F)F)C(Cn2cncn2)(Cn3cncn3)O

IUPAC InChI

InChI=1S/C13H12F2N6O/c14-10-1-2-11(12(15)3-10)13(22,4-20-8-16-6-18-20)5-21-9-17-7-19-21/h1-3,6-9,22H,4-5H2

IUPAC InChI key

RFHAOTPXVQNOHP-UHFFFAOYSA-N
TPF

wwPDB Information

Atom count

34 (22 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2000-11-03

Last modified at

2020-06-17

Status

Released

Obsoleted

Not Assigned